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	hartrees
Energy at 0K	-189.599092
Energy at 298.15K	-189.601666
HF Energy	-189.599092
Nuclear repulsion energy	70.115332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3182	0.34
2	A'	3137	3027	1.71
3	A'	1518	1465	22.81
4	A'	1389	1341	18.43
5	A'	1245	1202	18.98
6	A'	985	950	71.29
7	A'	521	503	0.48
8	A"	872	842	34.58
9	A"	675	651	6.79

Atom	x (Å)	y (Å)
O1	0.000	0.458
C2	1.070	-0.222
H3	1.005	-1.305
H4	1.983	0.359
O5	-1.176	-0.173

	O1	C2	H3	H4	O5
O1		1.2677	2.0294	1.9858	1.3346
C2	1.2677		1.0850	1.0823	2.2466
H3	2.0294	1.0850		1.9299	2.4577
H4	1.9858	1.0823	1.9299		3.2039
O5	1.3346	2.2466	2.4577	3.2039

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.015		O1	C2	H4	115.123
C2	O1	O5	119.360		H3	C2	H4	125.862

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.096
2	C	-0.113
3	H	0.181
4	H	0.184
5	O	-0.347

	x	y	z	Total
	3.663	-0.378	0.000	3.682
CHELPG
AIM
ESP

	x	y	z
x	5.660	-0.056	0.000
y	-0.056	2.512	0.000
z	0.000	0.000	1.675

<r²>	37.099
(<r²>)^1/2	6.091

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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