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	hartrees
Energy at 0K	-113.745231
Energy at 298.15K	-113.745072
HF Energy	-113.745231
Nuclear repulsion energy	25.841293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3243	38.30
2	A'	1406	1350	76.15
3	A'	1118	1073	89.20

Atom	x (Å)	y (Å)
C1	0.060	0.794
O2	0.060	-0.483
H3	-0.835	-0.897

	C1	O2	H3
C1		1.2773	1.9128
O2	1.2773		0.9856
H3	1.9128	0.9856

Number	Element	Mulliken
1	C	-0.091
2	O	-0.280
3	H	0.371

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: B3PW91/6-31+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
	-1.741	-2.246	0.000	2.842
CHELPG
AIM
ESP

	x	y	z
x	2.380	0.325	0.000
y	0.325	3.131	0.000
z	0.000	0.000	1.789

<r²>	14.740
(<r²>)^1/2	3.839