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	hartrees
Energy at 0K	-267.869351
Energy at 298.15K	-267.878610
HF Energy	-267.869351
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3329	3273	5.10
2	A	3099	3046	16.51
3	A	3093	3040	23.17
4	A	3086	3033	42.09
5	A	3073	3021	12.24
6	A	3010	2959	16.43
7	A	3007	2955	22.15
8	A	3002	2951	13.39
9	A	1555	1529	9.78
10	A	1533	1507	1.16
11	A	1525	1499	5.60
12	A	1515	1489	3.37
13	A	1425	1401	10.29
14	A	1405	1381	15.16
15	A	1381	1357	14.46
16	A	1320	1298	4.57
17	A	1254	1233	56.57
18	A	1200	1180	20.67
19	A	1143	1124	20.53
20	A	1124	1105	9.52
21	A	973	956	2.90
22	A	940	924	0.75
23	A	911	895	2.21
24	A	863	848	3.10
25	A	787	774	1.84
26	A	466	458	6.39
27	A	442	434	3.40
28	A	344	338	2.01
29	A	281	276	49.80
30	A	272	267	5.59
31	A	236	232	78.68
32	A	206	203	3.00
33	A	139	136	6.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.947	-0.170	-0.206
H2	-2.333	0.059	0.696
O3	-0.625	-0.774	0.319
C4	1.725	-0.715	0.029
H5	1.848	-0.691	1.121
H6	1.680	-1.760	-0.303
H7	2.587	-0.219	-0.439
C8	0.402	1.478	0.123
H9	0.600	1.511	1.205
H10	1.158	2.079	-0.401
H11	-0.595	1.889	-0.077
C12	0.434	0.023	-0.361
H13	0.270	-0.029	-1.447

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		1.0080	1.5449	3.7192	4.0536	3.9607	4.5400	2.8881	3.3624	3.8393	2.4665	2.3933	2.5441
H2	1.0080		1.9377	4.1848	4.2692	4.5180	5.0573	3.1341	3.3127	4.1804	2.6395	2.9622	3.3729
O3	1.5449	1.9377		2.3687	2.6014	2.5828	3.3469	2.4831	2.7406	3.4414	2.6927	1.4897	2.1156
C4	3.7192	4.1848	2.3687		1.0990	1.0980	1.0992	2.5621	2.7566	2.8831	3.4887	1.5374	2.1837
H5	4.0536	4.2692	2.6014	1.0990		1.7889	1.7900	2.7909	2.5321	3.2354	3.7495	2.1693	3.0865
H6	3.9607	4.5180	2.5828	1.0980	1.7889		1.7931	3.5066	3.7600	3.8758	4.3056	2.1760	2.5088
H7	4.5400	5.0573	3.3469	1.0992	1.7900	1.7931		2.8231	3.1053	2.7068	3.8341	2.1683	2.5343
C8	2.8881	3.1341	2.4831	2.5621	2.7909	3.5066	2.8231		1.1000	1.0994	1.0970	1.5332	2.1802
H9	3.3624	3.3127	2.7406	2.7566	2.5321	3.7600	3.1053	1.1000		1.7924	1.7931	2.1660	3.0843
H10	3.8393	4.1804	3.4414	2.8831	3.2354	3.8758	2.7068	1.0994	1.7924		1.7931	2.1805	2.5156
H11	2.4665	2.6395	2.6927	3.4887	3.7495	4.3056	3.8341	1.0970	1.7931	1.7931		2.1492	2.5103
C12	2.3933	2.9622	1.4897	1.5374	2.1693	2.1760	2.1683	1.5332	2.1660	2.1805	2.1492		1.1002
H13	2.5441	3.3729	2.1156	2.1837	3.0865	2.5088	2.5343	2.1802	3.0843	2.5156	2.5103	1.1002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	106.115	H2	O1	O3	99.564
O3	C12	C4	103.958	O3	C12	C8	111.215
O3	C12	H13	108.999	C4	C12	C8	112.670
C4	C12	H13	110.109	H5	C4	H6	108.793
H5	C4	H7	108.780	H5	C4	C12	109.877
H6	C4	H7	109.175	H6	C4	C12	110.198
H7	C4	C12	109.985	C8	C12	H13	109.720
H9	C8	H10	108.838	H9	C8	H11	109.233
H9	C8	C12	109.728	H10	C8	H11	108.771
H10	C8	C12	110.935	H11	C8	C12	109.308

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

using model chemistry: B97D3/3-21G

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	-0.346
2	H	0.356
3	O	-0.283
4	C	-0.582
5	H	0.209
6	H	0.218
7	H	0.204
8	C	-0.586
9	H	0.196
10	H	0.191
11	H	0.209
12	C	0.003
13	H	0.211

	x	y	z	Total
	0.680	1.229	0.789	1.611
CHELPG
AIM
ESP

	x	y	z
x	7.402	-0.355	-0.235
y	-0.355	5.430	-0.025
z	-0.235	-0.025	5.199

<r²>	135.591
(<r²>)^1/2	11.644

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

using model chemistry: B97D3/3-21G

States and conformations

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