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	hartrees
Energy at 0K	-266.647392
Energy at 298.15K	-266.656752
Nuclear repulsion energy	194.144278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3323	3263	8.41
2	A	3093	3037	6.29
3	A	3091	3035	6.20
4	A	3082	3026	16.57
5	A	3076	3020	6.00
6	A	2997	2943	6.58
7	A	2989	2935	12.78
8	A	2969	2915	17.96
9	A	1518	1490	14.58
10	A	1492	1465	1.58
11	A	1482	1455	11.26
12	A	1470	1444	5.19
13	A	1388	1363	24.33
14	A	1368	1343	3.26
15	A	1360	1335	57.38
16	A	1308	1284	1.21
17	A	1246	1224	68.37
18	A	1194	1173	19.73
19	A	1159	1138	17.76
20	A	1132	1112	13.23
21	A	974	957	5.95
22	A	960	943	0.63
23	A	935	918	4.65
24	A	900	884	1.30
25	A	824	810	1.21
26	A	481	473	7.12
27	A	447	439	2.84
28	A	346	340	5.79
29	A	303	297	40.31
30	A	289	284	12.74
31	A	237	233	93.49
32	A	208	204	1.47
33	A	153	150	8.93

Atom	x (Å)	y (Å)	z (Å)
O1	-1.889	-0.191	-0.189
H2	-2.274	0.008	0.725
O3	-0.584	-0.793	0.284
C4	1.718	-0.653	0.043
H5	1.813	-0.617	1.142
H6	1.713	-1.707	-0.279
H7	2.581	-0.136	-0.409
C8	0.322	1.451	0.122
H9	0.553	1.491	1.202
H10	1.006	2.124	-0.421
H11	-0.723	1.766	-0.045
C12	0.432	0.028	-0.366
H13	0.287	-0.019	-1.464

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		1.0124	1.5128	3.6434	3.9573	3.9090	4.4758	2.7710	3.2747	3.7135	2.2822	2.3378	2.5276
H2	1.0124		1.9213	4.1033	4.1556	4.4551	4.9880	3.0303	3.2271	4.0678	2.4673	2.9178	3.3695
O3	1.5128	1.9213		2.3189	2.5525	2.5360	3.3063	2.4252	2.7108	3.3959	2.5832	1.4594	2.1009
C4	3.6434	4.1033	2.3189		1.1043	1.1027	1.1028	2.5263	2.7011	2.9037	3.4371	1.5114	2.1720
H5	3.9573	4.1556	2.5525	1.1043		1.7946	1.7961	2.7463	2.4563	3.2567	3.6765	2.1445	3.0786
H6	3.9090	4.4551	2.5360	1.1027	1.7946		1.7999	3.4746	3.7105	3.8985	4.2486	2.1591	2.5071
H7	4.4758	4.9880	3.3063	1.1028	1.7961	1.7999		2.8120	3.0587	2.7550	3.8298	2.1561	2.5279
C8	2.7710	3.0303	2.4252	2.5263	2.7463	3.4746	2.8120		1.1052	1.1025	1.1034	1.5080	2.1628
H9	3.2747	3.2271	2.7108	2.7011	2.4563	3.7105	3.0587	1.1052		1.7999	1.8046	2.1473	3.0752
H10	3.7135	4.0678	3.3959	2.9037	3.2567	3.8985	2.7550	1.1025	1.7999		1.8051	2.1732	2.4894
H11	2.2822	2.4673	2.5832	3.4371	3.6765	4.2486	3.8298	1.1034	1.8046	1.8051		2.1106	2.4941
C12	2.3378	2.9178	1.4594	1.5114	2.1445	2.1591	2.1561	1.5080	2.1473	2.1732	2.1106		1.1085
H13	2.5276	3.3695	2.1009	2.1720	3.0786	2.5071	2.5279	2.1628	3.0752	2.4894	2.4941	1.1085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	103.716	H2	O1	O3	97.084
O3	C12	C4	102.608	O3	C12	C8	109.616
O3	C12	H13	109.035	C4	C12	C8	113.583
C4	C12	H13	111.068	H5	C4	H6	108.809
H5	C4	H7	108.927	H5	C4	C12	109.149
H6	C4	H7	109.391	H6	C4	C12	110.390
H7	C4	C12	110.143	C8	C12	H13	110.578
H9	C8	H10	109.237	H9	C8	H11	109.581
H9	C8	C12	109.548	H10	C8	H11	109.832
H10	C8	C12	111.776	H11	C8	C12	106.825

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

using model chemistry: LSDA/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	-0.338
2	H	0.367
3	O	-0.264
4	C	-0.633
5	H	0.224
6	H	0.235
7	H	0.223
8	C	-0.631
9	H	0.208
10	H	0.209
11	H	0.217
12	C	-0.037
13	H	0.222

	x	y	z	Total
	0.508	1.125	0.923	1.541
CHELPG
AIM
ESP

	x	y	z
x	7.193	-0.301	-0.272
y	-0.301	5.435	-0.026
z	-0.272	-0.026	5.264

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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