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	hartrees
Energy at 0K	-269.520967
Energy at 298.15K	-269.530222
HF Energy	-269.520967
Nuclear repulsion energy	194.568952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3602	25.05
2	A	3129	3019	21.94
3	A	3122	3013	21.91
4	A	3119	3010	39.65
5	A	3108	2999	16.56
6	A	3043	2936	16.74
7	A	3034	2928	19.40
8	A	3016	2911	26.72
9	A	1525	1472	4.74
10	A	1505	1452	1.87
11	A	1498	1446	1.86
12	A	1491	1439	1.49
13	A	1413	1363	3.92
14	A	1399	1350	18.55
15	A	1377	1329	2.32
16	A	1369	1321	23.18
17	A	1336	1289	40.83
18	A	1194	1152	3.85
19	A	1172	1131	28.75
20	A	1136	1096	10.60
21	A	946	913	2.58
22	A	944	911	2.12
23	A	917	885	1.77
24	A	900	869	9.97
25	A	817	789	3.03
26	A	490	473	5.36
27	A	452	436	4.05
28	A	334	323	0.47
29	A	279	269	16.37
30	A	268	259	67.22
31	A	226	218	30.53
32	A	194	187	1.31
33	A	135	130	4.88

Atom	x (Å)	y (Å)	z (Å)
O1	-1.898	-0.211	-0.185
H2	-2.211	0.255	0.606
O3	-0.633	-0.728	0.315
C4	1.680	-0.736	0.032
H5	1.841	-0.712	1.115
H6	1.620	-1.779	-0.288
H7	2.540	-0.266	-0.455
C8	0.412	1.476	0.103
H9	0.598	1.551	1.180
H10	1.194	2.033	-0.424
H11	-0.550	1.943	-0.125
C12	0.405	0.015	-0.339
H13	0.234	-0.047	-1.422

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9700	1.4550	3.6224	3.9894	3.8528	4.4460	2.8741	3.3461	3.8275	2.5413	2.3183	2.4694
H2	0.9700		1.8814	4.0557	4.1961	4.4285	4.8956	2.9365	3.1466	3.9771	2.4786	2.7912	3.1905
O3	1.4550	1.8814		2.3304	2.5998	2.5585	3.2977	2.4485	2.7312	3.3924	2.7086	1.4343	2.0574
C4	3.6224	4.0557	2.3304		1.0948	1.0931	1.0940	2.5503	2.7782	2.8474	3.4891	1.5257	2.1632
H5	3.9894	4.1961	2.5998	1.0948		1.7767	1.7751	2.8020	2.5825	3.2118	3.7815	2.1686	3.0754
H6	3.8528	4.4285	2.5585	1.0931	1.7767		1.7781	3.4939	3.7804	3.8378	4.3117	2.1676	2.4911
H7	4.4460	4.8956	3.2977	1.0940	1.7751	1.7781		2.8063	3.1220	2.6641	3.8130	2.1569	2.5104
C8	2.8741	2.9365	2.4485	2.5503	2.8020	3.4939	2.8063		1.0957	1.0951	1.0933	1.5261	2.1623
H9	3.3461	3.1466	2.7312	2.7782	2.5825	3.7804	3.1220	1.0957		1.7771	1.7815	2.1688	3.0752
H10	3.8275	3.9771	3.3924	2.8474	3.2118	3.8378	2.6641	1.0951	1.7771		1.7721	2.1684	2.4991
H11	2.5413	2.4786	2.7086	3.4891	3.7815	4.3117	3.8130	1.0933	1.7815	1.7721		2.1621	2.5016
C12	2.3183	2.7912	1.4343	1.5257	2.1686	2.1676	2.1569	1.5261	2.1688	2.1684	2.1621		1.0982
H13	2.4694	3.1905	2.0574	2.1632	3.0754	2.4911	2.5104	2.1623	3.0752	2.4991	2.5016	1.0982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	106.711	H2	O1	O3	99.821
O3	C12	C4	103.828	O3	C12	C8	111.564
O3	C12	H13	107.923	C4	C12	C8	113.376
C4	C12	H13	109.992	H5	C4	H6	108.598
H5	C4	H7	108.387	H5	C4	C12	110.624
H6	C4	H7	108.783	H6	C4	C12	110.645
H7	C4	C12	109.747	C8	C12	H13	109.895
H9	C8	H10	108.411	H9	C8	H11	108.942
H9	C8	C12	110.553	H10	C8	H11	108.146
H10	C8	C12	110.556	H11	C8	C12	110.168

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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