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	hartrees
Energy at 0K	-269.463707
Energy at 298.15K	-269.473069
Nuclear repulsion energy	196.364711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3660	37.87
2	A	3154	3019	17.44
3	A	3146	3011	17.34
4	A	3145	3010	33.86
5	A	3133	2999	13.35
6	A	3068	2936	14.94
7	A	3059	2927	17.64
8	A	3044	2913	20.78
9	A	1511	1446	7.01
10	A	1491	1427	3.54
11	A	1485	1421	3.00
12	A	1478	1414	1.83
13	A	1410	1350	1.30
14	A	1400	1340	30.77
15	A	1389	1329	37.19
16	A	1374	1315	12.47
17	A	1346	1288	24.05
18	A	1196	1144	3.49
19	A	1186	1135	32.36
20	A	1149	1100	12.32
21	A	1004	961	3.36
22	A	952	911	3.86
23	A	926	887	4.99
24	A	917	878	5.08
25	A	837	801	3.01
26	A	504	483	5.39
27	A	463	443	4.69
28	A	340	326	0.59
29	A	285	273	24.03
30	A	277	265	79.82
31	A	225	215	19.13
32	A	197	189	3.71
33	A	138	132	5.32

Atom	x (Å)	y (Å)	z (Å)
O1	-1.888	-0.192	-0.184
H2	-2.239	0.240	0.600
O3	-0.648	-0.700	0.312
C4	1.652	-0.755	0.033
H5	1.809	-0.735	1.109
H6	1.576	-1.791	-0.287
H7	2.516	-0.304	-0.448
C8	0.447	1.459	0.101
H9	0.629	1.528	1.173
H10	1.247	1.987	-0.416
H11	-0.489	1.959	-0.134
C12	0.402	0.012	-0.334
H13	0.230	-0.048	-1.411

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9618	1.4289	3.5906	3.9541	3.8161	4.4135	2.8741	3.3366	3.8242	2.5660	2.3037	2.4521
H2	0.9618		1.8703	4.0558	4.1947	4.4116	4.8999	2.9924	3.1956	4.0293	2.5606	2.8106	3.1978
O3	1.4289	1.8703		2.3169	2.5832	2.5480	3.2780	2.4298	2.7081	3.3667	2.7000	1.4226	2.0404
C4	3.5906	4.0558	2.3169		1.0884	1.0866	1.0874	2.5214	2.7496	2.8077	3.4605	1.5111	2.1457
H5	3.9541	4.1947	2.5832	1.0884		1.7663	1.7641	2.7721	2.5533	3.1704	3.7524	2.1493	3.0522
H6	3.8161	4.4116	2.5480	1.0866	1.7663		1.7668	3.4620	3.7476	3.7940	4.2832	2.1512	2.4720
H7	4.4135	4.8999	3.2780	1.0874	1.7641	1.7668		2.7732	3.0901	2.6194	3.7751	2.1409	2.4936
C8	2.8741	2.9924	2.4298	2.5214	2.7721	3.4620	2.7732		1.0893	1.0883	1.0869	1.5122	2.1454
H9	3.3366	3.1956	2.7081	2.7496	2.5533	3.7476	3.0901	1.0893		1.7656	1.7721	2.1498	3.0525
H10	3.8242	4.0293	3.3667	2.8077	3.1704	3.7940	2.6194	1.0883	1.7656		1.7587	2.1498	2.4820
H11	2.5660	2.5606	2.7000	3.4605	3.7524	4.2832	3.7751	1.0869	1.7721	1.7587		2.1508	2.4850
C12	2.3037	2.8106	1.4226	1.5111	2.1493	2.1512	2.1409	1.5122	2.1498	2.1498	2.1508		1.0924
H13	2.4521	3.1978	2.0404	2.1457	3.0522	2.4720	2.4936	2.1454	3.0525	2.4820	2.4850	1.0924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.775	H2	O1	O3	101.141
O3	C12	C4	104.278	O3	C12	C8	111.737
O3	C12	H13	107.724	C4	C12	C8	113.023
C4	C12	H13	109.968	H5	C4	H6	108.603
H5	C4	H7	108.351	H5	C4	C12	110.486
H6	C4	H7	108.715	H6	C4	C12	110.749
H7	C4	C12	109.876	C8	C12	H13	109.870
H9	C8	H10	108.348	H9	C8	H11	109.034
H9	C8	C12	110.398	H10	C8	H11	107.901
H10	C8	C12	110.463	H11	C8	C12	110.624

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

using model chemistry: B1B95/cc-pVTZ

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	-0.237
2	H	0.237
3	O	-0.187
4	C	-0.354
5	H	0.117
6	H	0.130
7	H	0.112
8	C	-0.377
9	H	0.116
10	H	0.116
11	H	0.123
12	C	0.104
13	H	0.100

	x	y	z	Total
	0.811	1.437	0.526	1.732
CHELPG
AIM
ESP

	x	y	z
x	8.145	-0.382	-0.039
y	-0.382	6.849	0.056
z	-0.039	0.056	6.197

<r²>	130.744
(<r²>)^1/2	11.434

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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