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	hartrees
Energy at 0K	-189.461099
Energy at 298.15K	-189.463719
HF Energy	-189.461099
Nuclear repulsion energy	70.736656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3167	0.35
2	A'	3139	3017	3.13
3	A'	1558	1498	38.47
4	A'	1408	1353	14.09
5	A'	1251	1202	23.64
6	A'	989	950	106.06
7	A'	541	520	0.18
8	A"	932	896	36.89
9	A"	690	663	4.59

Atom	x (Å)	y (Å)
O1	0.000	0.452
C2	1.060	-0.215
H3	1.000	-1.298
H4	1.972	0.365
O5	-1.166	-0.173

	O1	C2	H3	H4	O5
O1		1.2523	2.0150	1.9738	1.3232
C2	1.2523		1.0841	1.0812	2.2266
H3	2.0150	1.0841		1.9263	2.4407
H4	1.9738	1.0812	1.9263		3.1841
O5	1.3232	2.2266	2.4407	3.1841

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.012		O1	C2	H4	115.336
C2	O1	O5	119.638		H3	C2	H4	125.652

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.118
2	C	0.013
3	H	0.104
4	H	0.129
5	O	-0.364

	x	y	z	Total
	4.013	-0.348	0.000	4.028
CHELPG
AIM
ESP

	x	y	z
x	5.969	-0.049	0.000
y	-0.049	2.601	0.000
z	0.000	0.000	1.806

<r²>	36.884
(<r²>)^1/2	6.073

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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