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	hartrees
Energy at 0K	-264.519736
Energy at 298.15K	-264.528795
Nuclear repulsion energy	194.366765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4156	3393	16.10
2	A	3762	3072	0.39
3	A	3761	3071	0.30
4	A	3760	3070	0.67
5	A	3758	3068	0.35
6	A	3607	2945	4.91
7	A	3574	2919	0.47
8	A	3573	2917	0.49
9	A	1836	1499	2.11
10	A	1824	1490	0.39
11	A	1823	1488	1.50
12	A	1818	1485	0.49
13	A	1734	1416	0.15
14	A	1727	1410	3.79
15	A	1699	1387	14.40
16	A	1634	1334	32.79
17	A	1619	1322	23.34
18	A	1499	1224	0.62
19	A	1411	1152	7.45
20	A	1391	1136	9.60
21	A	1332	1088	8.09
22	A	1139	930	0.83
23	A	1131	924	0.10
24	A	1105	902	0.76
25	A	974	795	0.01
26	A	572	467	2.98
27	A	507	414	1.80
28	A	375	306	0.22
29	A	306	250	1.42
30	A	232	189	0.28
31	A	201	164	0.14
32	A	126	103	9.17
33	A	67	55	76.76

Atom	x (Å)	y (Å)	z (Å)
O1	-1.873	-0.144	-0.209
H2	-2.420	-0.037	0.621
O3	-0.700	-0.693	0.324
C4	1.673	-0.789	0.028
H5	1.838	-0.775	1.101
H6	1.578	-1.820	-0.296
H7	2.535	-0.347	-0.462
C8	0.481	1.483	0.115
H9	0.642	1.550	1.187
H10	1.305	1.975	-0.392
H11	-0.439	2.003	-0.134
C12	0.396	0.003	-0.331
H13	0.241	-0.033	-1.416

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		1.0003	1.4006	3.6123	3.9856	3.8372	4.4201	2.8796	3.3380	3.8237	2.5831	2.2770	2.4367
H2	1.0003		1.8651	4.2040	4.3480	4.4727	5.0817	3.3135	3.4946	4.3528	2.9420	2.9730	3.3514
O3	1.4006	1.8651		2.3933	2.6552	2.6157	3.3468	2.4840	2.7520	3.4126	2.7467	1.4535	2.0850
C4	3.6123	4.2040	2.3933		1.0857	1.0856	1.0854	2.5672	2.8062	2.8196	3.5045	1.5450	2.1702
H5	3.9856	4.3480	2.6552	1.0857		1.7641	1.7645	2.8132	2.6160	3.1746	3.7984	2.1759	3.0723
H6	3.8372	4.4727	2.6157	1.0856	1.7641		1.7652	3.5049	3.7989	3.8063	4.3256	2.1729	2.4973
H7	4.4201	5.0817	3.3468	1.0854	1.7645	1.7652		2.8110	3.1462	2.6286	3.8045	2.1715	2.5047
C8	2.8796	3.3135	2.4840	2.5672	2.8132	3.5049	2.8110		1.0856	1.0854	1.0853	1.5481	2.1681
H9	3.3380	3.4946	2.7520	2.8062	2.6160	3.7989	3.1462	1.0856		1.7640	1.7654	2.1808	3.0726
H10	3.8237	4.3528	3.4126	2.8196	3.1746	3.8063	2.6286	1.0854	1.7640		1.7628	2.1722	2.4926
H11	2.5831	2.9420	2.7467	3.5045	3.7984	4.3256	3.8045	1.0853	1.7654	1.7628		2.1764	2.5006
C12	2.2770	2.9730	1.4535	1.5450	2.1759	2.1729	2.1715	1.5481	2.1808	2.1722	2.1764		1.0972
H13	2.4367	3.3514	2.0850	2.1702	3.0723	2.4973	2.5047	2.1681	3.0726	2.4926	2.5006	1.0972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.828	H2	O1	O3	100.623
O3	C12	C4	105.873	O3	C12	C8	111.657
O3	C12	H13	108.852	C4	C12	C8	112.196
C4	C12	H13	109.273	H5	C4	H6	108.673
H5	C4	H7	108.723	H5	C4	C12	110.392
H6	C4	H7	108.793	H6	C4	C12	110.158
H7	C4	C12	110.058	C8	C12	H13	108.900
H9	C8	H10	108.687	H9	C8	H11	108.816
H9	C8	C12	110.560	H10	C8	H11	108.600
H10	C8	C12	109.896	H11	C8	C12	110.235

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

using model chemistry: HF/STO-3G

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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Number	Element	Mulliken
1	O	-0.195
2	H	0.186
3	O	-0.160
4	C	-0.185
5	H	0.066
6	H	0.070
7	H	0.065
8	C	-0.191
9	H	0.062
10	H	0.064
11	H	0.069
12	C	0.087
13	H	0.061

	x	y	z	Total
	0.507	0.854	0.522	1.122
CHELPG
AIM
ESP

	x	y	z
x	4.352	-0.217	-0.296
y	-0.217	2.690	-0.044
z	-0.296	-0.044	2.776

<r²>	132.206
(<r²>)^1/2	11.498

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

using model chemistry: HF/STO-3G

States and conformations

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