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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	-114.393989
Energy at 298.15K	-114.395415
HF Energy	-114.393989
Nuclear repulsion energy	30.867306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3772	63.33
2	A'	2951	2951	144.44
3	A'	1554	1554	36.87
4	A'	1393	1393	99.51
5	A'	1258	1258	121.46
6	A"	1133	1133	136.60

Atom	x (Å)	y (Å)
C1	0.011	0.739
O2	0.011	-0.564
H3	-1.079	0.966
H4	0.922	-0.887

	C1	O2	H3	H4
C1		1.3038	1.1130	1.8639
O2	1.3038		1.8784	0.9662
H3	1.1130	1.8784		2.7264
H4	1.8639	0.9662	2.7264

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	-114.384547
Energy at 298.15K	-114.385962
HF Energy	-114.384547
Nuclear repulsion energy	30.775942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3592	12.29
2	A'	2815	2815	217.32
3	A'	1510	1510	68.13
4	A'	1393	1393	98.26
5	A'	1293	1293	20.29
6	A"	1048	1048	47.20

Atom	x (Å)	y (Å)
C1	0.121	0.739
O2	0.121	-0.562
H3	-0.953	1.060
H4	-0.747	-1.002

	C1	O2	H3	H4
C1		1.3006	1.1209	1.9453
O2	1.3006		1.9450	0.9735
H3	1.1209	1.9450		2.0721
H4	1.9453	0.9735	2.0721

Number	Element	Mulliken
1	C	-0.175
2	O	-0.425
3	H	0.172
4	H	0.428

	x	y	z	Total
	0.325	-1.584	0.000	1.617
CHELPG
AIM
ESP

	x	y	z
x	2.430	-0.536	0.000
y	-0.536	2.462	0.000
z	0.000	0.000	1.509

<r²>	17.186
(<r²>)^1/2	4.146