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	hartrees
Energy at 0K	-113.208855
Energy at 298.15K	-113.208716
HF Energy	-113.208855
Nuclear repulsion energy	26.194478

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'	3948	3575	72.29	97.08	0.29	0.45
2	A'	1498	1357	140.99	3.86	0.26	0.41
3	A'	1282	1161	119.41	4.33	0.55	0.71

Atom	x (Å)	y (Å)
C1	0.058	0.785
O2	0.058	-0.482
H3	-0.817	-0.858

	C1	O2	H3
C1		1.2673	1.8616
O2	1.2673		0.9523
H3	1.8616	0.9523

Number	Element	Mulliken
1	C	-0.028
2	O	-0.337
3	H	0.365

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: HF/6-31G(2df,p)

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
	-1.643	-1.950	0.000	2.550
CHELPG
AIM
ESP

	x	y	z
x	1.815	0.236	0.000
y	0.236	2.206	0.000
z	0.000	0.000	1.564

<r²>	14.203
(<r²>)^1/2	3.769