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	hartrees
Energy at 0K	-266.034645
Energy at 298.15K	-266.040036
HF Energy	-266.034645
Nuclear repulsion energy	130.555512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3699	33.80
2	A	3688	3640	26.40
3	A	3025	2986	39.34
4	A	2920	2882	74.60
5	A	1501	1481	0.79
6	A	1395	1377	40.27
7	A	1359	1341	8.24
8	A	1337	1320	54.37
9	A	1200	1185	2.68
10	A	1112	1098	71.11
11	A	1038	1025	103.72
12	A	956	944	93.41
13	A	863	852	6.20
14	A	489	483	7.66
15	A	390	385	141.25
16	A	302	298	12.56
17	A	247	244	68.28
18	A	109	108	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.524	0.497	0.021
O2	-1.764	-0.127	-0.058
O3	0.467	-0.543	-0.129
O4	1.766	0.129	-0.044
H5	-1.883	-0.678	0.727
H6	2.070	-0.189	0.822
H7	-0.453	1.202	-0.814
H8	-0.352	1.012	0.980

	C1	O2	O3	O4	H5	H6	H7	H8
C1		1.3901	1.4439	2.3202	1.9300	2.7996	1.0950	1.1019
O2	1.3901		2.2706	3.5390	0.9659	3.9335	2.0137	2.0891
O3	1.4439	2.2706		1.4643	2.5047	1.8962	2.0877	2.0778
O4	2.3202	3.5390	1.4643		3.8156	0.9707	2.5822	2.5134
H5	1.9300	0.9659	2.5047	3.8156		3.9840	2.8198	2.2937
H6	2.7996	3.9335	1.8962	0.9707	3.9840		3.3125	2.7084
H7	1.0950	2.0137	2.0877	2.5822	2.8198	3.3125		1.8067
H8	1.1019	2.0891	2.0778	2.5134	2.2937	2.7084	1.8067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.282	C1	O3	O4	107.198
O2	C1	O3	107.425	O2	C1	H7	107.295
O2	C1	H8	113.448	O3	C1	H7	110.025
O3	C1	H8	108.822	O3	O4	H6	102.155
H7	C1	H8	109.774

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.648
2	O	-0.534
3	O	-0.385
4	O	-0.355
5	H	0.202
6	H	0.242
7	H	0.092
8	H	0.090

	x	y	z	Total
	0.029	0.321	2.731	2.750
CHELPG
AIM
ESP

	x	y	z
x	6.376	0.181	0.101
y	0.181	4.403	-0.024
z	0.101	-0.024	4.157

<r²>	85.926
(<r²>)^1/2	9.270

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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