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	hartrees
Energy at 0K	-269.596234
Energy at 298.15K	-269.605493
HF Energy	-269.596234
Nuclear repulsion energy	194.183091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3765	3635	41.60
2	A	3120	3012	20.51
3	A	3118	3010	18.08
4	A	3110	3003	38.27
5	A	3097	2990	14.04
6	A	3044	2938	16.34
7	A	3035	2930	16.80
8	A	3023	2919	18.52
9	A	1517	1464	8.81
10	A	1498	1446	3.48
11	A	1491	1439	2.56
12	A	1484	1432	2.30
13	A	1421	1372	8.36
14	A	1406	1358	21.82
15	A	1385	1337	5.56
16	A	1372	1324	6.48
17	A	1331	1285	55.75
18	A	1197	1156	6.20
19	A	1167	1126	28.88
20	A	1140	1100	13.13
21	A	955	922	1.95
22	A	947	914	1.72
23	A	932	900	2.38
24	A	898	867	13.92
25	A	819	791	4.72
26	A	497	480	6.82
27	A	472	456	4.09
28	A	354	342	0.64
29	A	286	276	2.32
30	A	248	239	11.18
31	A	206	199	13.39
32	A	184	178	114.39
33	A	134	130	5.94

Atom	x (Å)	y (Å)	z (Å)
O1	-1.967	-0.056	-0.278
H2	-2.662	0.233	0.331
O3	-0.808	-0.086	0.523
C4	1.259	-1.224	0.010
H5	1.553	-1.235	1.061
H6	0.718	-2.146	-0.207
H7	2.161	-1.194	-0.604
C8	1.107	1.318	0.020
H9	1.398	1.354	1.071
H10	2.005	1.404	-0.594
H11	0.460	2.172	-0.191
C12	0.383	-0.000	-0.280
H13	0.076	-0.014	-1.325

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9683	1.4091	3.4432	3.9467	3.4031	4.2940	3.3805	3.8902	4.2441	3.2958	2.3507	2.2958
H2	0.9683		1.8904	4.1951	4.5225	4.1680	5.1152	3.9338	4.2759	4.8995	3.7112	3.1139	3.2088
O3	1.4091	1.8904		2.4148	2.6806	2.6653	3.3632	2.4276	2.6912	3.3740	2.6862	1.4390	2.0495
C4	3.4432	4.1951	2.4148		1.0912	1.0910	1.0912	2.5465	2.7907	2.7975	3.4938	1.5327	2.1558
H5	3.9467	4.5225	2.6806	1.0912		1.7709	1.7729	2.7929	2.5932	3.1472	3.7901	2.1661	3.0605
H6	3.4031	4.1680	2.6653	1.0910	1.7709		1.7730	3.4930	3.7872	3.7955	4.3249	2.1726	2.4914
H7	4.2940	5.1152	3.3632	1.0912	1.7729	1.7730		2.7949	3.1432	2.6027	3.7934	2.1658	2.5018
C8	3.3805	3.9338	2.4276	2.5465	2.7929	3.4930	2.7949		1.0912	1.0914	1.0914	1.5338	2.1554
H9	3.8902	4.2759	2.6912	2.7907	2.5932	3.7872	3.1432	1.0912		1.7727	1.7723	2.1655	3.0592
H10	4.2441	4.8995	3.3740	2.7975	3.1472	3.7955	2.6027	1.0914	1.7727		1.7718	2.1686	2.5035
H11	3.2958	3.7112	2.6862	3.4938	3.7901	4.3249	3.7934	1.0914	1.7723	1.7718		2.1750	2.4916
C12	2.3507	3.1139	1.4390	1.5327	2.1661	2.1726	2.1658	1.5338	2.1655	2.1686	2.1750		1.0892
H13	2.2958	3.2088	2.0495	2.1558	3.0605	2.4914	2.5018	2.1554	3.0592	2.5035	2.4916	1.0892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	111.248	H2	O1	O3	103.790
O3	C12	C4	108.663	O3	C12	C8	109.451
O3	C12	H13	107.521	C4	C12	C8	112.285
C4	C12	H13	109.460	H5	C4	H6	108.493
H5	C4	H7	108.660	H5	C4	C12	110.152
H6	C4	H7	108.681	H6	C4	C12	110.680
H7	C4	C12	110.122	C8	C12	H13	109.343
H9	C8	H10	108.621	H9	C8	H11	108.594
H9	C8	C12	110.024	H10	C8	H11	108.529
H10	C8	C12	110.252	H11	C8	C12	110.765

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

using model chemistry: B3LYP/TZVP

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	-0.280
2	H	0.281
3	O	-0.188
4	C	-0.336
5	H	0.117
6	H	0.136
7	H	0.115
8	C	-0.384
9	H	0.111
10	H	0.112
11	H	0.139
12	C	0.058
13	H	0.120

	x	y	z	Total
	0.834	1.333	0.606	1.685
CHELPG
AIM
ESP

	x	y	z
x	8.323	-0.331	-0.049
y	-0.331	6.817	0.022
z	-0.049	0.022	6.271

<r²>	133.826
(<r²>)^1/2	11.568

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

using model chemistry: B3LYP/TZVP

States and conformations

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