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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	-114.082519
Energy at 298.15K	-114.083942
HF Energy	-113.782447
Nuclear repulsion energy	30.627837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3509	64.54
2	A'	2915	2736	157.37
3	A'	1562	1466	41.30
4	A'	1395	1310	96.27
5	A'	1256	1179	130.37
6	A"	1125	1056	130.77

Atom	x (Å)	y (Å)
C1	0.011	0.745
O2	0.011	-0.571
H3	-1.084	0.970
H4	0.936	-0.872

	C1	O2	H3	H4
C1		1.3161	1.1172	1.8632
O2	1.3161		1.8900	0.9734
H3	1.1172	1.8900		2.7336
H4	1.8632	0.9734	2.7336

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP3/6-31G*

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	-114.073790
Energy at 298.15K	-114.075203
HF Energy	-113.773462
Nuclear repulsion energy	30.559089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3400	13.48
2	A'	2812	2639	224.95
3	A'	1522	1429	47.82
4	A'	1397	1311	117.27
5	A'	1295	1215	33.71
6	A"	1044	980	46.90

Atom	x (Å)	y (Å)
C1	0.123	0.745
O2	0.123	-0.568
H3	-0.956	1.063
H4	-0.760	-0.991

	C1	O2	H3	H4
C1		1.3122	1.1249	1.9468
O2	1.3122		1.9549	0.9784
H3	1.1249	1.9549		2.0628
H4	1.9468	0.9784	2.0628