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	hartrees
Energy at 0K	-113.114047
Energy at 298.15K	-113.113882
HF Energy	-113.114047
Nuclear repulsion energy	25.221918

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'	3073	2918	40.95	473.62	0.33	0.50
2	A'	1318	1252	12.68	7.35	0.70	0.82
3	A'	1108	1052	134.65	29.46	0.52	0.68

Atom	x (Å)	y (Å)
C1	0.060	0.815
O2	0.060	-0.491
H3	-0.834	-0.965

	C1	O2	H3
C1		1.3065	1.9918
O2	1.3065		1.0113
H3	1.9918	1.0113

Number	Element	Mulliken
1	C	0.140
2	O	-0.532
3	H	0.391

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: mPW1PW91/3-21G*

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
	-1.900	-2.102	0.000	2.834
CHELPG
AIM
ESP

	x	y	z
x	1.531	0.515	0.000
y	0.515	2.457	0.000
z	0.000	0.000	1.135

<r²>	14.784
(<r²>)^1/2	3.845