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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	-113.340262
Energy at 298.15K	-113.341677
HF Energy	-113.145339
Nuclear repulsion energy	29.942111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3323	33.19
2	A'	2799	2607	161.46
3	A'	1540	1435	37.36
4	A'	1292	1204	7.01
5	A'	1225	1141	220.59
6	A"	1106	1031	153.36

Atom	x (Å)	y (Å)
C1	0.011	0.767
O2	0.011	-0.584
H3	-1.088	1.002
H4	0.936	-0.929

	C1	O2	H3	H4
C1		1.3511	1.1235	1.9317
O2	1.3511		1.9293	0.9871
H3	1.1235	1.9293		2.7969
H4	1.9317	0.9871	2.7969

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CID/3-21G

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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	hartrees
Energy at 0K	-113.331226
Energy at 298.15K	-113.332630
HF Energy	-113.135351
Nuclear repulsion energy	29.921191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3184	5.11
2	A'	2641	2461	231.15
3	A'	1506	1403	69.43
4	A'	1305	1216	37.83
5	A'	1243	1158	106.30
6	A"	1031	960	58.24

Atom	x (Å)	y (Å)
C1	0.122	0.763
O2	0.122	-0.579
H3	-0.963	1.102
H4	-0.752	-1.052

	C1	O2	H3	H4
C1		1.3415	1.1370	2.0146
O2	1.3415		2.0004	0.9943
H3	1.1370	2.0004		2.1643
H4	2.0146	0.9943	2.1643