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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	-113.814950
Energy at 298.15K	-113.816389
HF Energy	-113.814950
Nuclear repulsion energy	31.193968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4122	3728	91.49
2	A'	3104	2807	149.10
3	A'	1655	1496	57.43
4	A'	1444	1306	143.72
5	A'	1348	1219	130.29
6	A"	1154	1043	156.51

Atom	x (Å)	y (Å)
C1	0.012	0.732
O2	0.012	-0.561
H3	-1.057	0.985
H4	0.895	-0.888

	C1	O2	H3	H4
C1		1.2934	1.0977	1.8456
O2	1.2934		1.8792	0.9421
H3	1.0977	1.8792		2.7051
H4	1.8456	0.9421	2.7051

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HF/6-311G*

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	-113.805107
Energy at 298.15K	-113.806535
HF Energy	-113.805107
Nuclear repulsion energy	31.087922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4041	3655	25.99
2	A'	2989	2703	230.95
3	A'	1619	1464	67.16
4	A'	1449	1311	207.19
5	A'	1379	1247	1.16
6	A"	1060	958	55.23

Atom	x (Å)	y (Å)
C1	0.119	0.733
O2	0.119	-0.560
H3	-0.938	1.062
H4	-0.728	-0.980

	C1	O2	H3	H4
C1		1.2935	1.1068	1.9116
O2	1.2935		1.9363	0.9456
H3	1.1068	1.9363		2.0535
H4	1.9116	0.9456	2.0535

Number	Element	Mulliken
1	C	-0.109
2	O	-0.503
3	H	0.166
4	H	0.447

	x	y	z	Total
	0.239	-1.341	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	2.240	-0.518	0.000
y	-0.518	2.249	0.000
z	0.000	0.000	1.485

<r²>	16.996
(<r²>)^1/2	4.123