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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-114.261193
Energy at 298.15K	-114.262605
HF Energy	-113.837431
Nuclear repulsion energy	30.609128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3737	3625
2	A'	2862	2776
3	A'	1507	1462
4	A'	1313	1274
5	A'	1211	1174
6	A"	1081	1048

Atom	x (Å)	y (Å)
C1	0.010	0.746
O2	0.010	-0.573
H3	-1.079	0.979
H4	0.932	-0.868

	C1	O2	H3	H4
C1		1.3195	1.1139	1.8585
O2	1.3195		1.8964	0.9678
H3	1.1139	1.8964		2.7304
H4	1.8585	0.9678	2.7304

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-114.253629
Energy at 298.15K	-114.255029
HF Energy	-113.829121
Nuclear repulsion energy	30.514751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3630	3520
2	A'	2773	2690
3	A'	1471	1427
4	A'	1315	1276
5	A'	1227	1190
6	A"	1002	972

Atom	x (Å)	y (Å)
C1	0.123	0.747
O2	0.123	-0.572
H3	-0.952	1.066
H4	-0.765	-0.969

	C1	O2	H3	H4
C1		1.3186	1.1207	1.9316
O2	1.3186		1.9590	0.9723
H3	1.1207	1.9590		2.0438
H4	1.9316	0.9723	2.0438