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	hartrees
Energy at 0K	-188.907843
Energy at 298.15K	-188.908799
HF Energy	-188.907843
Nuclear repulsion energy	63.138700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2337	2248	33.99
2	A'	1747	1679	84.51
3	A'	1197	1151	2.40
4	A'	715	688	89.84
5	A'	411	395	332.85
6	A"	848	815	0.24

Atom	x (Å)	y (Å)
C1	0.000	0.208
H2	-0.213	1.359
O3	1.176	-0.069
O4	-1.149	-0.257

	C1	H2	O3	O4
C1		1.1706	1.2080	1.2397
H2	1.1706		1.9919	1.8678
O3	1.2080	1.9919		2.3326
O4	1.2397	1.8678	2.3326

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	O3	113.732		H2	C1	O4	101.558
O3	C1	O4	144.710

All results from a given calculation for HCOO (formate neutral radical)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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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Number	Element	Mulliken
1	C	0.657
2	H	0.001
3	O	-0.344
4	O	-0.315

	x	y	z	Total
	-0.546	1.519	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	6.068	0.430	0.000
y	0.430	3.075	0.000
z	0.000	0.000	2.096

<r²>	35.041
(<r²>)^1/2	5.920