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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	-114.188331
Energy at 298.15K	-114.189748
HF Energy	-113.832172
Nuclear repulsion energy	30.615166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3749	3608
2	A'	2886	2778
3	A'	1525	1468
4	A'	1327	1277
5	A'	1219	1173
6	A"	1103	1062

Atom	x (Å)	y (Å)
C1	0.010	0.746
O2	0.010	-0.573
H3	-1.080	0.976
H4	0.934	-0.866

	C1	O2	H3	H4
C1		1.3188	1.1144	1.8578
O2	1.3188		1.8943	0.9692
H3	1.1144	1.8943		2.7295
H4	1.8578	0.9692	2.7295

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD(T)/TZVP

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	-114.178671
Energy at 298.15K	-114.180069
HF Energy	-113.822097
Nuclear repulsion energy	30.521516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3616	3480
2	A'	2780	2676
3	A'	1483	1427
4	A'	1321	1271
5	A'	1207	1162
6	A"	1004	966

Atom	x (Å)	y (Å)
C1	0.123	0.747
O2	0.123	-0.571
H3	-0.955	1.059
H4	-0.764	-0.975

	C1	O2	H3	H4
C1		1.3172	1.1223	1.9367
O2	1.3172		1.9540	0.9746
H3	1.1223	1.9540		2.0434
H4	1.9367	0.9746	2.0434