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	hartrees
Energy at 0K	-189.542666
Energy at 298.15K	-189.545278
HF Energy	-189.542666
Nuclear repulsion energy	70.562179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3183	0.64
2	A'	3155	3022	3.83
3	A'	1564	1499	39.52
4	A'	1403	1344	11.77
5	A'	1241	1189	24.79
6	A'	969	928	116.07
7	A'	534	511	0.08
8	A"	950	910	32.92
9	A"	685	656	4.70

Atom	x (Å)	y (Å)
O1	0.000	0.457
C2	1.060	-0.212
H3	0.995	-1.299
H4	1.976	0.372
O5	-1.166	-0.182

	O1	C2	H3	H4	O5
O1		1.2534	2.0183	1.9776	1.3297
C2	1.2534		1.0890	1.0862	2.2263
H3	2.0183	1.0890		1.9375	2.4329
H4	1.9776	1.0862	1.9375		3.1904
O5	1.3297	2.2263	2.4329	3.1904

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	118.840		O1	C2	H4	115.228
C2	O1	O5	119.031		H3	C2	H4	125.932

All results from a given calculation for H₂COO (Dioxymethyl radical)

using model chemistry: B1B95/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	O	0.021
2	C	0.866
3	H	-0.179
4	H	-0.237
5	O	-0.471

	x	y	z	Total
	4.244	-0.384	0.000	4.261
CHELPG
AIM
ESP

	x	y	z
x	6.638	-0.059	0.000
y	-0.059	3.094	0.000
z	0.000	0.000	2.421

<r²>	37.132
(<r²>)^1/2	6.094

All results from a given calculation for H2COO (Dioxymethyl radical)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for H₂COO (Dioxymethyl radical)