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	hartrees
Energy at 0K	-266.043844
Energy at 298.15K	-266.049200
HF Energy	-266.043844
Nuclear repulsion energy	130.313762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3668	33.35
2	A	3667	3611	25.17
3	A	3028	2982	39.28
4	A	2927	2882	74.06
5	A	1498	1475	0.86
6	A	1391	1370	42.51
7	A	1359	1338	8.77
8	A	1323	1303	51.40
9	A	1196	1177	2.59
10	A	1107	1090	70.17
11	A	1035	1019	101.69
12	A	953	938	96.44
13	A	862	849	5.75
14	A	486	478	7.35
15	A	389	383	134.62
16	A	301	296	8.45
17	A	225	222	71.15
18	A	108	106	2.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.525	0.497	0.022
O2	-1.767	-0.128	-0.059
O3	0.468	-0.543	-0.130
O4	1.770	0.131	-0.043
H5	-1.890	-0.673	0.731
H6	2.082	-0.209	0.812
H7	-0.455	1.203	-0.812
H8	-0.355	1.011	0.982

	C1	O2	O3	O4	H5	H6	H7	H8
C1		1.3927	1.4460	2.3249	1.9323	2.8139	1.0949	1.1015
O2	1.3927		2.2737	3.5462	0.9668	3.9466	2.0151	2.0910
O3	1.4460	2.2737		1.4691	2.5130	1.8986	2.0893	2.0799
O4	2.3249	3.5462	1.4691		3.8261	0.9715	2.5866	2.5176
H5	1.9323	0.9668	2.5130	3.8261		3.9995	2.8209	2.2918
H6	2.8139	3.9466	1.8986	0.9715	3.9995		3.3265	2.7299
H7	1.0949	2.0151	2.0893	2.5866	2.8209	3.3265		1.8070
H8	1.1015	2.0910	2.0799	2.5176	2.2918	2.7299	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.612	C1	O3	O4	105.786
O2	C1	O3	106.427	O2	C1	H7	107.600
O2	C1	H8	113.421	O3	C1	H7	109.856
O3	C1	H8	108.709	O3	O4	H6	100.142
H7	C1	H8	110.714

All results from a given calculation for HOCH₂OOH (hydroxy methyl peroxide)

using model chemistry: B97D3/aug-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	C	0.211
2	O	-0.406
3	O	-0.265
4	O	-0.279
5	H	0.147
6	H	0.193
7	H	0.224
8	H	0.175

	x	y	z	Total
	0.021	0.288	2.685	2.701
CHELPG
AIM
ESP

	x	y	z
x	6.576	0.178	0.117
y	0.178	4.614	-0.033
z	0.117	-0.033	4.374

<r²>	86.227
(<r²>)^1/2	9.286

All results from a given calculation for HOCH2OOH (hydroxy methyl peroxide)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for HOCH₂OOH (hydroxy methyl peroxide)