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	hartrees
Energy at 0K	-189.463820
Energy at 298.15K	-189.466371
HF Energy	-189.463820
Nuclear repulsion energy	69.795463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3183	0.41
2	A'	3051	3026	2.46
3	A'	1459	1447	32.27
4	A'	1337	1326	23.87
5	A'	1202	1192	20.24
6	A'	969	961	75.01
7	A'	526	522	0.35
8	A"	842	835	36.69
9	A"	653	647	8.98

Atom	x (Å)	y (Å)
O1	0.000	0.458
C2	1.075	-0.225
H3	1.015	-1.315
H4	1.989	0.367
O5	-1.182	-0.171

	O1	C2	H3	H4	O5
O1		1.2743	2.0433	1.9907	1.3391
C2	1.2743		1.0915	1.0884	2.2580
H3	2.0433	1.0915		1.9436	2.4767
H4	1.9907	1.0884	1.9436		3.2159
O5	1.3391	2.2580	2.4767	3.2159

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.260		O1	C2	H4	114.596
C2	O1	O5	119.514		H3	C2	H4	126.144

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	0.013
2	C	0.113
3	H	0.167
4	H	0.165
5	O	-0.458

	x	y	z	Total
	3.798	-0.373	0.000	3.816
CHELPG
AIM
ESP

	x	y	z
x	6.749	-0.096	0.000
y	-0.096	3.256	0.000
z	0.000	0.000	2.523

<r²>	37.883
(<r²>)^1/2	6.155

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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