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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	-114.395943
Energy at 298.15K	-114.397344
HF Energy	-114.395943
Nuclear repulsion energy	30.305287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3504	29.11
2	A'	2690	2675	160.32
3	A'	1487	1478	18.73
4	A'	1262	1255	21.53
5	A'	1170	1164	133.27
6	A"	1075	1070	95.65

Atom	x (Å)	y (Å)
C1	0.011	0.754
O2	0.011	-0.577
H3	-1.104	0.965
H4	0.946	-0.874

	C1	O2	H3	H4
C1		1.3308	1.1352	1.8773
O2	1.3308		1.9032	0.9812
H3	1.1352	1.9032		2.7545
H4	1.8773	0.9812	2.7545

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: BLYP/6-31G(2df,p)

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	-114.389927
Energy at 298.15K	-114.391314
HF Energy	-114.389927
Nuclear repulsion energy	30.308704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3248	65.84
2	A'	2622	2607	226.45
3	A'	1445	1437	44.80
4	A'	1289	1282	25.23
5	A'	1146	1140	22.98
6	A"	1005	999	27.48

Atom	x (Å)	y (Å)
C1	0.124	0.749
O2	0.124	-0.570
H3	-0.966	1.079
H4	-0.764	-1.014

	C1	O2	H3	H4
C1		1.3193	1.1381	1.9743
O2	1.3193		1.9766	0.9927
H3	1.1381	1.9766		2.1032
H4	1.9743	0.9927	2.1032

Number	Element	Mulliken
1	C	-0.223
2	O	-0.178
3	H	0.093
4	H	0.308

	x	y	z	Total
	0.377	-1.700	0.000	1.741
CHELPG
AIM
ESP

	x	y	z
x	2.646	-0.614	0.000
y	-0.614	2.617	0.000
z	0.000	0.000	1.604

<r²>	17.411
(<r²>)^1/2	4.173