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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	-114.401019
Energy at 298.15K	-114.402442
HF Energy	-114.401019
Nuclear repulsion energy	30.862108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3805	3805	92.87
2	A'	2926	2926	138.92
3	A'	1531	1531	28.01
4	A'	1394	1394	97.39
5	A'	1238	1238	122.49
6	A"	1114	1114	126.19

Atom	x (Å)	y (Å)
C1	0.011	0.739
O2	0.011	-0.566
H3	-1.079	0.969
H4	0.926	-0.876

	C1	O2	H3	H4
C1		1.3044	1.1137	1.8555
O2	1.3044		1.8824	0.9657
H3	1.1137	1.8824		2.7241
H4	1.8555	0.9657	2.7241

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: M06-2X/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	-114.391909
Energy at 298.15K	-114.393319
HF Energy	-114.391909
Nuclear repulsion energy	30.779860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3652	3652	21.40
2	A'	2802	2802	206.22
3	A'	1491	1491	53.09
4	A'	1392	1392	102.23
5	A'	1243	1243	23.73
6	A"	1033	1033	37.75

Atom	x (Å)	y (Å)
C1	0.122	0.738
O2	0.122	-0.563
H3	-0.952	1.059
H4	-0.753	-0.985

	C1	O2	H3	H4
C1		1.3017	1.1211	1.9329
O2	1.3017		1.9459	0.9714
H3	1.1211	1.9459		2.0541
H4	1.9329	0.9714	2.0541

Number	Element	Mulliken
1	C	-0.127
2	O	-0.259
3	H	0.095
4	H	0.291

	x	y	z	Total
	0.256	-1.556	0.000	1.577
CHELPG
AIM
ESP

	x	y	z
x	2.470	-0.519	0.000
y	-0.519	2.515	0.000
z	0.000	0.000	1.581

<r²>	17.166
(<r²>)^1/2	4.143