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	hartrees
Energy at 0K	-269.599612
Energy at 298.15K	-269.608912
Nuclear repulsion energy	194.589768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3640	37.44
2	A	3114	3010	20.20
3	A	3110	3006	19.72
4	A	3105	3001	38.86
5	A	3091	2988	13.79
6	A	3040	2938	16.44
7	A	3031	2930	17.34
8	A	3015	2914	20.78
9	A	1515	1464	7.35
10	A	1496	1446	3.12
11	A	1489	1439	2.42
12	A	1482	1432	2.14
13	A	1416	1369	6.54
14	A	1401	1355	21.67
15	A	1382	1336	3.64
16	A	1373	1328	18.21
17	A	1341	1296	48.24
18	A	1196	1156	4.56
19	A	1170	1130	30.05
20	A	1138	1100	11.82
21	A	957	925	2.50
22	A	951	919	2.20
23	A	932	901	1.04
24	A	901	871	13.72
25	A	821	794	3.80
26	A	500	483	5.85
27	A	470	454	3.96
28	A	353	341	0.54
29	A	288	278	2.64
30	A	247	239	22.45
31	A	211	204	73.77
32	A	199	192	26.09
33	A	135	130	4.98

Atom	x (Å)	y (Å)	z (Å)
O1	-1.915	-0.181	-0.193
H2	-2.292	0.207	0.607
O3	-0.657	-0.692	0.323
C4	1.656	-0.779	0.028
H5	1.821	-0.770	1.106
H6	1.564	-1.814	-0.300
H7	2.527	-0.336	-0.456
C8	0.476	1.470	0.103
H9	0.662	1.542	1.176
H10	1.284	1.985	-0.420
H11	-0.454	1.986	-0.130
C12	0.408	0.014	-0.332
H13	0.230	-0.045	-1.410

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9661	1.4528	3.6278	3.9996	3.8451	4.4526	2.9215	3.3892	3.8704	2.6140	2.3356	2.4699
H2	0.9661		1.8873	4.1102	4.2569	4.4472	4.9644	3.0846	3.2911	4.1237	2.6616	2.8651	3.2391
O3	1.4528	1.8873		2.3333	2.6002	2.5653	3.2968	2.4511	2.7309	3.3891	2.7230	1.4353	2.0511
C4	3.6278	4.1102	2.3333		1.0908	1.0890	1.0901	2.5410	2.7739	2.8250	3.4816	1.5215	2.1538
H5	3.9996	4.2569	2.6002	1.0908		1.7698	1.7677	2.7988	2.5872	3.1949	3.7812	2.1628	3.0637
H6	3.8451	4.4472	2.5653	1.0890	1.7698		1.7699	3.4827	3.7754	3.8110	4.3055	2.1625	2.4780
H7	4.4526	4.9644	3.2968	1.0901	1.7677	1.7699		2.7891	3.1095	2.6335	3.7926	2.1510	2.5040
C8	2.9215	3.0846	2.4511	2.5410	2.7988	3.4827	2.7891		1.0917	1.0911	1.0889	1.5216	2.1547
H9	3.3892	3.2911	2.7309	2.7739	2.5872	3.7754	3.1095	1.0917		1.7694	1.7742	2.1620	3.0643
H10	3.8704	4.1237	3.3891	2.8250	3.1949	3.8110	2.6335	1.0911	1.7694		1.7623	2.1594	2.4922
H11	2.6140	2.6616	2.7230	3.4816	3.7812	4.3055	3.7926	1.0889	1.7742	1.7623		2.1618	2.4957
C12	2.3356	2.8651	1.4353	1.5215	2.1628	2.1625	2.1510	1.5216	2.1620	2.1594	2.1618		1.0941
H13	2.4699	3.2391	2.0511	2.1538	3.0637	2.4780	2.5040	2.1547	3.0643	2.4922	2.4957	1.0941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.933	H2	O1	O3	100.627
O3	C12	C4	104.175	O3	C12	C8	111.947
O3	C12	H13	107.600	C4	C12	C8	113.230
C4	C12	H13	109.783	H5	C4	H6	108.567
H5	C4	H7	108.301	H5	C4	C12	110.695
H6	C4	H7	108.629	H6	C4	C12	110.778
H7	C4	C12	109.805	C8	C12	H13	109.843
H9	C8	H10	108.307	H9	C8	H11	108.901
H9	C8	C12	110.561	H10	C8	H11	107.883
H10	C8	C12	110.396	H11	C8	C12	110.713

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

using model chemistry: B3LYP/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	ESP
1	O	-0.232	-0.408
2	H	0.227	0.393
3	O	-0.209	-0.271
4	C	-0.292	-0.491
5	H	0.093	0.137
6	H	0.109	0.131
7	H	0.092	0.121
8	C	-0.312	-0.481
9	H	0.089	0.128
10	H	0.093	0.118
11	H	0.101	0.106
12	C	0.172	0.491
13	H	0.069	0.026

	x	y	z	Total
	0.800	1.361	0.530	1.665
CHELPG
AIM
ESP	0.824	1.354	0.538	1.674

	x	y	z
x	8.376	-0.385	-0.042
y	-0.385	6.939	0.045
z	-0.042	0.045	6.307

<r²>	133.230
(<r²>)^1/2	11.543

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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