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	hartrees
Energy at 0K	-189.522934
Energy at 298.15K	-189.525530
HF Energy	-189.304832
Nuclear repulsion energy	70.227090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	3180	0.55
2	A'	3154	3026	5.14
3	A'	1498	1438	32.39
4	A'	1351	1296	81.20
5	A'	1252	1201	25.13
6	A'	1004	963	114.29
7	A'	540	518	0.19
8	A"	880	844	38.04
9	A"	673	646	6.89

Atom	x (Å)	y (Å)
O1	0.000	0.457
C2	1.070	-0.226
H3	0.999	-1.305
H4	1.979	0.352
O5	-1.175	-0.168

	O1	C2	H3	H4	O5
O1		1.2692	2.0249	1.9814	1.3301
C2	1.2692		1.0804	1.0773	2.2450
H3	2.0249	1.0804		1.9243	2.4531
H4	1.9814	1.0773	1.9243		3.1957
O5	1.3301	2.2450	2.4531	3.1957

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	118.819		O1	C2	H4	114.975
C2	O1	O5	119.444		H3	C2	H4	126.206

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

using model chemistry: B2PLYP/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	0.105
2	C	-0.022
3	H	0.115
4	H	0.139
5	O	-0.337

	x	y	z	Total
	3.793	-0.368	0.000	3.810
CHELPG
AIM
ESP

	x	y	z
x	6.447	-0.068	0.000
y	-0.068	2.617	0.000
z	0.000	0.000	1.814

<r²>	37.339
(<r²>)^1/2	6.111

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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