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	hartrees
Energy at 0K	-264.653104
Energy at 298.15K	-264.658767
HF Energy	-264.653104
Nuclear repulsion energy	133.967481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4099	3683	74.09
2	A	4092	3677	56.59
3	A	3326	2989	58.18
4	A	3219	2892	82.50
5	A	1706	1532	4.61
6	A	1603	1440	72.40
7	A	1565	1406	108.91
8	A	1519	1365	32.35
9	A	1369	1230	8.87
10	A	1276	1147	128.74
11	A	1227	1103	82.84
12	A	1179	1059	84.31
13	A	1117	1004	54.87
14	A	565	508	9.34
15	A	428	385	159.61
16	A	346	311	50.28
17	A	214	192	109.88
18	A	135	121	2.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.509	0.483	0.032
O2	-1.732	-0.127	-0.055
O3	0.474	-0.509	-0.138
O4	1.705	0.135	-0.029
H5	-1.837	-0.738	0.662
H6	2.106	-0.323	0.700
H7	-0.441	1.206	-0.766
H8	-0.348	0.971	0.988

	C1	O2	O3	O4	H5	H6	H7	H8
C1		1.3696	1.4067	2.2418	1.9116	2.8169	1.0790	1.0858
O2	1.3696		2.2401	3.4469	0.9482	3.9165	1.9873	2.0515
O3	1.4067	2.2401		1.3938	2.4564	1.8444	2.0432	2.0333
O4	2.2418	3.4469	1.3938		3.7130	0.9493	2.5098	2.4386
H5	1.9116	0.9482	2.4564	3.7130		3.9653	2.7876	2.2901
H6	2.8169	3.9165	1.8444	0.9493	3.9653		3.3135	2.7893
H7	1.0790	1.9873	2.0432	2.5098	2.7876	3.3135		1.7729
H8	1.0858	2.0515	2.0333	2.4386	2.2901	2.7893	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.788	C1	O3	O4	106.354
O2	C1	O3	107.570	O2	C1	H7	107.918
O2	C1	H8	112.830	O3	C1	H7	109.864
O3	C1	H8	108.644	O3	O4	H6	102.171
H7	C1	H8	109.966

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

using model chemistry: HF/6-31G*

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	0.320
2	O	-0.717
3	O	-0.375
4	O	-0.457
5	H	0.449
6	H	0.462
7	H	0.180
8	H	0.138

	x	y	z	Total
	0.500	-0.072	2.959	3.002
CHELPG
AIM
ESP

	x	y	z
x	4.206	0.283	0.198
y	0.283	2.801	-0.242
z	0.198	-0.242	2.744

<r²>	82.233
(<r²>)^1/2	9.068

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

using model chemistry: HF/6-31G*

States and conformations

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