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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	-114.273776
Energy at 298.15K	-114.275178
HF Energy	-114.273776
Nuclear repulsion energy	30.291349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3437	26.42
2	A'	2711	2666	183.88
3	A'	1499	1474	27.72
4	A'	1289	1268	39.47
5	A'	1177	1158	121.91
6	A"	1089	1071	110.48

Atom	x (Å)	y (Å)
C1	0.011	0.754
O2	0.011	-0.577
H3	-1.108	0.958
H4	0.953	-0.867

	C1	O2	H3	H4
C1		1.3305	1.1369	1.8753
O2	1.3305		1.8987	0.9863
H3	1.1369	1.8987		2.7529
H4	1.8753	0.9863	2.7529

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBEPBEultrafine/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-114.266329
Energy at 298.15K	-114.267719
HF Energy	-114.266329
Nuclear repulsion energy	30.278993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3120	108.10
2	A'	2618	2574	273.34
3	A'	1447	1423	52.07
4	A'	1316	1294	27.31
5	A'	1166	1147	18.20
6	A"	1013	996	34.49

Atom	x (Å)	y (Å)
C1	0.124	0.749
O2	0.124	-0.568
H3	-0.970	1.078
H4	-0.766	-1.026

	C1	O2	H3	H4
C1		1.3175	1.1420	1.9860
O2	1.3175		1.9764	1.0010
H3	1.1420	1.9764		2.1137
H4	1.9860	1.0010	2.1137

Number	Element	Mulliken
1	C	-0.122
2	O	-0.422
3	H	0.117
4	H	0.427

	x	y	z	Total
	0.437	-1.722	0.000	1.776
CHELPG
AIM
ESP

	x	y	z
x	2.549	-0.636	0.000
y	-0.636	2.450	0.000
z	0.000	0.000	1.353

<r²>	17.398
(<r²>)^1/2	4.171