PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bicyclopentadienyl dimethyl titanium
2883 Bicyclopentadienyl dimethyl titanium
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ΔHf: 12.2 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
SHIFT=80 PM7
Bicyclopentadienyl dimethyl titanium
H=12.2 HR=NIST
Ti 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.39863160 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.43042217 +1 71.7384246 +1 0.0000000 +0 2 1 0
C 1.44081075 +1 107.8971851 +1 64.6625717 +1 3 2 1
C 1.43068479 +1 107.9012140 +1 0.0057310 +1 4 3 2
C 1.43377452 +1 72.8260543 +1 116.3747267 +1 2 1 3
H 1.08165538 +1 129.7254866 +1 122.0867387 +1 2 1 6
H 1.08058503 +1 125.3822600 +1 167.1000688 +1 3 2 4
H 1.08055001 +1 125.3405190 +1 167.1807807 +1 4 3 5
H 1.08157757 +1 125.5369069 +1 169.0481614 +1 5 4 3
H 1.08105127 +1 125.4327465 +1 127.2927228 +1 6 2 1
C 2.39710797 +1 117.7606284 +1 77.7087809 +1 1 2 3
C 1.43374870 +1 72.8977706 +1 166.8789653 +1 12 1 2
C 1.43341619 +1 108.0523225 +1 64.1749058 +1 13 12 1
C 1.43059698 +1 108.0657626 +1 -0.6705412 +1 14 13 12
C 1.43072848 +1 71.7182369 +1 116.3220307 +1 12 1 13
H 1.08171406 +1 129.7639779 +1 121.4952132 +1 12 1 16
H 1.08098212 +1 125.4206596 +1 168.4918212 +1 13 12 14
H 1.08162675 +1 125.4880954 +1 169.6112077 +1 14 13 15
H 1.08055043 +1 125.3924025 +1 167.6394043 +1 15 14 13
H 1.08058740 +1 125.3903700 +1 128.1050961 +1 16 12 1
C 2.18374711 +1 76.4920044 +1 66.3275189 +1 1 2 12
C 2.18298186 +1 118.8701282 +1 88.6675173 +1 1 2 22
H 1.09608173 +1 107.4013257 +1 60.5585588 +1 22 1 2
H 1.09573365 +1 107.7374053 +1 117.0400530 +1 22 1 24
H 1.09459638 +1 115.3380991 +1 121.5867950 +1 22 1 25
H 1.09648997 +1 107.1886822 +1 -20.6971116 +1 23 1 2
H 1.09492794 +1 115.1624835 +1 121.0410993 +1 23 1 27
H 1.09542476 +1 108.3382457 +1 121.8254901 +1 23 1 28