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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	-113.833798
Energy at 298.15K	-113.835233
HF Energy	-113.833798
Nuclear repulsion energy	31.194152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4090	3716	121.47
2	A'	3081	2799	130.93
3	A'	1618	1470	53.69
4	A'	1441	1309	150.65
5	A'	1319	1198	129.70
6	A"	1128	1025	148.66

Atom	x (Å)	y (Å)
C1	0.011	0.731
O2	0.011	-0.561
H3	-1.055	0.993
H4	0.899	-0.888

	C1	O2	H3	H4
C1		1.2917	1.0975	1.8460
O2	1.2917		1.8840	0.9460
H3	1.0975	1.8840		2.7115
H4	1.8460	0.9460	2.7115

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HF/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	-113.823572
Energy at 298.15K	-113.824993
HF Energy	-113.823572
Nuclear repulsion energy	31.079856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4021	3654	48.60
2	A'	2975	2703	202.26
3	A'	1588	1443	52.57
4	A'	1432	1301	213.28
5	A'	1329	1208	17.12
6	A"	1033	938	46.08

Atom	x (Å)	y (Å)
C1	0.119	0.733
O2	0.119	-0.561
H3	-0.935	1.065
H4	-0.733	-0.977

	C1	O2	H3	H4
C1		1.2933	1.1056	1.9106
O2	1.2933		1.9373	0.9486
H3	1.1056	1.9373		2.0518
H4	1.9106	0.9486	2.0518

Number	Element	Mulliken
1	C	-0.024
2	O	-0.337
3	H	0.033
4	H	0.328

	x	y	z	Total
	0.136	-1.376	0.000	1.383
CHELPG
AIM
ESP

	x	y	z
x	2.511	-0.443	0.000
y	-0.443	2.544	0.000
z	0.000	0.000	1.769

<r²>	17.133
(<r²>)^1/2	4.139