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	hartrees
Energy at 0K	-113.731330
Energy at 298.15K	-113.731173
HF Energy	-113.731330
Nuclear repulsion energy	25.792888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3089	58.10
2	A'	1405	1344	36.97
3	A'	1143	1093	86.60

Atom	x (Å)	y (Å)
C1	0.060	0.794
O2	0.060	-0.484
H3	-0.843	-0.894

	C1	O2	H3
C1		1.2784	1.9152
O2	1.2784		0.9923
H3	1.9152	0.9923

Number	Element	Mulliken
1	C	-0.002
2	O	-0.422
3	H	0.424

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: B3PW91/6-31G*

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
	-1.682	-2.123	0.000	2.709
CHELPG
AIM
ESP

	x	y	z
x	1.767	0.461	0.000
y	0.461	2.570	0.000
z	0.000	0.000	1.335

<r²>	14.382
(<r²>)^1/2	3.792