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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	-112.836762
Energy at 298.15K	-112.838154
HF Energy	-112.836762
Nuclear repulsion energy	29.672356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3276	9.46
2	A'	3018	2664	87.23
3	A'	1651	1458	30.58
4	A'	1419	1253	14.08
5	A'	1279	1129	73.77
6	A"	1135	1002	59.18

Atom	x (Å)	y (Å)
C1	0.010	0.771
O2	0.010	-0.586
H3	-1.136	0.928
H4	0.994	-0.870

	C1	O2	H3	H4
C1		1.3573	1.1565	1.9136
O2	1.3573		1.8983	1.0241
H3	1.1565	1.8983		2.7869
H4	1.9136	1.0241	2.7869

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B1B95/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	-112.828061
Energy at 298.15K	-112.829437
HF Energy	-112.828061
Nuclear repulsion energy	29.703595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3092	72.29
2	A'	2962	2615	108.57
3	A'	1597	1410	27.36
4	A'	1436	1268	21.79
5	A'	1261	1113	17.03
6	A"	1053	929	20.45

Atom	x (Å)	y (Å)
C1	0.129	0.764
O2	0.129	-0.579
H3	-0.989	1.063
H4	-0.810	-1.015

	C1	O2	H3	H4
C1		1.3434	1.1573	2.0119
O2	1.3434		1.9869	1.0351
H3	1.1573	1.9869		2.0863
H4	2.0119	1.0351	2.0863

Number	Element	Mulliken
1	C	-0.049
2	O	-0.194
3	H	0.009
4	H	0.235

	x	y	z	Total
	0.547	-1.556	0.000	1.649
CHELPG
AIM
ESP

	x	y	z
x	1.396	-0.661	0.000
y	-0.661	1.459	0.000
z	0.000	0.000	0.626

<r²>	17.039
(<r²>)^1/2	4.128