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	hartrees
Energy at 0K	-189.403925
Energy at 298.15K	-189.406457
HF Energy	-189.403925
Nuclear repulsion energy	69.365616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3200	0.41
2	A'	3077	3041	3.33
3	A'	1461	1444	30.70
4	A'	1339	1324	25.24
5	A'	1200	1187	20.44
6	A'	968	957	74.00
7	A'	523	517	0.27
8	A"	825	815	45.30
9	A"	646	639	10.86

Atom	x (Å)	y (Å)
O1	0.000	0.462
C2	1.083	-0.227
H3	1.021	-1.320
H4	1.997	0.369
O5	-1.189	-0.172

	O1	C2	H3	H4	O5
O1		1.2833	2.0535	1.9992	1.3478
C2	1.2833		1.0946	1.0915	2.2729
H3	2.0535	1.0946		1.9509	2.4907
H4	1.9992	1.0915	1.9509		3.2322
O5	1.3478	2.2729	2.4907	3.2322

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.223		O1	C2	H4	114.428
C2	O1	O5	119.486		H3	C2	H4	126.349

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	0.100
2	C	-0.126
3	H	0.196
4	H	0.186
5	O	-0.356

	x	y	z	Total
	3.955	-0.400	0.000	3.975
CHELPG
AIM
ESP

	x	y	z
x	6.587	-0.089	0.000
y	-0.089	2.944	0.000
z	0.000	0.000	2.065

<r²>	38.257
(<r²>)^1/2	6.185

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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