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	hartrees
Energy at 0K	-265.926412
Energy at 298.15K	-265.935385
Nuclear repulsion energy	191.663759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3202	38.69
2	A	3518	3106	0.29
3	A	3516	3105	0.73
4	A	3516	3105	0.07
5	A	3513	3102	0.28
6	A	3341	2950	0.40
7	A	3338	2948	0.77
8	A	3326	2937	7.05
9	A	1686	1489	5.75
10	A	1680	1483	1.38
11	A	1673	1477	0.74
12	A	1668	1473	2.12
13	A	1567	1384	2.43
14	A	1554	1372	4.62
15	A	1483	1310	8.25
16	A	1467	1295	14.72
17	A	1434	1266	25.45
18	A	1282	1132	10.59
19	A	1270	1121	8.79
20	A	1226	1083	2.01
21	A	1209	1068	7.89
22	A	1035	914	0.55
23	A	1010	892	1.54
24	A	999	882	0.41
25	A	888	784	0.90
26	A	509	449	1.36
27	A	461	407	0.83
28	A	355	314	0.65
29	A	289	255	4.95
30	A	253	223	34.14
31	A	212	187	25.88
32	A	183	161	0.35
33	A	127	112	3.24

Atom	x (Å)	y (Å)	z (Å)
O1	-1.910	-0.173	-0.207
H2	-2.292	0.226	0.669
O3	-0.686	-0.754	0.322
C4	1.708	-0.752	0.032
H5	1.865	-0.733	1.118
H6	1.646	-1.797	-0.297
H7	2.569	-0.279	-0.456
C8	0.445	1.491	0.112
H9	0.616	1.566	1.194
H10	1.253	2.021	-0.409
H11	-0.507	1.981	-0.134
C12	0.407	0.004	-0.338
H13	0.261	-0.030	-1.440

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		1.0361	1.4542	3.6713	4.0401	3.9102	4.4873	2.9012	3.3710	3.8550	2.5719	2.3277	2.5007
H2	1.0361		1.9125	4.1663	4.2899	4.5313	5.0153	3.0665	3.2441	4.1176	2.6294	2.8897	3.3217
O3	1.4542	1.9125		2.4116	2.6731	2.6290	3.3812	2.5231	2.7991	3.4639	2.7786	1.4858	2.1280
C4	3.6713	4.1663	2.4116		1.0978	1.0978	1.0977	2.5755	2.8130	2.8443	3.5211	1.5490	2.1865
H5	4.0401	4.2899	2.6731	1.0978		1.7842	1.7837	2.8249	2.6177	3.2082	3.8158	2.1889	3.1007
H6	3.9102	4.5313	2.6290	1.0978	1.7842		1.7847	3.5251	3.8201	3.8403	4.3515	2.1867	2.5196
H7	4.4873	5.0153	3.3812	1.0977	1.7837	1.7847		2.8229	3.1528	2.6500	3.8302	2.1836	2.5215
C8	2.9012	3.0665	2.5231	2.5755	2.8249	3.5251	2.8229		1.0978	1.0977	1.0978	1.5543	2.1812
H9	3.3710	3.2441	2.7991	2.8130	2.6177	3.8201	3.1528	1.0978		1.7837	1.7872	2.1974	3.0999
H10	3.8550	4.1176	3.4639	2.8443	3.2082	3.8403	2.6500	1.0977	1.7837		1.7817	2.1883	2.5012
H11	2.5719	2.6294	2.7786	3.5211	3.8158	4.3515	3.8302	1.0978	1.7872	1.7817		2.1874	2.5179
C12	2.3277	2.8897	1.4858	1.5490	2.1889	2.1867	2.1836	1.5543	2.1974	2.1883	2.1874		1.1120
H13	2.5007	3.3217	2.1280	2.1865	3.1007	2.5196	2.5215	2.1812	3.0999	2.5012	2.5179	1.1120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	104.685	H2	O1	O3	98.962
O3	C12	C4	105.221	O3	C12	C8	112.164
O3	C12	H13	109.151	C4	C12	C8	112.178
C4	C12	H13	109.408	H5	C4	H6	108.700
H5	C4	H7	108.664	H5	C4	C12	110.419
H6	C4	H7	108.759	H6	C4	C12	110.243
H7	C4	C12	110.011	C8	C12	H13	108.638
H9	C8	H10	108.668	H9	C8	H11	108.974
H9	C8	C12	110.721	H10	C8	H11	108.487
H10	C8	C12	110.009	H11	C8	C12	109.933

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

using model chemistry: B1B95/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	-0.173
2	H	0.173
3	O	-0.127
4	C	-0.233
5	H	0.082
6	H	0.087
7	H	0.082
8	C	-0.239
9	H	0.078
10	H	0.081
11	H	0.081
12	C	0.031
13	H	0.077

	x	y	z	Total
	0.625	1.143	0.517	1.401
CHELPG
AIM
ESP

	x	y	z
x	4.360	-0.293	-0.259
y	-0.293	2.912	0.050
z	-0.259	0.050	2.876

<r²>	134.202
(<r²>)^1/2	11.585

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

using model chemistry: B1B95/STO-3G

States and conformations

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