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	hartrees
Energy at 0K	-267.901281
Energy at 298.15K	-267.910936
Nuclear repulsion energy	196.850423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4120	3741	82.48
2	A	3276	2975	33.97
3	A	3274	2973	24.53
4	A	3266	2966	70.14
5	A	3252	2953	12.54
6	A	3202	2907	18.56
7	A	3188	2894	25.07
8	A	3180	2887	21.48
9	A	1612	1463	6.39
10	A	1591	1445	2.45
11	A	1585	1439	1.89
12	A	1580	1435	1.98
13	A	1547	1405	16.87
14	A	1529	1388	25.23
15	A	1524	1384	41.11
16	A	1486	1349	21.08
17	A	1467	1332	14.75
18	A	1290	1172	9.42
19	A	1281	1163	42.60
20	A	1238	1124	11.22
21	A	1167	1060	1.72
22	A	1025	930	10.07
23	A	1005	912	7.07
24	A	997	905	6.68
25	A	888	806	4.53
26	A	549	499	6.95
27	A	502	456	4.71
28	A	377	343	0.57
29	A	319	290	2.47
30	A	271	246	5.94
31	A	225	204	16.45
32	A	208	189	125.68
33	A	144	131	6.05

Atom	x (Å)	y (Å)	z (Å)
O1	-1.870	-0.182	-0.192
H2	-2.312	0.129	0.587
O3	-0.669	-0.662	0.319
C4	1.638	-0.788	0.030
H5	1.804	-0.782	1.109
H6	1.533	-1.823	-0.296
H7	2.514	-0.356	-0.456
C8	0.476	1.467	0.100
H9	0.643	1.542	1.178
H10	1.302	1.966	-0.412
H11	-0.443	1.996	-0.149
C12	0.396	0.010	-0.326
H13	0.218	-0.049	-1.403

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9481	1.3908	3.5674	3.9443	3.7793	4.3963	2.8830	3.3421	3.8375	2.6041	2.2782	2.4178
H2	0.9481		1.8429	4.0933	4.2483	4.4012	4.9620	3.1309	3.3290	4.1753	2.7422	2.8602	3.2239
O3	1.3908	1.8429		2.3288	2.5996	2.5640	3.2911	2.4272	2.7053	3.3653	2.7080	1.4148	2.0319
C4	3.5674	4.0933	2.3288		1.0921	1.0903	1.0914	2.5374	2.7814	2.8094	3.4803	1.5187	2.1485
H5	3.9443	4.2483	2.5996	1.0921		1.7698	1.7712	2.7996	2.5988	3.1807	3.7882	2.1614	3.0602
H6	3.7793	4.4012	2.5640	1.0903	1.7698		1.7725	3.4778	3.7798	3.7979	4.3021	2.1568	2.4702
H7	4.3963	4.9620	3.2911	1.0914	1.7712	1.7725		2.7906	3.1267	2.6202	3.7914	2.1541	2.5027
C8	2.8830	3.1309	2.4272	2.5374	2.7996	3.4778	2.7906		1.0931	1.0922	1.0898	1.5205	2.1500
H9	3.3421	3.3290	2.7053	2.7814	2.5988	3.7798	3.1267	1.0931		1.7720	1.7742	2.1616	3.0614
H10	3.8375	4.1753	3.3653	2.8094	3.1807	3.7979	2.6202	1.0922	1.7720		1.7650	2.1578	2.4931
H11	2.6041	2.7422	2.7080	3.4803	3.7882	4.3021	3.7914	1.0898	1.7742	1.7650		2.1633	2.4877
C12	2.2782	2.8602	1.4148	1.5187	2.1614	2.1568	2.1541	1.5205	2.1616	2.1578	2.1633		1.0927
H13	2.4178	3.2239	2.0319	2.1485	3.0602	2.4702	2.5027	2.1500	3.0614	2.4931	2.4877	1.0927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	108.584	H2	O1	O3	102.326
O3	C12	C4	105.043	O3	C12	C8	111.520
O3	C12	H13	107.566	C4	C12	C8	113.209
C4	C12	H13	109.640	H5	C4	H6	108.379
H5	C4	H7	108.425	H5	C4	C12	110.700
H6	C4	H7	108.669	H6	C4	C12	110.444
H7	C4	C12	110.159	C8	C12	H13	109.638
H9	C8	H10	108.366	H9	C8	H11	108.732
H9	C8	C12	110.537	H10	C8	H11	107.976
H10	C8	C12	110.283	H11	C8	C12	110.865

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

using model chemistry: HF/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	CHELPG
1	O	-0.171	-0.442
2	H	0.183	0.429
3	O	-0.315	-0.327
4	C	-0.016	-0.352
5	H	0.038	0.089
6	H	0.046	0.091
7	H	0.033	0.072
8	C	-0.023	-0.288
9	H	0.030	0.073
10	H	0.030	0.055
11	H	0.039	0.056
12	C	0.102	0.555
13	H	0.024	-0.011

	x	y	z	Total
	0.639	1.376	0.574	1.622
CHELPG
AIM
ESP

	x	y	z
x	7.103	-0.397	-0.014
y	-0.397	5.731	0.024
z	-0.014	0.024	5.374

<r²>	130.843
(<r²>)^1/2	11.439

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

using model chemistry: HF/cc-pVDZ

States and conformations

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