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	hartrees
Energy at 0K	-267.827023
Energy at 298.15K	-267.836317
Nuclear repulsion energy	194.069084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4034	3630	68.42
2	A	3321	2989	41.25
3	A	3309	2978	77.00
4	A	3303	2972	75.33
5	A	3290	2960	16.85
6	A	3270	2943	4.83
7	A	3214	2892	37.06
8	A	3208	2887	30.66
9	A	1659	1493	15.62
10	A	1642	1477	3.10
11	A	1639	1475	5.93
12	A	1629	1466	3.87
13	A	1577	1419	14.24
14	A	1563	1406	17.79
15	A	1525	1373	15.45
16	A	1513	1362	7.77
17	A	1467	1320	82.53
18	A	1327	1194	16.59
19	A	1271	1144	34.62
20	A	1259	1133	22.13
21	A	1122	1009	5.68
22	A	1052	947	1.38
23	A	1044	939	1.56
24	A	987	888	19.42
25	A	860	774	17.30
26	A	523	471	11.44
27	A	489	440	9.27
28	A	374	337	1.26
29	A	300	270	5.77
30	A	245	220	0.66
31	A	205	185	0.67
32	A	137	123	48.15
33	A	84	76	181.75

Atom	x (Å)	y (Å)	z (Å)
O1	-1.910	-0.038	-0.151
H2	-2.580	-0.653	0.145
O3	-0.692	-0.641	0.341
C4	1.636	-0.843	0.007
H5	1.808	-0.850	1.076
H6	1.493	-1.863	-0.324
H7	2.517	-0.441	-0.481
C8	0.547	1.464	0.122
H9	0.744	1.510	1.187
H10	1.366	1.945	-0.402
H11	-0.362	2.013	-0.083
C12	0.420	0.013	-0.335
H13	0.210	-0.030	-1.395

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9564	1.4459	3.6394	3.9990	3.8652	4.4574	2.8928	3.3512	3.8380	2.5709	2.3374	2.4578
H2	0.9564		1.8988	4.2228	4.4906	4.2750	5.1398	3.7764	4.1003	4.7564	3.4757	3.1102	3.2472
O3	1.4459	1.8988		2.3600	2.6142	2.5899	3.3181	2.4527	2.7211	3.3878	2.7083	1.4561	2.0495
C4	3.6394	4.2228	2.3600		1.0832	1.0825	1.0839	2.5540	2.7791	2.8308	3.4862	1.5259	2.1586
H5	3.9990	4.4906	2.6142	1.0832		1.7568	1.7587	2.8036	2.5916	3.1931	3.7752	2.1599	3.0554
H6	3.8652	4.2750	2.5899	1.0825	1.7568		1.7595	3.4884	3.7713	3.8117	4.3039	2.1617	2.4806
H7	4.4574	5.1398	3.3181	1.0839	1.7587	1.7595		2.8065	3.1194	2.6508	3.8036	2.1508	2.5157
C8	2.8928	3.7764	2.4527	2.5540	2.8036	3.4884	2.8065		1.0838	1.0849	1.0809	1.5269	2.1565
H9	3.3512	4.1003	2.7211	2.7791	2.5916	3.7713	3.1194	1.0838		1.7606	1.7575	2.1590	3.0538
H10	3.8380	4.7564	3.3878	2.8308	3.1931	3.8117	2.6508	1.0849	1.7606		1.7581	2.1527	2.4957
H11	2.5709	3.4757	2.7083	3.4862	3.7752	4.3039	3.8036	1.0809	1.7575	1.7581		2.1618	2.4946
C12	2.3374	3.1102	1.4561	1.5259	2.1599	2.1617	2.1508	1.5269	2.1590	2.1527	2.1618		1.0818
H13	2.4578	3.2472	2.0495	2.1586	3.0554	2.4806	2.5157	2.1565	3.0538	2.4957	2.4946	1.0818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.308	H2	O1	O3	102.533
O3	C12	C4	104.611	O3	C12	C8	110.596
O3	C12	H13	106.788	C4	C12	C8	113.563
C4	C12	H13	110.584	H5	C4	H6	108.426
H5	C4	H7	108.489	H5	C4	C12	110.604
H6	C4	H7	108.623	H6	C4	C12	110.794
H7	C4	C12	109.842	C8	C12	H13	110.353
H9	C8	H10	108.554	H9	C8	H11	108.565
H9	C8	C12	110.432	H10	C8	H11	108.541
H10	C8	C12	109.862	H11	C8	C12	110.828

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

using model chemistry: HF/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	-0.444
2	H	0.416
3	O	-0.331
4	C	-0.564
5	H	0.186
6	H	0.197
7	H	0.167
8	C	-0.549
9	H	0.176
10	H	0.160
11	H	0.217
12	C	0.196
13	H	0.173

	x	y	z	Total
	0.617	-0.283	-0.426	0.802
CHELPG
AIM
ESP

	x	y	z
x	7.365	-0.159	0.148
y	-0.159	5.369	-0.255
z	0.148	-0.255	4.742

<r²>	134.233
(<r²>)^1/2	11.586

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

using model chemistry: HF/LANL2DZ

States and conformations

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