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	hartrees
Energy at 0K	-269.479771
Energy at 298.15K	-269.489245
HF Energy	-269.479771
Nuclear repulsion energy	195.702475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3855	3687	40.40
2	A	3151	3014	20.43
3	A	3145	3009	20.64
4	A	3140	3003	38.08
5	A	3125	2989	17.74
6	A	3060	2927	17.01
7	A	3051	2918	30.55
8	A	3049	2917	10.12
9	A	1517	1451	7.71
10	A	1499	1434	6.60
11	A	1491	1426	1.41
12	A	1487	1423	2.20
13	A	1427	1365	3.02
14	A	1415	1354	31.91
15	A	1405	1344	43.18
16	A	1385	1325	20.15
17	A	1366	1306	14.27
18	A	1204	1152	4.25
19	A	1193	1141	34.31
20	A	1158	1108	11.32
21	A	1029	984	3.06
22	A	962	920	2.41
23	A	939	898	1.56
24	A	930	890	10.69
25	A	842	805	2.40
26	A	519	496	5.89
27	A	480	459	4.86
28	A	360	344	0.53
29	A	300	287	5.97
30	A	277	265	66.59
31	A	233	223	68.03
32	A	203	195	5.76
33	A	148	142	6.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.903	-0.177	-0.190
H2	-2.306	0.128	0.629
O3	-0.655	-0.693	0.310
C4	1.659	-0.769	0.033
H5	1.815	-0.752	1.115
H6	1.571	-1.808	-0.290
H7	2.534	-0.325	-0.448
C8	0.461	1.468	0.104
H9	0.624	1.531	1.184
H10	1.279	1.989	-0.400
H11	-0.470	1.978	-0.145
C12	0.409	0.013	-0.335
H13	0.235	-0.047	-1.415

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9624	1.4401	3.6178	3.9817	3.8385	4.4465	2.8951	3.3455	3.8550	2.5878	2.3238	2.4677
H2	0.9624		1.8718	4.1090	4.2417	4.4294	4.9789	3.1193	3.2962	4.1686	2.7189	2.8832	3.2662
O3	1.4401	1.8718		2.3316	2.5982	2.5599	3.2978	2.4411	2.7112	3.3823	2.7158	1.4304	2.0459
C4	3.6178	4.1090	2.3316		1.0931	1.0911	1.0924	2.5388	2.7733	2.8183	3.4803	1.5206	2.1559
H5	3.9817	4.2417	2.5982	1.0931		1.7742	1.7724	2.7893	2.5761	3.1773	3.7763	2.1600	3.0650
H6	3.8385	4.4294	2.5599	1.0911	1.7742		1.7749	3.4808	3.7710	3.8099	4.3030	2.1607	2.4802
H7	4.4465	4.9789	3.2978	1.0924	1.7724	1.7749		2.7956	3.1240	2.6333	3.7972	2.1548	2.5093
C8	2.8951	3.1193	2.4411	2.5388	2.7893	3.4808	2.7956		1.0941	1.0930	1.0909	1.5205	2.1575
H9	3.3455	3.2962	2.7112	2.7733	2.5761	3.7710	3.1240	1.0941		1.7743	1.7791	2.1588	3.0660
H10	3.8550	4.1686	3.3823	2.8183	3.1773	3.8099	2.6333	1.0930	1.7743		1.7677	2.1602	2.5033
H11	2.5878	2.7189	2.7158	3.4803	3.7763	4.3030	3.7972	1.0909	1.7791	1.7677		2.1603	2.4916
C12	2.3238	2.8832	1.4304	1.5206	2.1600	2.1607	2.1548	1.5205	2.1588	2.1602	2.1603		1.0956
H13	2.4677	3.2662	2.0459	2.1559	3.0650	2.4802	2.5093	2.1575	3.0660	2.5033	2.4916	1.0956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	108.101	H2	O1	O3	100.463
O3	C12	C4	104.349	O3	C12	C8	111.596
O3	C12	H13	107.439	C4	C12	C8	113.201
C4	C12	H13	109.927	H5	C4	H6	108.649
H5	C4	H7	108.382	H5	C4	C12	110.397
H6	C4	H7	108.756	H6	C4	C12	110.576
H7	C4	C12	110.025	C8	C12	H13	110.056
H9	C8	H10	108.442	H9	C8	H11	109.022
H9	C8	C12	110.251	H10	C8	H11	108.078
H10	C8	C12	110.424	H11	C8	C12	110.561

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

using model chemistry: wB97X-D/6-311G**

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	-0.263
2	H	0.273
3	O	-0.252
4	C	-0.322
5	H	0.122
6	H	0.137
7	H	0.120
8	C	-0.327
9	H	0.115
10	H	0.118
11	H	0.125
12	C	0.029
13	H	0.125

	x	y	z	Total
	0.791	1.549	0.584	1.835
CHELPG
AIM
ESP

	x	y	z
x	7.602	-0.383	-0.063
y	-0.383	6.345	0.055
z	-0.063	0.055	5.844

<r²>	131.590
(<r²>)^1/2	11.471

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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