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	hartrees
Energy at 0K	-269.514515
Energy at 298.15K	-269.523738
Nuclear repulsion energy	193.832884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3779	3643	46.24
2	A	3133	3021	20.01
3	A	3131	3019	18.43
4	A	3122	3010	36.99
5	A	3109	2997	15.73
6	A	3050	2940	18.75
7	A	3041	2932	21.18
8	A	3034	2925	20.44
9	A	1518	1464	9.70
10	A	1499	1445	3.77
11	A	1492	1439	3.18
12	A	1485	1431	2.50
13	A	1419	1369	8.16
14	A	1407	1357	22.96
15	A	1379	1330	4.73
16	A	1371	1322	14.64
17	A	1331	1284	52.13
18	A	1194	1151	5.45
19	A	1167	1125	31.68
20	A	1138	1097	13.26
21	A	950	916	2.35
22	A	950	916	2.78
23	A	931	897	2.07
24	A	901	869	14.06
25	A	820	790	4.87
26	A	498	480	6.93
27	A	468	452	3.85
28	A	352	340	0.49
29	A	285	275	2.27
30	A	245	237	10.43
31	A	206	199	14.44
32	A	186	179	116.81
33	A	130	126	5.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.919	-0.164	-0.200
H2	-2.356	0.096	0.627
O3	-0.661	-0.690	0.325
C4	1.657	-0.790	0.025
H5	1.828	-0.781	1.107
H6	1.558	-1.828	-0.304
H7	2.531	-0.350	-0.464
C8	0.487	1.475	0.108
H9	0.673	1.543	1.186
H10	1.303	1.985	-0.416
H11	-0.443	2.000	-0.125
C12	0.410	0.015	-0.332
H13	0.226	-0.043	-1.413

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9705	1.4612	3.6373	4.0163	3.8562	4.4623	2.9274	3.3995	3.8789	2.6203	2.3396	2.4676
H2	0.9705		1.8925	4.1531	4.3018	4.4592	5.0274	3.2022	3.4038	4.2479	2.8019	2.9284	3.2938
O3	1.4612	1.8925		2.3390	2.6106	2.5717	3.3057	2.4596	2.7401	3.3998	2.7356	1.4404	2.0556
C4	3.6373	4.1531	2.3390		1.0951	1.0934	1.0945	2.5503	2.7850	2.8320	3.4950	1.5268	2.1622
H5	4.0163	4.3018	2.6106	1.0951		1.7773	1.7745	2.8084	2.5967	3.2013	3.7962	2.1718	3.0764
H6	3.8562	4.4592	2.5717	1.0934	1.7773		1.7770	3.4962	3.7901	3.8230	4.3229	2.1717	2.4881
H7	4.4623	5.0274	3.3057	1.0945	1.7745	1.7770		2.7992	3.1234	2.6387	3.8057	2.1568	2.5121
C8	2.9274	3.2022	2.4596	2.5503	2.8084	3.4962	2.7992		1.0960	1.0956	1.0932	1.5262	2.1645
H9	3.3995	3.4038	2.7401	2.7850	2.5967	3.7901	3.1234	1.0960		1.7767	1.7813	2.1696	3.0775
H10	3.8789	4.2479	3.3998	2.8320	3.2013	3.8230	2.6387	1.0956	1.7767		1.7701	2.1643	2.5032
H11	2.6203	2.8019	2.7356	3.4950	3.7962	4.3229	3.8057	1.0932	1.7813	1.7701		2.1700	2.5061
C12	2.3396	2.9284	1.4404	1.5268	2.1718	2.1717	2.1568	1.5262	2.1696	2.1643	2.1700		1.0984
H13	2.4676	3.2938	2.0556	2.1622	3.0764	2.4881	2.5121	2.1645	3.0775	2.5032	2.5061	1.0984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.478	H2	O1	O3	100.249
O3	C12	C4	104.019	O3	C12	C8	111.984
O3	C12	H13	107.364	C4	C12	C8	113.303
C4	C12	H13	109.824	H5	C4	H6	108.604
H5	C4	H7	108.264	H5	C4	C12	110.780
H6	C4	H7	108.622	H6	C4	C12	110.874
H7	C4	C12	109.628	C8	C12	H13	110.048
H9	C8	H10	108.322	H9	C8	H11	108.917
H9	C8	C12	110.592	H10	C8	H11	107.944
H10	C8	C12	110.195	H11	C8	C12	110.791

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

using model chemistry: B3LYP/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	ESP
1	O	-0.391	-0.449
2	H	0.356	0.423
3	O	-0.154	-0.295
4	C	-0.475	-0.493
5	H	0.159	0.140
6	H	0.166	0.132
7	H	0.151	0.122
8	C	-0.547	-0.466
9	H	0.152	0.127
10	H	0.146	0.111
11	H	0.167	0.110
12	C	0.136	0.501
13	H	0.134	0.036

	x	y	z	Total
	0.892	1.318	0.618	1.708
CHELPG
AIM
ESP	0.872	1.290	0.612	1.673

	x	y	z
x	8.414	-0.268	-0.002
y	-0.268	6.935	-0.018
z	-0.002	-0.018	6.270

<r²>	134.297
(<r²>)^1/2	11.589

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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