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	hartrees
Energy at 0K	-113.762891
Energy at 298.15K	-113.762735
HF Energy	-113.762891
Nuclear repulsion energy	25.927980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3392	3249	37.29	671.88	0.33	0.50
2	A'	1404	1345	61.44	20.78	0.54	0.70
3	A'	1132	1084	90.72	52.43	0.39	0.56

Atom	x (Å)	y (Å)
C1	0.060	0.791
O2	0.060	-0.483
H3	-0.838	-0.882

	C1	O2	H3
C1		1.2733	1.8982
O2	1.2733		0.9828
H3	1.8982	0.9828

Number	Element	Mulliken
1	C	-0.020
2	O	-0.137
3	H	0.157

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

	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

	x	y	z	Total
	-1.573	-2.205	0.000	2.708
CHELPG
AIM
ESP

	x	y	z
x	2.784	0.376	0.000
y	0.376	3.368	0.000
z	0.000	0.000	2.156

<r²>	14.693
(<r²>)^1/2	3.833