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	hartrees
Energy at 0K	-267.924886
Energy at 298.15K	-267.934187
Nuclear repulsion energy	192.492096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3462	3327	8.77
2	A	3162	3039	10.11
3	A	3153	3031	15.86
4	A	3149	3026	33.93
5	A	3138	3016	7.47
6	A	3077	2957	17.76
7	A	3070	2951	9.46
8	A	3065	2946	10.90
9	A	1576	1515	12.73
10	A	1554	1493	1.64
11	A	1547	1487	6.87
12	A	1537	1477	3.89
13	A	1452	1395	14.05
14	A	1431	1375	23.41
15	A	1409	1354	13.49
16	A	1359	1306	1.80
17	A	1307	1256	69.14
18	A	1226	1178	18.96
19	A	1175	1130	23.85
20	A	1155	1110	12.43
21	A	1009	970	2.18
22	A	989	950	1.80
23	A	960	923	0.99
24	A	906	871	3.49
25	A	820	788	1.79
26	A	481	463	7.24
27	A	450	433	3.43
28	A	348	334	2.70
29	A	279	268	5.66
30	A	265	255	6.38
31	A	215	207	14.07
32	A	197	189	119.44
33	A	140	134	12.48

Atom	x (Å)	y (Å)	z (Å)
O1	-1.919	-0.161	-0.209
H2	-2.375	-0.036	0.671
O3	-0.628	-0.755	0.321
C4	1.707	-0.721	0.026
H5	1.836	-0.702	1.114
H6	1.652	-1.763	-0.305
H7	2.572	-0.239	-0.442
C8	0.407	1.470	0.124
H9	0.613	1.507	1.201
H10	1.159	2.066	-0.404
H11	-0.585	1.888	-0.067
C12	0.427	0.023	-0.354
H13	0.255	-0.029	-1.436

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9990	1.5161	3.6770	4.0174	3.9153	4.4979	2.8603	3.3434	3.8042	2.4488	2.3581	2.5001
H2	0.9990		1.9209	4.1895	4.2859	4.4892	5.0750	3.2106	3.4043	4.2504	2.7298	2.9848	3.3702
O3	1.5161	1.9209		2.3546	2.5891	2.5708	3.3305	2.4619	2.7262	3.4173	2.6714	1.4746	2.0956
C4	3.6770	4.1895	2.3546		1.0954	1.0944	1.0953	2.5501	2.7468	2.8732	3.4744	1.5283	2.1734
H5	4.0174	4.2859	2.5891	1.0954		1.7807	1.7828	2.7821	2.5273	3.2291	3.7370	2.1595	3.0741
H6	3.9153	4.4892	2.5708	1.0944	1.7807		1.7853	3.4910	3.7473	3.8619	4.2883	2.1655	2.4967
H7	4.4979	5.0750	3.3305	1.0953	1.7828	1.7853		2.8161	3.0965	2.7041	3.8252	2.1624	2.5296
C8	2.8603	3.2106	2.4619	2.5501	2.7821	3.4910	2.8161		1.0963	1.0954	1.0934	1.5251	2.1694
H9	3.3434	3.4043	2.7262	2.7468	2.5273	3.7473	3.0965	1.0963		1.7848	1.7853	2.1581	3.0725
H10	3.8042	4.2504	3.4173	2.8732	3.2291	3.8619	2.7041	1.0954	1.7848		1.7852	2.1714	2.5047
H11	2.4488	2.7298	2.6714	3.4744	3.7370	4.2883	3.8252	1.0934	1.7853	1.7852		2.1419	2.5010
C12	2.3581	2.9848	1.4746	1.5283	2.1595	2.1655	2.1624	1.5251	2.1581	2.1714	2.1419		1.0963
H13	2.5001	3.3702	2.0956	2.1734	3.0741	2.4967	2.5296	2.1694	3.0725	2.5047	2.5010	1.0963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	104.077	H2	O1	O3	97.462
O3	C12	C4	103.262	O3	C12	C8	110.309
O3	C12	H13	108.307	C4	C12	C8	113.264
C4	C12	H13	110.727	H5	C4	H6	108.817
H5	C4	H7	108.942	H5	C4	C12	109.682
H6	C4	H7	109.241	H6	C4	C12	110.213
H7	C4	C12	109.919	C8	C12	H13	110.641
H9	C8	H10	109.039	H9	C8	H11	109.236
H9	C8	C12	109.748	H10	C8	H11	109.294
H10	C8	C12	110.853	H11	C8	C12	108.649

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

using model chemistry: B3PW91/3-21G

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	-0.362
2	H	0.372
3	O	-0.297
4	C	-0.624
5	H	0.223
6	H	0.233
7	H	0.217
8	C	-0.626
9	H	0.210
10	H	0.206
11	H	0.227
12	C	-0.009
13	H	0.229

	x	y	z	Total
	0.551	1.105	0.804	1.474
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	133.784
(<r²>)^1/2	11.567

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

using model chemistry: B3PW91/3-21G

States and conformations

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