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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	-113.340524
Energy at 298.15K	-113.341935
HF Energy	-113.144639
Nuclear repulsion energy	29.772451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3314	47.47
2	A'	2822	2685	170.14
3	A'	1526	1452	28.31
4	A'	1272	1210	0.01
5	A'	1190	1132	192.44
6	A"	1128	1073	146.42

Atom	x (Å)	y (Å)
C1	0.010	0.772
O2	0.010	-0.589
H3	-1.088	1.001
H4	0.948	-0.917

	C1	O2	H3	H4
C1		1.3613	1.1217	1.9321
O2	1.3613		1.9328	0.9938
H3	1.1217	1.9328		2.7976
H4	1.9321	0.9938	2.7976

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2/3-21G*

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	-113.331183
Energy at 298.15K	-113.332586
HF Energy	-113.134812
Nuclear repulsion energy	29.781144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3150	2.31
2	A'	2658	2528	246.54
3	A'	1491	1419	69.92
4	A'	1293	1230	17.02
5	A'	1210	1151	85.45
6	A"	1057	1005	52.39

Atom	x (Å)	y (Å)
C1	0.123	0.767
O2	0.123	-0.582
H3	-0.960	1.107
H4	-0.762	-1.052

	C1	O2	H3	H4
C1		1.3484	1.1356	2.0229
O2	1.3484		2.0062	1.0023
H3	1.1356	2.0062		2.1682
H4	2.0229	1.0023	2.1682