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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	-114.331861
Energy at 298.15K	-114.333281
HF Energy	-113.845810
Nuclear repulsion energy	30.925703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3816	3816	92.02
2	A'	2915	2915	116.97
3	A'	1528	1528	24.72
4	A'	1368	1368	97.86
5	A'	1238	1238	138.38
6	A"	1100	1100	116.95

Atom	x (Å)	y (Å)
C1	0.011	0.737
O2	0.011	-0.566
H3	-1.069	0.980
H4	0.922	-0.870

	C1	O2	H3	H4
C1		1.3032	1.1068	1.8470
O2	1.3032		1.8863	0.9603
H3	1.1068	1.8863		2.7178
H4	1.8470	0.9603	2.7178

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD=FULL/aug-cc-pVQZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-114.323964
Energy at 298.15K	-114.325373
HF Energy	-113.837415
Nuclear repulsion energy	30.825744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3719	24.58
2	A'	2826	2826	172.10
3	A'	1498	1498	42.91
4	A'	1364	1364	102.77
5	A'	1261	1261	43.86
6	A"	1022	1022	27.18

Atom	x (Å)	y (Å)
C1	0.121	0.738
O2	0.121	-0.565
H3	-0.944	1.063
H4	-0.755	-0.967

	C1	O2	H3	H4
C1		1.3030	1.1137	1.9170
O2	1.3030		1.9460	0.9643
H3	1.1137	1.9460		2.0392
H4	1.9170	0.9643	2.0392