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	hartrees
Energy at 0K	-265.912200
Energy at 298.15K	-265.917556
HF Energy	-265.912200
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3577	15.90
2	A	3606	3535	14.80
3	A	3042	2983	60.94
4	A	2921	2863	96.83
5	A	1535	1505	4.09
6	A	1419	1392	70.79
7	A	1380	1353	7.56
8	A	1346	1320	55.54
9	A	1204	1180	1.81
10	A	1128	1105	67.03
11	A	1056	1035	116.68
12	A	979	960	77.14
13	A	861	844	6.01
14	A	496	486	21.05
15	A	418	410	151.80
16	A	306	300	5.91
17	A	217	212	80.89
18	A	102	100	3.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.524	0.499	0.008
O2	-1.768	-0.129	-0.031
O3	0.465	-0.536	-0.172
O4	1.768	0.135	-0.016
H5	-1.818	-0.722	0.741
H6	2.052	-0.269	0.829
H7	-0.496	1.213	-0.827
H8	-0.316	1.024	0.962

	C1	O2	O3	O4	H5	H6	H7	H8
C1		1.3941	1.4433	2.3216	1.9242	2.8110	1.0994	1.1078
O2	1.3941		2.2741	3.5462	0.9750	3.9182	2.0132	2.1028
O3	1.4433	2.2741		1.4739	2.4658	1.8955	2.1005	2.0806
O4	2.3216	3.5462	1.4739		3.7640	0.9790	2.6364	2.4685
H5	1.9242	0.9750	2.4658	3.7640		3.8972	2.8200	2.3133
H6	2.8110	3.9182	1.8955	0.9790	3.8972		3.3818	2.7016
H7	1.0994	2.0132	2.1005	2.6364	2.8200	3.3818		1.8083
H8	1.1078	2.1028	2.0806	2.4685	2.3133	2.7016	1.8083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.060	C1	O3	O4	106.808
O2	C1	O3	107.550	O2	C1	H7	106.900
O2	C1	H8	113.787	O3	C1	H7	110.430
O3	C1	H8	108.827	O3	O4	H6	101.120
H7	C1	H8	109.318

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

using model chemistry: B97D3/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.181
2	O	-0.566
3	O	-0.297
4	O	-0.400
5	H	0.397
6	H	0.405
7	H	0.161
8	H	0.117

	x	y	z	Total
	0.138	-0.016	2.851	2.854
CHELPG
AIM
ESP

	x	y	z
x	4.994	0.257	0.223
y	0.257	3.159	-0.291
z	0.223	-0.291	3.155

<r²>	85.546
(<r²>)^1/2	9.249

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

using model chemistry: B97D3/6-31G*

States and conformations

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