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	hartrees
Energy at 0K	-269.429049
Energy at 298.15K	-269.438352
Nuclear repulsion energy	194.857977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3649	33.85
2	A	3146	3034	17.94
3	A	3140	3029	18.33
4	A	3135	3024	33.57
5	A	3123	3013	13.42
6	A	3051	2943	16.10
7	A	3043	2935	20.07
8	A	3037	2929	19.45
9	A	1485	1432	7.77
10	A	1465	1413	3.71
11	A	1457	1405	1.57
12	A	1451	1400	1.79
13	A	1392	1343	0.78
14	A	1387	1338	29.16
15	A	1374	1325	39.01
16	A	1352	1304	10.17
17	A	1326	1279	18.27
18	A	1182	1140	3.26
19	A	1171	1130	28.05
20	A	1136	1096	17.01
21	A	971	937	3.48
22	A	943	910	3.60
23	A	919	886	2.92
24	A	910	878	6.97
25	A	828	798	3.57
26	A	504	486	5.40
27	A	466	450	4.42
28	A	352	340	0.53
29	A	286	276	4.79
30	A	257	247	60.49
31	A	223	215	52.78
32	A	191	185	3.76
33	A	130	125	5.07

Atom	x (Å)	y (Å)	z (Å)
O1	-1.904	-0.189	-0.189
H2	-2.262	0.250	0.596
O3	-0.659	-0.695	0.319
C4	1.653	-0.776	0.030
H5	1.823	-0.763	1.116
H6	1.562	-1.818	-0.298
H7	2.527	-0.329	-0.461
C8	0.468	1.470	0.101
H9	0.641	1.546	1.185
H10	1.291	1.983	-0.416
H11	-0.462	1.994	-0.151
C12	0.405	0.014	-0.331
H13	0.226	-0.047	-1.417

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9681	1.4374	3.6120	3.9903	3.8321	4.4423	2.9097	3.3726	3.8702	2.6165	2.3225	2.4633
H2	0.9681		1.8815	4.0864	4.2403	4.4388	4.9386	3.0312	3.2328	4.0807	2.6151	2.8333	3.2145
O3	1.4374	1.8815		2.3311	2.6071	2.5645	3.3007	2.4509	2.7315	3.3934	2.7368	1.4341	2.0537
C4	3.6120	4.0864	2.3311		1.0987	1.0969	1.0980	2.5403	2.7838	2.8181	3.4895	1.5203	2.1588
H5	3.9903	4.2403	2.6071	1.0987		1.7837	1.7805	2.8019	2.5951	3.1891	3.7978	2.1692	3.0781
H6	3.8321	4.4388	2.5645	1.0969	1.7837		1.7823	3.4889	3.7908	3.8130	4.3189	2.1674	2.4846
H7	4.4423	4.9386	3.3007	1.0980	1.7805	1.7823		2.7916	3.1279	2.6222	3.7984	2.1538	2.5076
C8	2.9097	3.0312	2.4509	2.5403	2.8019	3.4889	2.7916		1.0995	1.0989	1.0969	1.5205	2.1602
H9	3.3726	3.2328	2.7315	2.7838	2.5951	3.7908	3.1279	1.0995		1.7823	1.7886	2.1680	3.0788
H10	3.8702	4.0807	3.3934	2.8181	3.1891	3.8130	2.6222	1.0989	1.7823		1.7729	2.1611	2.5014
H11	2.6165	2.6151	2.7368	3.4895	3.7978	4.3189	3.7984	1.0969	1.7886	1.7729		2.1690	2.4986
C12	2.3225	2.8333	1.4341	1.5203	2.1692	2.1674	2.1538	1.5205	2.1680	2.1611	2.1690		1.1025
H13	2.4633	3.2145	2.0537	2.1588	3.0781	2.4846	2.5076	2.1602	3.0788	2.5014	2.4986	1.1025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.961	H2	O1	O3	101.121
O3	C12	C4	104.155	O3	C12	C8	112.063
O3	C12	H13	107.399	C4	C12	C8	113.319
C4	C12	H13	109.764	H5	C4	H6	108.654
H5	C4	H7	108.297	H5	C4	C12	110.813
H6	C4	H7	108.586	H6	C4	C12	110.778
H7	C4	C12	109.645	C8	C12	H13	109.861
H9	C8	H10	108.329	H9	C8	H11	109.049
H9	C8	C12	110.653	H10	C8	H11	107.691
H10	C8	C12	110.141	H11	C8	C12	110.890

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.237
2	H	0.167
3	O	-0.479
4	C	0.479
5	H	-0.097
6	H	-0.147
7	H	-0.089
8	C	0.476
9	H	-0.068
10	H	-0.121
11	H	-0.193
12	C	0.671
13	H	-0.361

	x	y	z	Total
	0.953	1.482	0.470	1.824
CHELPG
AIM
ESP

	x	y	z
x	8.865	-0.320	-0.010
y	-0.320	7.538	0.022
z	-0.010	0.022	6.752

<r²>	132.787
(<r²>)^1/2	11.523

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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