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	hartrees
Energy at 0K	-269.340787
Energy at 298.15K	-269.349943
Nuclear repulsion energy	192.671400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3468	26.32
2	A	3188	3018	16.88
3	A	3186	3016	16.05
4	A	3175	3005	36.11
5	A	3163	2994	12.66
6	A	3094	2928	16.85
7	A	3085	2920	14.98
8	A	3078	2914	15.12
9	A	1561	1478	13.64
10	A	1543	1461	4.28
11	A	1538	1456	4.87
12	A	1529	1447	3.80
13	A	1465	1386	11.98
14	A	1447	1370	22.80
15	A	1418	1343	11.68
16	A	1393	1319	0.93
17	A	1330	1259	69.71
18	A	1237	1171	16.09
19	A	1192	1129	19.42
20	A	1173	1111	23.20
21	A	992	939	1.04
22	A	975	923	1.16
23	A	944	894	5.14
24	A	909	860	3.50
25	A	818	774	6.18
26	A	491	464	8.17
27	A	466	441	5.57
28	A	353	334	1.83
29	A	277	262	3.92
30	A	239	227	0.85
31	A	205	194	0.97
32	A	141	134	135.48
33	A	129	122	46.08

Atom	x (Å)	y (Å)	z (Å)
O1	-1.932	-0.126	-0.213
H2	-2.483	-0.173	0.594
O3	-0.650	-0.700	0.339
C4	1.669	-0.783	0.012
H5	1.837	-0.780	1.093
H6	1.566	-1.817	-0.322
H7	2.545	-0.343	-0.474
C8	0.482	1.469	0.124
H9	0.689	1.519	1.198
H10	1.271	2.011	-0.406
H11	-0.470	1.964	-0.075
C12	0.427	0.023	-0.337
H13	0.225	-0.031	-1.412

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9790	1.5093	3.6674	4.0413	3.8863	4.4892	2.9127	3.4003	3.8548	2.5535	2.3668	2.4694
H2	0.9790		1.9249	4.2375	4.3908	4.4651	5.1431	3.4222	3.6455	4.4570	3.0107	3.0621	3.3736
O3	1.5093	1.9249		2.3435	2.5992	2.5676	3.3155	2.4561	2.7298	3.4050	2.7016	1.4628	2.0686
C4	3.6674	4.2375	2.3435		1.0934	1.0918	1.0934	2.5484	2.7684	2.8531	3.4829	1.5214	2.1630
H5	4.0413	4.3908	2.5992	1.0934		1.7748	1.7734	2.7983	2.5713	3.2179	3.7699	2.1619	3.0708
H6	3.8863	4.4651	2.5676	1.0918	1.7748		1.7762	3.4890	3.7689	3.8406	4.3014	2.1643	2.4852
H7	4.4892	5.1431	3.3155	1.0934	1.7734	1.7762		2.8100	3.1149	2.6777	3.8174	2.1533	2.5215
C8	2.9127	3.4222	2.4561	2.5484	2.7983	3.4890	2.8100		1.0942	1.0940	1.0915	1.5184	2.1623
H9	3.4003	3.6455	2.7298	2.7684	2.5713	3.7689	3.1149	1.0942		1.7753	1.7778	2.1582	3.0700
H10	3.8548	4.4570	3.4050	2.8531	3.2179	3.8406	2.6777	1.0940	1.7753		1.7732	2.1605	2.5051
H11	2.5535	3.0107	2.7016	3.4829	3.7699	4.3014	3.8174	1.0915	1.7778	1.7732		2.1539	2.5002
C12	2.3668	3.0621	1.4628	1.5214	2.1619	2.1643	2.1533	1.5184	2.1582	2.1605	2.1539		1.0955
H13	2.4694	3.3736	2.0686	2.1630	3.0708	2.4852	2.5215	2.1623	3.0700	2.5051	2.5002	1.0955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.556	H2	O1	O3	99.129
O3	C12	C4	103.485	O3	C12	C8	110.934
O3	C12	H13	107.045	C4	C12	C8	113.931
C4	C12	H13	110.439	H5	C4	H6	108.620
H5	C4	H7	108.383	H5	C4	C12	110.473
H6	C4	H7	108.749	H6	C4	C12	110.759
H7	C4	C12	109.799	C8	C12	H13	110.592
H9	C8	H10	108.447	H9	C8	H11	108.855
H9	C8	C12	110.341	H10	C8	H11	108.450
H10	C8	C12	110.531	H11	C8	C12	110.162

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

using model chemistry: mPW1PW91/6-31G

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	-0.406
2	H	0.400
3	O	-0.342
4	C	-0.491
5	H	0.178
6	H	0.189
7	H	0.172
8	C	-0.485
9	H	0.166
10	H	0.162
11	H	0.190
12	C	0.081
13	H	0.186

	x	y	z	Total
	0.694	0.920	0.702	1.349
CHELPG
AIM
ESP

	x	y	z
x	7.596	-0.285	-0.139
y	-0.285	5.467	-0.176
z	-0.139	-0.176	5.286

<r²>	134.567
(<r²>)^1/2	11.600

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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