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	hartrees
Energy at 0K	-269.470161
Energy at 298.15K	-269.479115
Nuclear repulsion energy	191.084146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3494	17.97
2	A	3163	3040	27.39
3	A	3153	3031	42.52
4	A	3148	3026	51.21
5	A	3136	3014	18.02
6	A	3066	2947	28.74
7	A	3053	2935	22.47
8	A	3048	2930	19.79
9	A	1533	1474	17.77
10	A	1515	1457	2.55
11	A	1511	1452	9.68
12	A	1500	1442	5.12
13	A	1440	1384	17.72
14	A	1425	1370	27.48
15	A	1387	1333	13.37
16	A	1364	1311	1.82
17	A	1303	1252	67.85
18	A	1211	1164	18.67
19	A	1171	1126	24.95
20	A	1150	1105	24.97
21	A	968	930	0.63
22	A	958	921	1.40
23	A	929	893	6.34
24	A	890	855	5.53
25	A	791	760	7.24
26	A	479	460	7.89
27	A	449	432	8.72
28	A	344	331	1.55
29	A	272	261	5.99
30	A	219	211	1.07
31	A	179	172	0.30
32	A	136	131	78.28
33	A	112	107	100.03

Atom	x (Å)	y (Å)	z (Å)
O1	1.950	-0.017	0.123
H2	2.564	-0.788	0.066
O3	0.672	-0.687	-0.351
C4	-1.666	-0.825	-0.001
H5	-1.833	-0.841	-1.085
H6	-1.549	-1.856	0.350
H7	-2.550	-0.389	0.479
C8	-0.527	1.476	-0.123
H9	-0.758	1.523	-1.194
H10	-1.321	1.996	0.430
H11	0.419	1.997	0.053
C12	-0.429	0.018	0.342
H13	-0.217	-0.028	1.419

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9867	1.5190	3.7071	4.0556	3.9595	4.5300	2.9033	3.3826	3.8537	2.5309	2.3896	2.5253
H2	0.9867		1.9400	4.2303	4.5449	4.2589	5.1465	3.8363	4.2381	4.7935	3.5148	3.1118	3.1847
O3	1.5190	1.9400		2.3678	2.6143	2.6062	3.3411	2.4836	2.7635	3.4323	2.7254	1.4795	2.0879
C4	3.7071	4.2303	2.3678		1.0965	1.0958	1.0971	2.5697	2.7854	2.8744	3.5086	1.5351	2.1798
H5	4.0556	4.5449	2.6143	1.0965		1.7805	1.7794	2.8279	2.5990	3.2566	3.7969	2.1776	3.0890
H6	3.9595	4.2589	2.6062	1.0958	1.7805		1.7810	3.5170	3.7984	3.8597	4.3366	2.1831	2.5018
H7	4.5300	5.1465	3.3411	1.0971	1.7794	1.7810		2.8165	3.1094	2.6836	3.8331	2.1644	2.5415
C8	2.9033	3.8363	2.4836	2.5697	2.8279	3.5170	2.8165		1.0970	1.0982	1.0946	1.5334	2.1764
H9	3.3826	4.2381	2.7635	2.7854	2.5990	3.7984	3.1094	1.0970		1.7830	1.7789	2.1753	3.0868
H10	3.8537	4.7935	3.4323	2.8744	3.2566	3.8597	2.6836	1.0982	1.7830		1.7809	2.1720	2.5092
H11	2.5309	3.5148	2.7254	3.5086	3.7969	4.3366	3.8331	1.0946	1.7789	1.7809		2.1723	2.5244
C12	2.3896	3.1118	1.4795	1.5351	2.1776	2.1831	2.1644	1.5334	2.1753	2.1720	2.1723		1.0994
H13	2.5253	3.1847	2.0879	2.1798	3.0890	2.5018	2.5415	2.1764	3.0868	2.5092	2.5244	1.0994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.670	H2	O1	O3	99.271
O3	C12	C4	103.506	O3	C12	C8	111.025
O3	C12	H13	107.199	C4	C12	C8	113.742
C4	C12	H13	110.571	H5	C4	H6	108.619
H5	C4	H7	108.417	H5	C4	C12	110.574
H6	C4	H7	108.618	H6	C4	C12	111.051
H7	C4	C12	109.499	C8	C12	H13	110.421
H9	C8	H10	108.628	H9	C8	H11	108.525
H9	C8	C12	110.480	H10	C8	H11	108.616
H10	C8	C12	110.147	H11	C8	C12	110.390

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

using model chemistry: B3LYP/LANL2DZ

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	-0.385
2	H	0.367
3	O	-0.241
4	C	-0.647
5	H	0.214
6	H	0.219
7	H	0.195
8	C	-0.629
9	H	0.202
10	H	0.183
11	H	0.240
12	C	0.094
13	H	0.188

	x	y	z	Total
	-0.704	-0.493	0.864	1.219
CHELPG
AIM
ESP

	x	y	z
x	7.813	0.038	0.162
y	0.038	5.896	0.184
z	0.162	0.184	4.879

<r²>	136.680
(<r²>)^1/2	11.691

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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