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	hartrees
Energy at 0K	-189.517876
Energy at 298.15K	-189.520480
HF Energy	-189.517876
Nuclear repulsion energy	70.634201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3175	0.26
2	A'	3144	3023	2.81
3	A'	1540	1481	33.38
4	A'	1401	1347	13.70
5	A'	1250	1202	23.48
6	A'	1019	980	78.70
7	A'	538	517	0.48
8	A"	893	859	34.79
9	A"	687	660	5.48

Atom	x (Å)	y (Å)
O1	0.000	0.452
C2	1.062	-0.226
H3	0.994	-1.310
H4	1.979	0.349
O5	-1.168	-0.162

	O1	C2	H3	H4	O5
O1		1.2599	2.0229	1.9818	1.3193
C2	1.2599		1.0860	1.0831	2.2306
H3	2.0229	1.0860		1.9303	2.4476
H4	1.9818	1.0831	1.9303		3.1883
O5	1.3193	2.2306	2.4476	3.1883

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	118.966		O1	C2	H4	115.313
C2	O1	O5	119.712		H3	C2	H4	125.720

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.104
2	C	-0.126
3	H	0.182
4	H	0.186
5	O	-0.346

	x	y	z	Total
	3.727	-0.391	0.000	3.747
CHELPG
AIM
ESP

	x	y	z
x	5.605	-0.083	0.000
y	-0.083	2.486	0.000
z	0.000	0.000	1.664

<r²>	36.744
(<r²>)^1/2	6.062

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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