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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	-113.713726
Energy at 298.15K	-113.715133
HF Energy	-113.713726
Nuclear repulsion energy	29.949976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3305	43.39
2	A'	2842	2692	151.50
3	A'	1523	1443	35.08
4	A'	1276	1208	10.37
5	A'	1207	1143	206.74
6	A"	1086	1029	156.08

Atom	x (Å)	y (Å)
C1	-0.011	0.767
O2	-0.011	-0.582
H3	1.093	0.981
H4	-0.941	-0.931

	C1	O2	H3	H4
C1		1.3492	1.1246	1.9371
O2	1.3492		1.9131	0.9941
H3	1.1246	1.9131		2.7922
H4	1.9371	0.9941	2.7922

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: M06-2X/3-21G*

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	-113.704582
Energy at 298.15K	-113.705979
HF Energy	-113.704582
Nuclear repulsion energy	29.942344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3126	16.59
2	A'	2571	2436	213.17
3	A'	1466	1388	84.57
4	A'	1303	1234	33.81
5	A'	1201	1137	69.51
6	A"	1026	972	52.56

Atom	x (Å)	y (Å)
C1	0.123	0.763
O2	0.123	-0.574
H3	-0.966	1.090
H4	-0.750	-1.072

	C1	O2	H3	H4
C1		1.3369	1.1362	2.0317
O2	1.3369		1.9884	1.0047
H3	1.1362	1.9884		2.1728
H4	2.0317	1.0047	2.1728

Number	Element	Mulliken
1	C	-0.013
2	O	-0.549
3	H	0.157
4	H	0.405

	x	y	z	Total
	-0.466	-1.460	0.000	1.532
CHELPG
AIM
ESP

	x	y	z
x	2.204	0.712	0.000
y	0.712	2.219	0.000
z	0.000	0.000	1.137

<r²>	17.658
(<r²>)^1/2	4.202