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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	-113.945002
Energy at 298.15K	-113.946394
HF Energy	-113.726028
Nuclear repulsion energy	29.632645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3466	44.99
2	A'	2777	2676	171.59
3	A'	1498	1444	38.08
4	A'	1209	1165	24.86
5	A'	1149	1108	192.03
6	A"	1069	1030	173.24

Atom	x (Å)	y (Å)
C1	0.012	0.780
O2	0.012	-0.592
H3	-1.094	1.007
H4	0.926	-0.949

	C1	O2	H3	H4
C1		1.3719	1.1295	1.9550
O2	1.3719		1.9442	0.9807
H3	1.1295	1.9442		2.8113
H4	1.9550	0.9807	2.8113

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: QCISD/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	-113.935050
Energy at 298.15K	-113.936431
HF Energy	-113.714771
Nuclear repulsion energy	29.575330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3272	4.63
2	A'	2602	2507	259.64
3	A'	1451	1398	71.85
4	A'	1235	1190	1.22
5	A'	1160	1118	117.73
6	A"	985	950	66.75

Atom	x (Å)	y (Å)
C1	0.122	0.777
O2	0.122	-0.586
H3	-0.975	1.104
H4	-0.737	-1.078

	C1	O2	H3	H4
C1		1.3633	1.1452	2.0443
O2	1.3633		2.0149	0.9900
H3	1.1452	2.0149		2.1942
H4	2.0443	0.9900	2.1942