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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	-114.422365
Energy at 298.15K	-114.423785
HF Energy	-114.422365
Nuclear repulsion energy	30.874339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3788	3618	76.11
2	A'	2885	2755	138.70
3	A'	1518	1450	31.20
4	A'	1371	1310	97.92
5	A'	1230	1174	116.92
6	A"	1109	1059	126.92

Atom	x (Å)	y (Å)
C1	-0.004	0.726
O2	-0.004	-0.577
H3	0.969	1.125
H4	-0.914	-0.866

	C1	O2	H3	H4
C1		1.3026	1.0516	1.8339
O2	1.3026		1.9602	0.9554
H3	1.0516	1.9602		2.7407
H4	1.8339	0.9554	2.7407

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: wB97X-D/TZVP

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	-114.412449
Energy at 298.15K	-114.413854
HF Energy	-114.412449
Nuclear repulsion energy	30.777106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3482	15.99
2	A'	2770	2646	214.95
3	A'	1480	1414	53.44
4	A'	1367	1306	101.64
5	A'	1229	1173	27.85
6	A"	1020	974	39.03

Atom	x (Å)	y (Å)
C1	0.116	0.733
O2	0.116	-0.572
H3	-0.860	1.144
H4	-0.766	-0.965

	C1	O2	H3	H4
C1		1.3048	1.0592	1.9129
O2	1.3048		1.9744	0.9654
H3	1.0592	1.9744		2.1112
H4	1.9129	0.9654	2.1112

Number	Element	Mulliken
1	C	-0.146
2	O	-0.252
3	H	0.069
4	H	0.329

	x	y	z	Total
	-0.185	-1.689	0.000	1.699
CHELPG
AIM
ESP

	x	y	z
x	2.791	0.463	0.000
y	0.463	2.841	0.000
z	0.000	0.000	1.876

<r²>	17.322
(<r²>)^1/2	4.162