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	hartrees
Energy at 0K	-269.284358
Energy at 298.15K	-269.276555
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3560	23.31
2	A	3141	3016	21.92
3	A	3138	3013	20.54
4	A	3131	3007	42.20
5	A	3118	2994	14.99
6	A	3061	2939	15.84
7	A	3052	2931	16.95
8	A	3041	2920	24.19
9	A	1544	1482	5.98
10	A	1525	1464	2.32
11	A	1518	1457	2.20
12	A	1510	1451	1.87
13	A	1440	1383	6.00
14	A	1427	1370	20.05
15	A	1399	1344	5.02
16	A	1391	1336	22.61
17	A	1358	1304	46.44
18	A	1209	1161	5.01
19	A	1186	1139	32.16
20	A	1151	1105	10.57
21	A	962	924	2.08
22	A	961	923	2.13
23	A	939	901	1.57
24	A	910	874	10.83
25	A	828	795	3.37
26	A	501	481	5.61
27	A	470	452	4.28
28	A	351	337	0.58
29	A	289	277	4.81
30	A	255	245	27.61
31	A	224	215	91.26
32	A	207	199	10.26
33	A	135	130	5.51

Atom	x (Å)	y (Å)	z (Å)
O1	-1.913	-0.190	-0.192
H2	-2.277	0.195	0.625
O3	-0.649	-0.707	0.318
C4	1.670	-0.764	0.030
H5	1.835	-0.746	1.113
H6	1.589	-1.806	-0.292
H7	2.541	-0.313	-0.457
C8	0.451	1.476	0.103
H9	0.633	1.549	1.182
H10	1.253	2.012	-0.418
H11	-0.495	1.973	-0.130
C12	0.408	0.014	-0.335
H13	0.236	-0.044	-1.419

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9737	1.4573	3.6349	4.0072	3.8572	4.4630	2.9072	3.3755	3.8629	2.5874	2.3342	2.4786
H2	0.9737		1.8866	4.1048	4.2466	4.4482	4.9637	3.0584	3.2573	4.1042	2.6278	2.8572	3.2477
O3	1.4573	1.8866		2.3371	2.6085	2.5660	3.3059	2.4539	2.7351	3.3984	2.7216	1.4366	2.0585
C4	3.6349	4.1048	2.3371		1.0957	1.0940	1.0951	2.5506	2.7841	2.8421	3.4929	1.5267	2.1618
H5	4.0072	4.2466	2.6085	1.0957		1.7769	1.7757	2.8060	2.5922	3.2079	3.7907	2.1711	3.0759
H6	3.8572	4.4482	2.5660	1.0940	1.7769		1.7783	3.4958	3.7872	3.8347	4.3182	2.1700	2.4906
H7	4.4630	4.9637	3.3059	1.0951	1.7757	1.7783		2.8074	3.1301	2.6583	3.8142	2.1611	2.5116
C8	2.9072	3.0584	2.4539	2.5506	2.8060	3.4958	2.8074		1.0967	1.0959	1.0939	1.5267	2.1620
H9	3.3755	3.2573	2.7351	2.7841	2.5922	3.7872	3.1301	1.0967		1.7771	1.7816	2.1702	3.0761
H10	3.8629	4.1042	3.3984	2.8421	3.2079	3.8347	2.6583	1.0959	1.7771		1.7715	2.1704	2.5029
H11	2.5874	2.6278	2.7216	3.4929	3.7907	4.3182	3.8142	1.0939	1.7816	1.7715		2.1665	2.5028
C12	2.3342	2.8572	1.4366	1.5267	2.1711	2.1700	2.1611	1.5267	2.1702	2.1704	2.1665		1.0986
H13	2.4786	3.2477	2.0585	2.1618	3.0759	2.4906	2.5116	2.1620	3.0761	2.5029	2.5028	1.0986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.527	H2	O1	O3	99.892
O3	C12	C4	104.083	O3	C12	C8	111.773
O3	C12	H13	107.831	C4	C12	C8	113.304
C4	C12	H13	109.786	H5	C4	H6	108.485
H5	C4	H7	108.301	H5	C4	C12	110.692
H6	C4	H7	108.655	H6	C4	C12	110.701
H7	C4	C12	109.939	C8	C12	H13	109.810
H9	C8	H10	108.290	H9	C8	H11	108.842
H9	C8	C12	110.567	H10	C8	H11	107.994
H10	C8	C12	110.630	H11	C8	C12	110.441

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

using model chemistry: G3B3

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	CHELPG	ESP
1	O	-0.410	-0.406	-0.415
2	H	0.411	0.401	0.405
3	O	-0.307	-0.291	-0.269
4	C	-0.464	-0.330	-0.481
5	H	0.155	0.093	0.137
6	H	0.165	0.091	0.129
7	H	0.151	0.075	0.120
8	C	-0.463	-0.340	-0.481
9	H	0.145	0.087	0.128
10	H	0.145	0.077	0.118
11	H	0.155	0.071	0.110
12	C	0.181	0.473	0.476
13	H	0.136	-0.001	0.023

	x	y	z	Total
	0.769	1.421	0.651	1.742
CHELPG	0.773	1.406	0.662	1.736
AIM
ESP	0.776	1.406	0.660	1.737

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	133.072
(<r²>)^1/2	11.536

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

using model chemistry: G3B3

States and conformations

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