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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	-114.100164
Energy at 298.15K	-114.101577
HF Energy	-113.781325
Nuclear repulsion energy	30.357688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3638	3490
2	A'	2836	2720
3	A'	1535	1472
4	A'	1321	1267
5	A'	1225	1175
6	A"	1101	1057

Atom	x (Å)	y (Å)
C1	0.010	0.753
O2	0.010	-0.577
H3	-1.091	0.970
H4	0.945	-0.870

	C1	O2	H3	H4
C1		1.3305	1.1231	1.8726
O2	1.3305		1.9000	0.9792
H3	1.1231	1.9000		2.7446
H4	1.8726	0.9792	2.7446

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: QCISD(T)/6-31G*

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	-114.091782
Energy at 298.15K	-114.093182
HF Energy	-113.772441
Nuclear repulsion energy	30.303758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3487	3345
2	A'	2728	2617
3	A'	1491	1430
4	A'	1330	1276
5	A'	1251	1200
6	A"	1013	971

Atom	x (Å)	y (Å)
C1	0.123	0.752
O2	0.123	-0.573
H3	-0.962	1.070
H4	-0.766	-0.997

	C1	O2	H3	H4
C1		1.3245	1.1309	1.9617
O2	1.3245		1.9689	0.9856
H3	1.1309	1.9689		2.0757
H4	1.9617	0.9856	2.0757