PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sic3br (brmsad)
4175 SiC3Br (BRMSAD)
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ΔHf: -140.1 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
SiC3Br (BRMSAD)
H=-140.1 HR=PW91D
Br 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Si 2.20991334 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.88645553 +1 109.2470163 +1 0.0000000 +0 2 1 0
Si 3.09987416 +1 144.4502547 +1 119.8452553 +1 2 1 3
C 4.74614018 +1 131.4591945 +1 120.1979885 +1 2 1 4
C 1.89656798 +1 89.4066466 +1 -125.1602089 +1 4 2 1
C 1.89676258 +1 89.4161969 +1 -109.1627869 +1 4 2 6
C 3.08652996 +1 145.0605341 +1 -30.0412800 +1 6 4 2
C 1.88673805 +1 109.2318196 +1 -120.0699578 +1 2 1 5
C 1.88563176 +1 109.3993805 +1 119.9651630 +1 2 1 9
C 3.09393830 +1 89.8631026 +1 150.0858483 +1 10 2 1
C 1.86893511 +1 144.6712082 +1 -125.3434167 +1 4 2 7
H 1.10429146 +1 133.7827864 +1 177.4917684 +1 5 2 1
H 1.10472389 +1 98.7240972 +1 -124.3659887 +1 5 2 13
H 1.10452415 +1 100.0475129 +1 -109.4920119 +1 5 2 14
H 1.12158999 +1 110.0347684 +1 -121.5580771 +1 6 4 8
H 1.12164206 +1 110.1242773 +1 -116.6144385 +1 6 4 16
H 1.12162577 +1 110.0036261 +1 151.4784682 +1 7 4 2
H 1.12169803 +1 110.0968573 +1 116.5446361 +1 7 4 18
H 1.10437079 +1 92.3784184 +1 -125.1661496 +1 8 6 4
H 1.10460713 +1 91.1032192 +1 -107.4378850 +1 8 6 20
H 1.10450253 +1 146.8005495 +1 -125.0831966 +1 8 6 21
H 1.12330590 +1 110.4238669 +1 -58.7199539 +1 3 2 1
H 1.12321408 +1 110.4928511 +1 117.0584322 +1 3 2 23
H 1.12327723 +1 110.3864734 +1 -58.4149548 +1 9 2 1
H 1.12308784 +1 110.4634654 +1 117.0597588 +1 9 2 25
H 1.12322572 +1 110.4803446 +1 -91.6079980 +1 10 2 11
H 1.12319368 +1 110.5467839 +1 -117.0981682 +1 10 2 27
H 1.12181278 +1 145.3682031 +1 126.8367096 +1 11 10 2
H 1.12137987 +1 91.9090016 +1 122.6058247 +1 11 10 29
H 1.10439736 +1 111.4963852 +1 179.6995963 +1 12 4 2
H 1.10453892 +1 111.5439580 +1 120.0021980 +1 12 4 31
H 1.10455120 +1 111.5107965 +1 120.0328626 +1 12 4 32
Si 1.89715166 +1 110.3972875 +1 -121.8104391 +1 6 4 17
Si 1.89673633 +1 110.4355796 +1 121.8299379 +1 7 4 19