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	hartrees
Energy at 0K	-189.494379
Energy at 298.15K	-189.496922
HF Energy	-189.494379
Nuclear repulsion energy	69.885879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3244	0.91
2	A'	3082	3082	1.05
3	A'	1462	1462	18.38
4	A'	1338	1338	21.47
5	A'	1215	1215	17.49
6	A'	983	983	55.08
7	A'	529	529	0.73
8	A"	814	814	31.75
9	A"	652	652	9.82

Atom	x (Å)	y (Å)
O1	0.000	0.458
C2	1.075	-0.237
H3	1.004	-1.323
H4	1.992	0.344
O5	-1.180	-0.158

	O1	C2	H3	H4	O5
O1		1.2792	2.0444	1.9957	1.3312
C2	1.2792		1.0891	1.0862	2.2563
H3	2.0444	1.0891		1.9386	2.4758
H4	1.9957	1.0862	1.9386		3.2123
O5	1.3312	2.2563	2.4758	3.2123

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.142		O1	C2	H4	114.816
C2	O1	O5	119.602		H3	C2	H4	126.042

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

using model chemistry: B97D3/6-31G(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	0.096
2	C	-0.102
3	H	0.159
4	H	0.164
5	O	-0.317

	x	y	z	Total
	3.428	-0.384	0.000	3.449
CHELPG
AIM
ESP

	x	y	z
x	5.647	-0.090	0.000
y	-0.090	2.559	0.000
z	0.000	0.000	1.690

<r²>	37.314
(<r²>)^1/2	6.109

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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