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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	-114.417975
Energy at 298.15K	-114.419382
HF Energy	-114.417975
Nuclear repulsion energy	30.335538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3492	25.05
2	A'	2723	2716	189.85
3	A'	1506	1503	24.74
4	A'	1258	1255	11.36
5	A'	1192	1189	157.30
6	A"	1101	1098	124.35

Atom	x (Å)	y (Å)
C1	0.011	0.754
O2	0.011	-0.576
H3	-1.096	0.968
H4	0.941	-0.888

	C1	O2	H3	H4
C1		1.3297	1.1279	1.8872
O2	1.3297		1.8997	0.9810
H3	1.1279	1.8997		2.7560
H4	1.8872	0.9810	2.7560

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: BLYP/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	-114.410000
Energy at 298.15K	-114.411392
HF Energy	-114.410000
Nuclear repulsion energy	30.311606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3142	150.16
2	A'	2611	2604	294.49
3	A'	1452	1449	63.25
4	A'	1279	1276	21.49
5	A'	1178	1175	22.42
6	A"	1016	1014	35.45

Atom	x (Å)	y (Å)
C1	0.123	0.749
O2	0.123	-0.568
H3	-0.961	1.085
H4	-0.761	-1.031

	C1	O2	H3	H4
C1		1.3171	1.1353	1.9871
O2	1.3171		1.9772	0.9979
H3	1.1353	1.9772		2.1251
H4	1.9871	0.9979	2.1251

Number	Element	Mulliken
1	C	-0.196
2	O	-0.357
3	H	0.155
4	H	0.398

	x	y	z	Total
	0.352	-1.693	0.000	1.729
CHELPG
AIM
ESP

	x	y	z
x	2.648	-0.599	0.000
y	-0.599	2.625	0.000
z	0.000	0.000	1.536

<r²>	17.574
(<r²>)^1/2	4.192