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	hartrees
Energy at 0K	-113.664048
Energy at 298.15K	-113.663876
HF Energy	-113.664048
Nuclear repulsion energy	25.636239

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'	2993	2958	172.44	1100.16	0.37	0.54
2	A'	1337	1322	24.10	48.59	0.44	0.61
3	A'	1054	1042	59.24	124.64	0.44	0.61

Atom	x (Å)	y (Å)
C1	0.060	0.799
O2	0.060	-0.484
H3	-0.846	-0.919

	C1	O2	H3
C1		1.2834	1.9424
O2	1.2834		1.0055
H3	1.9424	1.0055

Number	Element	Mulliken
1	C	-0.118
2	O	-0.233
3	H	0.352

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: PBEPBEultrafine/6-31+G**

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
	-1.690	-2.276	0.000	2.835
CHELPG
AIM
ESP

	x	y	z
x	2.620	0.477	0.000
y	0.477	3.618	0.000
z	0.000	0.000	1.874

<r²>	14.981
(<r²>)^1/2	3.871