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	hartrees
Energy at 0K	-189.420512
Energy at 298.15K	-189.423130
HF Energy	-189.420512
Nuclear repulsion energy	70.515958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3191	0.71
2	A'	3149	3030	3.92
3	A'	1554	1495	41.20
4	A'	1399	1346	13.20
5	A'	1241	1194	26.24
6	A'	980	943	114.79
7	A'	542	521	0.08
8	A"	943	907	33.94
9	A"	685	660	5.14

Atom	x (Å)	y (Å)
O1	0.000	0.456
C2	1.061	-0.217
H3	0.995	-1.307
H4	1.979	0.367
O5	-1.167	-0.176

	O1	C2	H3	H4	O5
O1		1.2564	2.0240	1.9814	1.3275
C2	1.2564		1.0915	1.0885	2.2284
H3	2.0240	1.0915		1.9416	2.4396
H4	1.9814	1.0885	1.9416		3.1931
O5	1.3275	2.2284	2.4396	3.1931

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	118.929		O1	C2	H4	115.155
C2	O1	O5	119.154		H3	C2	H4	125.917

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

using model chemistry: HSEh1PBE/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	0.017
2	C	0.788
3	H	-0.136
4	H	-0.196
5	O	-0.473

	x	y	z	Total
	4.209	-0.397	0.000	4.227
CHELPG
AIM
ESP

	x	y	z
x	6.686	-0.080	0.000
y	-0.080	3.123	0.000
z	0.000	0.000	2.445

<r²>	37.219
(<r²>)^1/2	6.101

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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