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	hartrees
Energy at 0K	-189.404011
Energy at 298.15K	-189.406631
HF Energy	-189.404011
Nuclear repulsion energy	70.552283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3190	0.81
2	A'	3149	3029	4.10
3	A'	1557	1497	42.35
4	A'	1400	1346	13.03
5	A'	1242	1195	27.24
6	A'	988	950	115.45
7	A'	542	521	0.09
8	A"	942	906	34.28
9	A"	686	660	5.14

Atom	x (Å)	y (Å)
O1	0.000	0.456
C2	1.060	-0.218
H3	0.993	-1.308
H4	1.979	0.366
O5	-1.167	-0.175

	O1	C2	H3	H4	O5
O1		1.2563	2.0239	1.9811	1.3261
C2	1.2563		1.0916	1.0886	2.2271
H3	2.0239	1.0916		1.9422	2.4387
H4	1.9811	1.0886	1.9422		3.1916
O5	1.3261	2.2271	2.4387	3.1916

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	118.922		O1	C2	H4	115.126
C2	O1	O5	119.156		H3	C2	H4	125.952

All results from a given calculation for H₂COO (Dioxymethyl 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	O	0.009
2	C	0.776
3	H	-0.125
4	H	-0.185
5	O	-0.474

	x	y	z	Total
	4.207	-0.400	0.000	4.226
CHELPG
AIM
ESP

	x	y	z
x	6.672	-0.085	0.000
y	-0.085	3.116	0.000
z	0.000	0.000	2.441

<r²>	37.190
(<r²>)^1/2	6.098

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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