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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	-114.119367
Energy at 298.15K	-114.120788
HF Energy	-113.798464
Nuclear repulsion energy	30.653391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3843	3622	89.41
2	A'	2972	2800	138.52
3	A'	1542	1453	42.18
4	A'	1366	1287	130.76
5	A'	1246	1174	123.22
6	A"	1115	1051	132.10

Atom	x (Å)	y (Å)
C1	0.011	0.746
O2	0.011	-0.571
H3	-1.075	0.973
H4	0.926	-0.882

	C1	O2	H3	H4
C1		1.3178	1.1087	1.8680
O2	1.3178		1.8875	0.9670
H3	1.1087	1.8875		2.7284
H4	1.8680	0.9670	2.7284

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCD/6-31+G**

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	-114.109355
Energy at 298.15K	-114.110761
HF Energy	-113.788166
Nuclear repulsion energy	30.545094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3739	3524	21.55
2	A'	2861	2696	215.42
3	A'	1501	1414	53.95
4	A'	1358	1280	149.01
5	A'	1257	1185	36.00
6	A"	1018	959	42.86

Atom	x (Å)	y (Å)
C1	0.122	0.748
O2	0.122	-0.570
H3	-0.951	1.058
H4	-0.755	-0.987

	C1	O2	H3	H4
C1		1.3173	1.1169	1.9440
O2	1.3173		1.9495	0.9713
H3	1.1169	1.9495		2.0548
H4	1.9440	0.9713	2.0548