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	hartrees
Energy at 0K	-113.653387
Energy at 298.15K	-113.653214
HF Energy	-113.653387
Nuclear repulsion energy	25.634078

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'	2871	2832	274.70	1034.74	0.33	0.49
2	A'	1337	1319	9.34	44.01	0.46	0.63
3	A'	1050	1036	52.08	164.87	0.39	0.57

Atom	x (Å)	y (Å)
C1	0.061	0.798
O2	0.061	-0.484
H3	-0.853	-0.916

	C1	O2	H3
C1		1.2821	1.9426
O2	1.2821		1.0108
H3	1.9426	1.0108

Number	Element	Mulliken
1	C	-0.019
2	O	-0.293
3	H	0.312

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: PBEPBE/6-31G**

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
	-1.550	-2.132	0.000	2.636
CHELPG
AIM
ESP

	x	y	z
x	1.923	0.671	0.000
y	0.671	2.933	0.000
z	0.000	0.000	1.344

<r²>	14.506
(<r²>)^1/2	3.809