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	hartrees
Energy at 0K	-269.445355
Energy at 298.15K	-269.454558
HF Energy	-269.445355
Nuclear repulsion energy	193.590019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3674	3617	23.53
2	A	3072	3025	21.98
3	A	3065	3018	23.32
4	A	3062	3015	38.17
5	A	3049	3002	15.62
6	A	2991	2945	19.04
7	A	2981	2936	21.39
8	A	2961	2916	25.42
9	A	1484	1461	7.33
10	A	1466	1443	3.22
11	A	1457	1435	1.77
12	A	1450	1428	2.15
13	A	1382	1361	6.20
14	A	1366	1345	17.99
15	A	1347	1326	6.24
16	A	1329	1309	7.64
17	A	1300	1280	44.67
18	A	1168	1150	3.57
19	A	1138	1120	27.83
20	A	1107	1090	12.78
21	A	930	915	2.27
22	A	913	899	0.10
23	A	876	862	8.80
24	A	860	846	10.15
25	A	797	785	5.10
26	A	486	478	6.28
27	A	462	455	3.76
28	A	350	345	0.54
29	A	281	277	7.04
30	A	252	248	58.61
31	A	222	219	42.79
32	A	193	190	3.02
33	A	128	126	5.07

Atom	x (Å)	y (Å)	z (Å)
O1	-1.936	-0.182	-0.187
H2	-2.257	0.280	0.604
O3	-0.658	-0.704	0.319
C4	1.662	-0.779	0.030
H5	1.827	-0.763	1.112
H6	1.576	-1.818	-0.297
H7	2.532	-0.328	-0.457
C8	0.481	1.472	0.102
H9	0.653	1.540	1.182
H10	1.304	1.980	-0.411
H11	-0.444	1.999	-0.145
C12	0.411	0.014	-0.336
H13	0.237	-0.046	-1.420

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9709	1.4709	3.6536	4.0233	3.8763	4.4784	2.9430	3.3978	3.9017	2.6423	2.3597	2.5016
H2	0.9709		1.8993	4.0999	4.2457	4.4619	4.9426	3.0281	3.2238	4.0746	2.6078	2.8413	3.2280
O3	1.4709	1.8993		2.3387	2.6087	2.5714	3.3039	2.4651	2.7380	3.4037	2.7502	1.4442	2.0631
C4	3.6536	4.0999	2.3387		1.0947	1.0929	1.0941	2.5429	2.7785	2.8172	3.4903	1.5256	2.1611
H5	4.0233	4.2457	2.6087	1.0947		1.7784	1.7742	2.7973	2.5852	3.1809	3.7901	2.1693	3.0745
H6	3.8763	4.4619	2.5714	1.0929	1.7784		1.7772	3.4906	3.7835	3.8101	4.3214	2.1714	2.4892
H7	4.4784	4.9426	3.3039	1.0941	1.7742	1.7772		2.7856	3.1152	2.6154	3.7907	2.1517	2.5047
C8	2.9430	3.0281	2.4651	2.5429	2.7973	3.4906	2.7856		1.0956	1.0951	1.0931	1.5245	2.1631
H9	3.3978	3.2238	2.7380	2.7785	2.5852	3.7835	3.1152	1.0956		1.7763	1.7825	2.1664	3.0751
H10	3.9017	4.0746	3.4037	2.8172	3.1809	3.8101	2.6154	1.0951	1.7763		1.7685	2.1614	2.5022
H11	2.6423	2.6078	2.7502	3.4903	3.7901	4.3214	3.7907	1.0931	1.7825	1.7685		2.1699	2.5035
C12	2.3597	2.8413	1.4442	1.5256	2.1693	2.1714	2.1517	1.5245	2.1664	2.1614	2.1699		1.0989
H13	2.5016	3.2280	2.0631	2.1611	3.0745	2.4892	2.5047	2.1631	3.0751	2.5022	2.5035	1.0989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	108.090	H2	O1	O3	100.106
O3	C12	C4	103.872	O3	C12	C8	112.246
O3	C12	H13	107.670	C4	C12	C8	112.962
C4	C12	H13	109.794	H5	C4	H6	108.773
H5	C4	H7	108.306	H5	C4	C12	110.691
H6	C4	H7	108.703	H6	C4	C12	110.964
H7	C4	C12	109.339	C8	C12	H13	110.024
H9	C8	H10	108.357	H9	C8	H11	109.060
H9	C8	C12	110.483	H10	C8	H11	107.839
H10	C8	C12	110.114	H11	C8	C12	110.909

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

using model chemistry: B97D3/aug-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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Number	Element	Mulliken
1	O	-0.318
2	H	0.175
3	O	-0.442
4	C	-0.553
5	H	0.143
6	H	0.112
7	H	0.155
8	C	-0.631
9	H	0.157
10	H	0.117
11	H	0.144
12	C	0.789
13	H	0.151

	x	y	z	Total
	1.060	1.465	0.446	1.862
CHELPG
AIM
ESP

	x	y	z
x	9.378	-0.323	-0.034
y	-0.323	7.897	0.009
z	-0.034	0.009	7.023

<r²>	134.427
(<r²>)^1/2	11.594

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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