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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	-113.939052
Energy at 298.15K	-113.940456
HF Energy	-113.726876
Nuclear repulsion energy	29.826297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3495	47.43
2	A'	2797	2683	167.64
3	A'	1510	1448	41.28
4	A'	1239	1189	13.83
5	A'	1202	1153	247.96
6	A"	1088	1044	176.02

Atom	x (Å)	y (Å)
C1	0.012	0.773
O2	0.012	-0.587
H3	-1.092	1.006
H4	0.920	-0.952

	C1	O2	H3	H4
C1		1.3596	1.1282	1.9489
O2	1.3596		1.9377	0.9783
H3	1.1282	1.9377		2.8068
H4	1.9489	0.9783	2.8068

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCD/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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	hartrees
Energy at 0K	-113.928995
Energy at 298.15K	-113.930387
HF Energy	-113.715494
Nuclear repulsion energy	29.747228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3342	2.09
2	A'	2620	2514	255.60
3	A'	1467	1407	71.93
4	A'	1259	1208	21.07
5	A'	1214	1165	151.45
6	A"	1002	961	74.31

Atom	x (Å)	y (Å)
C1	0.122	0.772
O2	0.122	-0.582
H3	-0.974	1.100
H4	-0.733	-1.073

	C1	O2	H3	H4
C1		1.3535	1.1443	2.0333
O2	1.3535		2.0076	0.9858
H3	1.1443	2.0076		2.1868
H4	2.0333	0.9858	2.1868