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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	-113.352972
Energy at 298.15K	-113.354381
HF Energy	-113.144798
Nuclear repulsion energy	29.825744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3342	25.63
2	A'	2725	2607	168.48
3	A'	1524	1457	35.52
4	A'	1277	1222	3.31
5	A'	1207	1154	214.02
6	A"	1099	1051	147.45

Atom	x (Å)	y (Å)
C1	0.011	0.770
O2	0.011	-0.587
H3	-1.095	1.001
H4	0.943	-0.926

	C1	O2	H3	H4
C1		1.3562	1.1297	1.9350
O2	1.3562		1.9346	0.9919
H3	1.1297	1.9346		2.8046
H4	1.9350	0.9919	2.8046

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCD/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	-113.344191
Energy at 298.15K	-113.345590
HF Energy	-113.134834
Nuclear repulsion energy	29.810157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3191	5.79
2	A'	2565	2454	238.03
3	A'	1490	1425	65.83
4	A'	1291	1235	31.32
5	A'	1223	1170	105.24
6	A"	1022	977	56.98

Atom	x (Å)	y (Å)
C1	0.123	0.765
O2	0.123	-0.581
H3	-0.969	1.105
H4	-0.758	-1.052

	C1	O2	H3	H4
C1		1.3458	1.1435	2.0199
O2	1.3458		2.0082	0.9995
H3	1.1435	2.0082		2.1675
H4	2.0199	0.9995	2.1675