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	hartrees
Energy at 0K	-113.101119
Energy at 298.15K	-113.100951
HF Energy	-113.101119
Nuclear repulsion energy	25.173222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2988	2867	67.24
2	A'	1303	1250	6.97
3	A'	1095	1050	124.75

Atom	x (Å)	y (Å)
C1	0.060	0.817
O2	0.060	-0.492
H3	-0.837	-0.968

	C1	O2	H3
C1		1.3082	1.9973
O2	1.3082		1.0158
H3	1.9973	1.0158

Number	Element	Mulliken
1	C	0.133
2	O	-0.519
3	H	0.386

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: B3PW91/3-21G*

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
	-1.885	-2.116	0.000	2.834
CHELPG
AIM
ESP

	x	y	z
x	1.550	0.547	0.000
y	0.547	2.515	0.000
z	0.000	0.000	1.135

<r²>	14.813
(<r²>)^1/2	3.849