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	hartrees
Energy at 0K	-269.518680
Energy at 298.15K	-269.527864
HF Energy	-269.518680
Nuclear repulsion energy	193.830186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3746	3606	38.75
2	A	3139	3021	23.76
3	A	3135	3017	21.53
4	A	3128	3011	40.08
5	A	3116	3000	18.60
6	A	3052	2938	20.51
7	A	3044	2930	24.18
8	A	3038	2924	22.86
9	A	1532	1474	8.52
10	A	1513	1456	3.30
11	A	1506	1449	2.60
12	A	1498	1442	2.20
13	A	1424	1370	7.07
14	A	1410	1357	19.51
15	A	1378	1326	8.19
16	A	1363	1312	5.39
17	A	1321	1272	53.92
18	A	1195	1150	5.22
19	A	1167	1123	28.24
20	A	1136	1093	12.77
21	A	947	912	2.43
22	A	936	901	1.59
23	A	921	887	3.80
24	A	896	863	13.09
25	A	815	785	5.25
26	A	487	469	6.87
27	A	456	439	4.14
28	A	340	327	0.36
29	A	275	264	1.90
30	A	248	238	25.02
31	A	207	199	62.10
32	A	194	187	50.36
33	A	129	124	5.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.914	-0.175	-0.192
H2	-2.328	0.194	0.605
O3	-0.667	-0.684	0.321
C4	1.652	-0.793	0.030
H5	1.820	-0.778	1.112
H6	1.550	-1.833	-0.292
H7	2.527	-0.357	-0.461
C8	0.492	1.476	0.103
H9	0.658	1.543	1.184
H10	1.321	1.978	-0.406
H11	-0.430	2.009	-0.149
C12	0.406	0.011	-0.333
H13	0.229	-0.045	-1.416

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9711	1.4406	3.6261	4.0010	3.8407	4.4528	2.9323	3.3851	3.8921	2.6411	2.3321	2.4717
H2	0.9711		1.8998	4.1410	4.2909	4.4662	5.0013	3.1377	3.3273	4.1860	2.7323	2.8968	3.2684
O3	1.4406	1.8998		2.3403	2.6122	2.5710	3.3048	2.4602	2.7308	3.4009	2.7433	1.4364	2.0564
C4	3.6261	4.1410	2.3403		1.0949	1.0935	1.0938	2.5491	2.7880	2.8242	3.4951	1.5267	2.1624
H5	4.0010	4.2909	2.6122	1.0949		1.7771	1.7753	2.8040	2.5962	3.1855	3.7970	2.1705	3.0758
H6	3.8407	4.4662	2.5710	1.0935	1.7771		1.7778	3.4955	3.7901	3.8189	4.3236	2.1697	2.4902
H7	4.4528	5.0013	3.3048	1.0938	1.7753	1.7778		2.7966	3.1320	2.6286	3.7998	2.1562	2.5077
C8	2.9323	3.1377	2.4602	2.5491	2.8040	3.4955	2.7966		1.0959	1.0953	1.0937	1.5303	2.1652
H9	3.3851	3.3273	2.7308	2.7880	2.5962	3.7901	3.1320	1.0959		1.7768	1.7819	2.1703	3.0764
H10	3.8921	4.1860	3.4009	2.8242	3.1855	3.8189	2.6286	1.0953	1.7768		1.7701	2.1702	2.5109
H11	2.6411	2.7323	2.7433	3.4951	3.7970	4.3236	3.7998	1.0937	1.7819	1.7701		2.1734	2.5020
C12	2.3321	2.8968	1.4364	1.5267	2.1705	2.1697	2.1562	1.5303	2.1703	2.1702	2.1734		1.0987
H13	2.4717	3.2684	2.0564	2.1624	3.0758	2.4902	2.5077	2.1652	3.0764	2.5109	2.5020	1.0987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	108.309	H2	O1	O3	102.195
O3	C12	C4	104.292	O3	C12	C8	112.006
O3	C12	H13	107.674	C4	C12	C8	112.996
C4	C12	H13	109.831	H5	C4	H6	108.593
H5	C4	H7	108.416	H5	C4	C12	110.693
H6	C4	H7	108.736	H6	C4	C12	110.714
H7	C4	C12	109.631	C8	C12	H13	109.800
H9	C8	H10	108.366	H9	C8	H11	108.944
H9	C8	C12	110.369	H10	C8	H11	107.932
H10	C8	C12	110.403	H11	C8	C12	110.752

All results from a given calculation for C₃H₈O₂ (Hydroperoxide, 1-methylethyl)

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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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	O	-0.383
2	H	0.359
3	O	-0.132
4	C	-0.502
5	H	0.168
6	H	0.177
7	H	0.161
8	C	-0.569
9	H	0.161
10	H	0.155
11	H	0.176
12	C	0.078
13	H	0.152

	x	y	z	Total
	0.917	1.336	0.620	1.735
CHELPG
AIM
ESP

	x	y	z
x	8.476	-0.259	0.003
y	-0.259	6.954	-0.009
z	0.003	-0.009	6.280

<r²>	133.866
(<r²>)^1/2	11.570

All results from a given calculation for C3H8O2 (Hydroperoxide, 1-methylethyl)

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

States and conformations

All results from a given calculation for C₃H₈O₂ (Hydroperoxide, 1-methylethyl)