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	hartrees
Energy at 0K	-113.759343
Energy at 298.15K
HF Energy	-113.759343
Nuclear repulsion energy	26.003595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2794	2676	77.29
2	A'	1840	1762	63.86
3	A'	1129	1081	35.84

Atom	x (Å)	y (Å)
C1	0.060	0.598
H2	-0.845	1.253
O3	0.060	-0.605

	C1	H2	O3
C1		1.1170	1.2031
H2	1.1170		2.0664
O3	1.2031	2.0664

Number	Element	Mulliken
1	C	0.128
2	H	0.168
3	O	-0.296

All results from a given calculation for HCO (Formyl radical)

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
	-1.084	1.608	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	1.510	-0.337	0.000
y	-0.337	2.621	0.000
z	0.000	0.000	1.004

<r²>	14.399
(<r²>)^1/2	3.795