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	hartrees
Energy at 0K	-113.229124
Energy at 298.15K	-113.228985
HF Energy	-113.229124
Nuclear repulsion energy	26.215579

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'	3942	3581	83.47	98.51	0.31	0.48
2	A'	1502	1365	174.67	2.80	0.37	0.54
3	A'	1283	1166	113.98	5.85	0.65	0.79

Atom	x (Å)	y (Å)
C1	0.058	0.785
O2	0.058	-0.481
H3	-0.818	-0.856

	C1	O2	H3
C1		1.2659	1.8599
O2	1.2659		0.9527
H3	1.8599	0.9527

Number	Element	Mulliken
1	C	-0.004
2	O	-0.275
3	H	0.279

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: HF/6-311G**

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
	-1.745	-1.964	0.000	2.628
CHELPG
AIM
ESP

	x	y	z
x	1.836	0.254	0.000
y	0.254	2.223	0.000
z	0.000	0.000	1.495

<r²>	14.347
(<r²>)^1/2	3.788