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	hartrees
Energy at 0K	-266.089948
Energy at 298.15K	-266.095307
HF Energy	-266.089948
Nuclear repulsion energy	130.667788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3643	36.74
2	A	3745	3605	41.76
3	A	3126	3009	36.31
4	A	3021	2908	65.90
5	A	1550	1492	1.37
6	A	1429	1375	44.50
7	A	1374	1322	21.93
8	A	1346	1296	52.06
9	A	1219	1173	2.45
10	A	1144	1102	97.45
11	A	1058	1019	115.15
12	A	998	961	74.44
13	A	914	879	11.11
14	A	497	478	15.64
15	A	406	391	162.12
16	A	302	291	10.27
17	A	204	197	101.29
18	A	100	96	4.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.524	0.495	0.033
O2	-1.760	-0.130	-0.057
O3	0.472	-0.522	-0.137
O4	1.749	0.135	-0.034
H5	-1.868	-0.745	0.682
H6	2.147	-0.310	0.731
H7	-0.466	1.220	-0.783
H8	-0.357	0.997	0.999

	C1	O2	O3	O4	H5	H6	H7	H8
C1		1.3872	1.4339	2.3023	1.9404	2.8762	1.0941	1.1017
O2	1.3872		2.2674	3.5185	0.9680	3.9898	2.0064	2.0870
O3	1.4339	2.2674		1.4396	2.4897	1.8988	2.0814	2.0705
O4	2.3023	3.5185	1.4396		3.7911	0.9712	2.5769	2.4988
H5	1.9404	0.9680	2.4897	3.7911		4.0395	2.8249	2.3288
H6	2.8762	3.9898	1.8988	0.9712	4.0395		3.3856	2.8374
H7	1.0941	2.0064	2.0814	2.5769	2.8249	3.3856		1.8000
H8	1.1017	2.0870	2.0705	2.4988	2.3288	2.8374	1.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.662	C1	O3	O4	106.498
O2	C1	O3	106.964	O2	C1	H7	107.330
O2	C1	H8	113.468	O3	C1	H7	110.116
O3	C1	H8	108.785	O3	O4	H6	102.173
H7	C1	H8	110.113

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

using model chemistry: TPSSh/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	C	0.090
2	O	-0.481
3	O	-0.228
4	O	-0.392
5	H	0.354
6	H	0.363
7	H	0.158
8	H	0.134

	x	y	z	Total
	0.306	-0.041	2.822	2.839
CHELPG
AIM
ESP

	x	y	z
x	5.795	0.221	0.139
y	0.221	3.921	-0.065
z	0.139	-0.065	3.677

<r²>	85.682
(<r²>)^1/2	9.256

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

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

States and conformations

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