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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	-112.835496
Energy at 298.15K	-112.836885
HF Energy	-112.835496
Nuclear repulsion energy	29.546946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3253	11.43
2	A'	2994	2649	90.10
3	A'	1649	1459	28.48
4	A'	1400	1239	8.36
5	A'	1270	1124	73.85
6	A"	1128	998	58.19

Atom	x (Å)	y (Å)
C1	0.010	0.775
O2	0.010	-0.589
H3	-1.139	0.930
H4	0.999	-0.868

	C1	O2	H3	H4
C1		1.3640	1.1596	1.9180
O2	1.3640		1.9047	1.0278
H3	1.1596	1.9047		2.7939
H4	1.9180	1.0278	2.7939

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B3PW91/STO-3G

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	-112.826898
Energy at 298.15K	-112.828270
HF Energy	-112.826898
Nuclear repulsion energy	29.590057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3050	90.78
2	A'	2941	2603	110.35
3	A'	1591	1408	26.49
4	A'	1421	1257	18.11
5	A'	1242	1099	13.01
6	A"	1048	927	18.39

Atom	x (Å)	y (Å)
C1	0.129	0.767
O2	0.129	-0.582
H3	-0.991	1.069
H4	-0.815	-1.017

	C1	O2	H3	H4
C1		1.3486	1.1600	2.0188
O2	1.3486		1.9950	1.0401
H3	1.1600	1.9950		2.0941
H4	2.0188	1.0401	2.0941

Number	Element	Mulliken
1	C	-0.056
2	O	-0.185
3	H	0.010
4	H	0.231

	x	y	z	Total
	0.526	-1.563	0.000	1.649
CHELPG
AIM
ESP

	x	y	z
x	1.401	-0.660	0.000
y	-0.660	1.470	0.000
z	0.000	0.000	0.631

<r²>	17.123
(<r²>)^1/2	4.138