Accuracy
tetraethyllead
8082 Tetraethyllead
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Geometry predicted using PM7
ΔHf: 18.0 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.
I.P.: 8.1 eV, REF: J. K. Kochi, "Organometallic Mechanisms and Catalysis"; Academic Press: New York, 1978, p 454.
SYMMETRY PM7
Tetraethyllead
H=18.0 HR=PW91D I=8.13 IR=K1978
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.51637948 +1 0.0000000 +0 0.0000000 +0 1 0 0
Pb 2.13885090 +1 111.5604561 +1 0.0000000 +0 2 1 0
C 2.13885090 +0 109.4818950 +1 179.5101837 +1 3 2 1
C 1.51637948 +0 111.5604561 +0 65.0968820 +1 4 3 2
C 2.13885090 +0 109.4818950 +0 59.7754813 +1 3 2 1
C 1.51637948 +0 111.5604561 +0 59.8938268 +1 6 3 2
C 2.13885090 +0 109.4818950 +0 179.5782820 +1 3 6 7
C 1.51637948 +0 111.5604561 +0 65.1832548 +1 8 3 6
H 1.09716646 +1 111.6345027 +1 179.6194370 +1 5 4 3
H 1.09716646 +0 111.6345027 +0 59.9220568 +1 5 4 3
H 1.09716646 +0 111.6345027 +0 -60.6969652 +1 5 4 3
H 1.09574466 +1 106.2019881 +1 -57.2298435 +1 4 3 2
H 1.09574466 +0 106.2019881 +0 -172.6602774 +1 4 3 2
H 1.09574466 +0 106.2019881 +0 57.2562672 +1 2 3 4
H 1.09574466 +0 106.2019881 +0 -58.1689689 +1 2 3 4
H 1.09716646 +0 111.6345027 +0 -179.6177108 +1 1 2 3
H 1.09716646 +0 111.6345027 +0 60.7020545 +1 1 2 3
H 1.09716646 +0 111.6345027 +0 -59.9619958 +1 1 2 3
H 1.09716646 +0 111.6345027 +0 -179.6676871 +1 7 6 3
H 1.09716646 +0 111.6345027 +0 60.6446487 +1 7 6 3
H 1.09716646 +0 111.6345027 +0 -60.0120053 +1 7 6 3
H 1.09574466 +0 106.2019881 +0 57.3291909 +1 6 3 8
H 1.09574466 +0 106.2019881 +0 -58.0974550 +1 6 3 8
H 1.09716646 +0 111.6345027 +0 179.6298333 +1 9 8 3
H 1.09716646 +0 111.6345027 +0 59.9398482 +1 9 8 3
H 1.09716646 +0 111.6345027 +0 -60.6834704 +1 9 8 3
H 1.09574466 +0 106.2019881 +0 -57.1544740 +1 8 3 6
H 1.09574466 +0 106.2019881 +0 -172.5785106 +1 8 3 6
3 1 4 6 8
2 1 5 7 9
3 2 5 7 9
4 2 6 8
10 1 11 12 17 18 19 20 21 22 25 26
10 1 27
10 2 11 12 17 18 19 20 21 22 25 26
10 2 27
13 1 14 15 16 23 24 28 29
13 2 14 15 16 23 24 28 29