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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	-114.118057
Energy at 298.15K	-114.119490
HF Energy	-113.814476
Nuclear repulsion energy	30.937957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3613	66.29
2	A'	2972	2762	139.81
3	A'	1591	1478	41.42
4	A'	1414	1314	105.60
5	A'	1292	1200	126.44
6	A"	1157	1075	140.40

Atom	x (Å)	y (Å)
C1	0.011	0.738
O2	0.011	-0.565
H3	-1.073	0.974
H4	0.915	-0.879

	C1	O2	H3	H4
C1		1.3029	1.1098	1.8523
O2	1.3029		1.8825	0.9571
H3	1.1098	1.8825		2.7178
H4	1.8523	0.9571	2.7178

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CID/6-311G*

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	-114.108056
Energy at 298.15K	-114.109478
HF Energy	-113.804662
Nuclear repulsion energy	30.840346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3505	10.68
2	A'	2858	2655	216.36
3	A'	1547	1437	56.46
4	A'	1412	1312	140.43
5	A'	1329	1234	16.93
6	A"	1062	986	49.01

Atom	x (Å)	y (Å)
C1	0.121	0.738
O2	0.121	-0.563
H3	-0.950	1.062
H4	-0.745	-0.984

	C1	O2	H3	H4
C1		1.3010	1.1189	1.9269
O2	1.3010		1.9463	0.9623
H3	1.1189	1.9463		2.0559
H4	1.9269	0.9623	2.0559