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	hartrees
Energy at 0K	-187.623578
Energy at 298.15K	-187.626469
HF Energy	-187.623578
Nuclear repulsion energy	73.215670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3729	3277	14.00
2	A	3563	3131	0.36
3	A	3368	2960	0.97
4	A	1595	1402	30.63
5	A	1534	1348	7.17
6	A	1348	1185	4.76
7	A	1226	1077	12.72
8	A	1087	955	8.48
9	A	779	685	30.45
10	A	474	417	1.46
11	A	273	240	16.55
12	A	116	102	66.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.182	0.238	-0.098
O2	-0.039	-0.580	0.030
O3	1.094	0.333	-0.009
H4	-1.092	1.268	0.274
H5	-2.090	-0.329	0.147
H6	1.834	-0.387	-0.003

	C1	O2	O3	H4	H5	H6
C1		1.4118	2.2803	1.0993	1.0981	3.0816
O2	1.4118		1.4559	2.1417	2.0697	1.8831
O3	2.2803	1.4559		2.3950	3.2561	1.0318
H4	1.0993	2.1417	2.3950		1.8878	3.3731
H5	1.0981	2.0697	3.2561	1.8878		3.9272
H6	3.0816	1.8831	1.0318	3.3731	3.9272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	105.329	O2	C1	H4	116.512
O2	C1	H5	110.483	O2	O3	H6	96.915
H4	C1	H5	118.436

All results from a given calculation for CH₂OOH (CH2OOH radical)

using model chemistry: mPW1PW91/STO-3G

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	C	-0.106
2	O	-0.088
3	O	-0.149
4	H	0.075
5	H	0.074
6	H	0.194

	x	y	z	Total
	0.774	-0.454	0.439	0.999
CHELPG
AIM
ESP

	x	y	z
x	3.369	-0.266	0.077
y	-0.266	1.465	-0.006
z	0.077	-0.006	0.402

<r²>	42.280
(<r²>)^1/2	6.502

All results from a given calculation for CH2OOH (CH2OOH radical)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CH₂OOH (CH2OOH radical)