Accuracy
CrCpCl2O(0) (AFEHIC) r
3209 CrCpCl2O (AFEHIC) (Geo)
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REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
UHF PM7
CrCpCl2O (AFEHIC)
<Cr-Cl> <><Cl-Cr-Cl> <Cr-O><><> <Cr-C> GR=CCDC
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.24659300 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.11349198 +1 96.4796670 +1 0.0000000 +0 1 2 0
O 1.58556400 +1 102.1029809 +1 -103.9976158 +1 1 2 3
C 2.23775200 +1 124.7589911 +1 -108.6040229 +1 1 2 4
C 1.44255151 +1 72.5391969 +1 -127.5152601 +1 5 1 2
C 1.45699884 +1 107.0430769 +1 68.1788374 +1 6 5 1
C 1.41342926 +1 108.5323713 +1 -2.0228397 +1 7 6 5
C 1.43735027 +1 73.5626419 +1 116.2088461 +1 5 1 6
C 1.47979381 +1 123.6010938 +1 122.2392666 +1 5 1 9
H 1.10474649 +1 110.2779342 +1 179.6921860 +1 10 5 1
H 1.10211762 +1 112.7159585 +1 -119.5024572 +1 10 5 11
H 1.10251800 +1 112.6195651 +1 -121.0555935 +1 10 5 12
C 1.47781005 +1 126.6972209 +1 169.3062682 +1 6 5 7
H 1.10453266 +1 110.5037746 +1 -91.4439244 +1 14 6 5
H 1.10266040 +1 112.4554208 +1 -119.4622173 +1 14 6 15
H 1.10114408 +1 112.5938230 +1 -120.8908146 +1 14 6 16
C 1.47557227 +1 125.3388358 +1 174.9093743 +1 7 6 8
H 1.10489114 +1 110.4085414 +1 -94.5070412 +1 18 7 6
H 1.10242033 +1 112.5934303 +1 -119.4157457 +1 18 7 19
H 1.10206924 +1 112.7692723 +1 -121.2966918 +1 18 7 20
C 1.47549676 +1 125.9091591 +1 174.8057013 +1 8 7 6
H 1.10449184 +1 110.4878393 +1 -80.1846107 +1 22 8 7
H 1.10285452 +1 112.7061656 +1 -119.3092038 +1 22 8 23
H 1.10217305 +1 112.5974576 +1 -120.9740087 +1 22 8 24
C 1.47737768 +1 126.8468397 +1 121.8348176 +1 9 5 1
H 1.10418395 +1 110.6075055 +1 92.3542103 +1 26 9 5
H 1.10111768 +1 112.6033982 +1 -119.8376627 +1 26 9 27
H 1.10349294 +1 112.3542362 +1 -120.6655090 +1 26 9 28