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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	-22.682164
Energy at 298.15K	-22.683558
HF Energy	-22.682164
Nuclear repulsion energy	17.296620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3619	3526	42.14
2	A'	2789	2718	176.56
3	A'	1478	1441	35.78
4	A'	1190	1159	13.80
5	A'	1150	1121	230.78
6	A"	1063	1036	175.33

Atom	x (Å)	y (Å)
C1	0.012	0.779
O2	0.012	-0.590
H3	-1.095	1.000
H4	0.926	-0.949

	C1	O2	H3	H4
C1		1.3691	1.1286	1.9549
O2	1.3691		1.9372	0.9817
H3	1.1286	1.9372		2.8073
H4	1.9549	0.9817	2.8073

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B3LYP/CEP-121G

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	-22.671189
Energy at 298.15K	-22.672565
HF Energy	-22.671189
Nuclear repulsion energy	17.217421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3261	44.46
2	A'	2616	2549	307.60
3	A'	1414	1378	74.98
4	A'	1212	1181	28.58
5	A'	1131	1103	92.99
6	A"	970	946	55.96

Atom	x (Å)	y (Å)
C1	0.122	0.778
O2	0.122	-0.583
H3	-0.977	1.100
H4	-0.727	-1.102

	C1	O2	H3	H4
C1		1.3608	1.1451	2.0624
O2	1.3608		2.0096	0.9951
H3	1.1451	2.0096		2.2154
H4	2.0624	0.9951	2.2154

Number	Element	Mulliken
1	C	-0.113
2	O	-0.366
3	H	0.094
4	H	0.386

	x	y	z	Total
	0.316	-1.403	0.000	1.439
CHELPG
AIM
ESP

	x	y	z
x	2.703	-0.608	0.000
y	-0.608	2.818	0.000
z	0.000	0.000	1.626

<r²>	16.253
(<r²>)^1/2	4.032