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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	-114.347807
Energy at 298.15K	-114.343960
HF Energy	-113.783516
Nuclear repulsion energy	31.047636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4049	3815	104.74
2	A'	3101	2922	162.20
3	A'	1646	1551	53.34
4	A'	1447	1363	138.44
5	A'	1332	1255	140.38
6	A"	1127	1062	148.23

Atom	x (Å)	y (Å)
C1	0.010	0.748
O2	0.010	-0.574
H3	-1.081	0.969
H4	0.943	-0.865

	C1	O2	H3	H4
C1		1.3218	1.1131	1.8633
O2	1.3218		1.8899	0.9776
H3	1.1131	1.8899		2.7316
H4	1.8633	0.9776	2.7316

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: G3

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	-114.340332
Energy at 298.15K	-114.341785
HF Energy	-113.774487
Nuclear repulsion energy	30.968213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3979	3749	39.10
2	A'	2997	2823	234.35
3	A'	1611	1518	57.15
4	A'	1449	1365	198.39
5	A'	1370	1291	14.96
6	A"	1042	982	51.62

Atom	x (Å)	y (Å)
C1	0.123	0.747
O2	0.123	-0.569
H3	-0.952	1.067
H4	-0.765	-0.993

	C1	O2	H3	H4
C1		1.3156	1.1210	1.9530
O2	1.3156		1.9570	0.9834
H3	1.1210	1.9570		2.0686
H4	1.9530	0.9834	2.0686