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	hartrees
Energy at 0K	-269.439721
Energy at 298.15K	-269.449041
Nuclear repulsion energy	195.882039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3666	40.67
2	A	3148	3022	18.97
3	A	3142	3016	18.31
4	A	3138	3013	37.58
5	A	3127	3002	15.20
6	A	3059	2937	15.49
7	A	3050	2928	18.41
8	A	3038	2917	21.98
9	A	1508	1448	8.43
10	A	1490	1430	3.11
11	A	1481	1421	3.10
12	A	1474	1415	2.36
13	A	1406	1350	4.32
14	A	1400	1344	32.55
15	A	1379	1324	23.63
16	A	1369	1314	20.82
17	A	1338	1285	27.93
18	A	1191	1144	3.72
19	A	1180	1133	30.71
20	A	1147	1101	13.07
21	A	979	940	3.06
22	A	950	912	3.26
23	A	925	889	2.07
24	A	914	878	8.14
25	A	833	800	3.52
26	A	504	484	5.80
27	A	464	446	4.91
28	A	344	330	0.43
29	A	290	278	2.50
30	A	262	251	29.88
31	A	214	206	95.84
32	A	198	190	13.69
33	A	139	134	6.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.889	-0.197	-0.185
H2	-2.249	0.195	0.618
O3	-0.640	-0.709	0.307
C4	1.663	-0.746	0.034
H5	1.815	-0.727	1.115
H6	1.590	-1.784	-0.287
H7	2.531	-0.291	-0.444
C8	0.429	1.465	0.103
H9	0.603	1.534	1.179
H10	1.221	2.013	-0.411
H11	-0.520	1.945	-0.135
C12	0.408	0.015	-0.337
H13	0.238	-0.045	-1.417

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9633	1.4364	3.6006	3.9610	3.8252	4.4283	2.8665	3.3259	3.8218	2.5418	2.3110	2.4622
H2	0.9633		1.8716	4.0660	4.1973	4.4132	4.9210	3.0089	3.2004	4.0508	2.5725	2.8289	3.2224
O3	1.4364	1.8716		2.3196	2.5851	2.5462	3.2857	2.4318	2.7084	3.3752	2.6931	1.4271	2.0456
C4	3.6006	4.0660	2.3196		1.0914	1.0896	1.0905	2.5332	2.7622	2.8297	3.4694	1.5143	2.1518
H5	3.9610	4.1973	2.5851	1.0914		1.7706	1.7700	2.7842	2.5656	3.1919	3.7622	2.1539	3.0603
H6	3.8252	4.4132	2.5462	1.0896	1.7706		1.7721	3.4729	3.7593	3.8178	4.2878	2.1538	2.4763
H7	4.4283	4.9210	3.2857	1.0905	1.7700	1.7721		2.7933	3.1115	2.6511	3.7957	2.1481	2.5034
C8	2.8665	3.0089	2.4318	2.5332	2.7842	3.4729	2.7933		1.0924	1.0913	1.0899	1.5155	2.1513
H9	3.3259	3.2004	2.7084	2.7622	2.5656	3.7593	3.1115	1.0924		1.7717	1.7767	2.1543	3.0603
H10	3.8218	4.0508	3.3752	2.8297	3.1919	3.8178	2.6511	1.0913	1.7717		1.7646	2.1589	2.4937
H11	2.5418	2.5725	2.6931	3.4694	3.7622	4.2878	3.7957	1.0899	1.7767	1.7646		2.1508	2.4858
C12	2.3110	2.8289	1.4271	1.5143	2.1539	2.1538	2.1481	1.5155	2.1543	2.1589	2.1508		1.0955
H13	2.4622	3.2224	2.0456	2.1518	3.0603	2.4763	2.5034	2.1513	3.0603	2.4937	2.4858	1.0955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.617	H2	O1	O3	100.663
O3	C12	C4	104.074	O3	C12	C8	111.424
O3	C12	H13	107.642	C4	C12	C8	113.463
C4	C12	H13	110.045	H5	C4	H6	108.549
H5	C4	H7	108.429	H5	C4	C12	110.450
H6	C4	H7	108.752	H6	C4	C12	110.557
H7	C4	C12	110.046	C8	C12	H13	109.918
H9	C8	H10	108.442	H9	C8	H11	109.010
H9	C8	C12	110.337	H10	C8	H11	108.002
H10	C8	C12	110.769	H11	C8	C12	110.217

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

using model chemistry: B1B95/6-311G**

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	-0.262
2	H	0.273
3	O	-0.249
4	C	-0.334
5	H	0.128
6	H	0.141
7	H	0.126
8	C	-0.334
9	H	0.121
10	H	0.123
11	H	0.129
12	C	0.000
13	H	0.137

	x	y	z	Total
	0.765	1.469	0.607	1.764
CHELPG
AIM
ESP

	x	y	z
x	7.742	-0.387	-0.075
y	-0.387	6.405	0.047
z	-0.075	0.047	5.870

<r²>	131.173
(<r²>)^1/2	11.453

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

using model chemistry: B1B95/6-311G**

States and conformations

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