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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	-113.808950
Energy at 298.15K	-113.810355
HF Energy	-113.808950
Nuclear repulsion energy	30.618761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3511	43.52
2	A'	2713	2662	160.98
3	A'	1463	1436	21.19
4	A'	1357	1332	58.12
5	A'	1150	1129	116.39
6	A"	1091	1071	117.06

Atom	x (Å)	y (Å)
C1	0.011	0.742
O2	0.011	-0.568
H3	-1.106	0.956
H4	0.948	-0.865

	C1	O2	H3	H4
C1		1.3105	1.1372	1.8609
O2	1.3105		1.8898	0.9832
H3	1.1372	1.8898		2.7455
H4	1.8609	0.9832	2.7455

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: LSDA/6-31G**

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	-113.801249
Energy at 298.15K	-113.802641
HF Energy	-113.801249
Nuclear repulsion energy	30.594937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3185	116.33
2	A'	2619	2570	249.15
3	A'	1418	1391	71.81
4	A'	1376	1350	17.47
5	A'	1147	1125	16.54
6	A"	1014	995	35.17

Atom	x (Å)	y (Å)
C1	0.123	0.739
O2	0.123	-0.560
H3	-0.968	1.075
H4	-0.759	-1.026

	C1	O2	H3	H4
C1		1.2987	1.1424	1.9728
O2	1.2987		1.9659	0.9977
H3	1.1424	1.9659		2.1111
H4	1.9728	0.9977	2.1111

Number	Element	Mulliken
1	C	-0.122
2	O	-0.346
3	H	0.099
4	H	0.369

	x	y	z	Total
	0.439	-1.819	0.000	1.871
CHELPG
AIM
ESP

	x	y	z
x	2.568	-0.650	0.000
y	-0.650	2.429	0.000
z	0.000	0.000	1.384

<r²>	17.191
(<r²>)^1/2	4.146