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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	-113.846484
Energy at 298.15K	-113.847917
HF Energy	-113.846484
Nuclear repulsion energy	31.254569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4098	3723	126.29
2	A'	3060	2780	125.30
3	A'	1607	1460	43.97
4	A'	1438	1307	142.69
5	A'	1317	1196	144.92
6	A"	1114	1012	137.07

Atom	x (Å)	y (Å)
C1	0.011	0.729
O2	0.011	-0.560
H3	-1.053	0.995
H4	0.896	-0.886

	C1	O2	H3	H4
C1		1.2891	1.0970	1.8411
O2	1.2891		1.8847	0.9430
H3	1.0970	1.8847		2.7087
H4	1.8411	0.9430	2.7087

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HF/aug-cc-pVQZ

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	-113.838012
Energy at 298.15K	-113.839434
HF Energy	-113.838012
Nuclear repulsion energy	31.137735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4037	3668	54.54
2	A'	2967	2696	183.78
3	A'	1581	1436	52.58
4	A'	1428	1298	193.12
5	A'	1345	1222	20.25
6	A"	1032	938	32.50

Atom	x (Å)	y (Å)
C1	0.119	0.731
O2	0.119	-0.560
H3	-0.932	1.068
H4	-0.733	-0.970

	C1	O2	H3	H4
C1		1.2911	1.1041	1.9020
O2	1.2911		1.9386	0.9455
H3	1.1041	1.9386		2.0477
H4	1.9020	0.9455	2.0477

Number	Element	Mulliken
1	C	-0.173
2	O	-0.501
3	H	0.305
4	H	0.369

	x	y	z	Total
	0.062	-1.424	0.000	1.426
CHELPG
AIM
ESP

	x	y	z
x	2.858	-0.243	0.000
y	-0.243	2.986	0.000
z	0.000	0.000	2.343

<r²>	17.122
(<r²>)^1/2	4.138