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	hartrees
Energy at 0K	-269.379678
Energy at 298.15K	-269.388999
Nuclear repulsion energy	195.626039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3615	42.29
2	A	3164	3042	14.74
3	A	3159	3036	14.14
4	A	3154	3032	27.13
5	A	3143	3021	14.15
6	A	3065	2946	14.58
7	A	3056	2938	16.74
8	A	3034	2916	29.01
9	A	1481	1423	6.18
10	A	1463	1406	2.81
11	A	1453	1396	1.15
12	A	1447	1391	2.72
13	A	1394	1340	17.79
14	A	1389	1335	13.95
15	A	1368	1315	33.12
16	A	1351	1299	11.79
17	A	1322	1271	28.81
18	A	1182	1136	4.21
19	A	1178	1132	29.76
20	A	1145	1101	14.65
21	A	980	942	2.70
22	A	950	913	4.06
23	A	920	885	1.85
24	A	915	879	5.18
25	A	835	803	3.88
26	A	504	484	5.34
27	A	463	445	4.44
28	A	348	335	0.83
29	A	295	284	1.38
30	A	261	251	9.81
31	A	208	200	94.86
32	A	201	193	20.40
33	A	143	138	6.54

Atom	x (Å)	y (Å)	z (Å)
O1	-1.885	-0.196	-0.189
H2	-2.257	0.175	0.626
O3	-0.640	-0.710	0.310
C4	1.664	-0.745	0.033
H5	1.820	-0.733	1.121
H6	1.594	-1.790	-0.296
H7	2.537	-0.284	-0.447
C8	0.427	1.467	0.103
H9	0.624	1.543	1.183
H10	1.206	2.026	-0.432
H11	-0.540	1.938	-0.116
C12	0.406	0.015	-0.333
H13	0.236	-0.044	-1.423

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9699	1.4365	3.5983	3.9659	3.8280	4.4311	2.8626	3.3470	3.8153	2.5243	2.3059	2.4589
H2	0.9699		1.8709	4.0715	4.2060	4.4206	4.9349	3.0242	3.2378	4.0676	2.5712	2.8360	3.2349
O3	1.4365	1.8709		2.3210	2.5900	2.5536	3.2941	2.4330	2.7275	3.3835	2.6847	1.4266	2.0527
C4	3.5983	4.0715	2.3210		1.0992	1.0973	1.0979	2.5352	2.7645	2.8468	3.4756	1.5144	2.1559
H5	3.9659	4.2060	2.5900	1.0992		1.7817	1.7814	2.7950	2.5718	3.2243	3.7723	2.1612	3.0740
H6	3.8280	4.4206	2.5536	1.0973	1.7817		1.7838	3.4821	3.7731	3.8379	4.2992	2.1608	2.4823
H7	4.4311	4.9349	3.2941	1.0979	1.7814	1.7838		2.7967	3.1074	2.6658	3.8100	2.1549	2.5110
C8	2.8626	3.0242	2.4330	2.5352	2.7950	3.4821	2.7967		1.1002	1.0989	1.0975	1.5157	2.1551
H9	3.3470	3.2378	2.7275	2.7645	2.5718	3.7731	3.1074	1.1002		1.7832	1.7878	2.1637	3.0751
H10	3.8153	4.0676	3.3835	2.8468	3.2243	3.8379	2.6658	1.0989	1.7832		1.7768	2.1665	2.4913
H11	2.5243	2.5712	2.6847	3.4756	3.7723	4.2992	3.8100	1.0975	1.7878	1.7768		2.1544	2.4976
C12	2.3059	2.8360	1.4266	1.5144	2.1612	2.1608	2.1549	1.5157	2.1637	2.1665	2.1544		1.1039
H13	2.4589	3.2349	2.0527	2.1559	3.0740	2.4823	2.5110	2.1551	3.0751	2.4913	2.4976	1.1039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.299	H2	O1	O3	100.255
O3	C12	C4	104.175	O3	C12	C8	111.528
O3	C12	H13	107.736	C4	C12	C8	113.580
C4	C12	H13	109.860	H5	C4	H6	108.413
H5	C4	H7	108.342	H5	C4	C12	110.554
H6	C4	H7	108.696	H6	C4	C12	110.637
H7	C4	C12	110.133	C8	C12	H13	109.703
H9	C8	H10	108.360	H9	C8	H11	108.879
H9	C8	C12	110.604	H10	C8	H11	107.989
H10	C8	C12	110.905	H11	C8	C12	110.030

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

using model chemistry: B1B95/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	-0.154
2	H	0.177
3	O	-0.236
4	C	-0.019
5	H	0.037
6	H	0.044
7	H	0.036
8	C	-0.020
9	H	0.028
10	H	0.031
11	H	0.030
12	C	0.028
13	H	0.017

	x	y	z	Total
	0.649	1.341	0.621	1.614
CHELPG
AIM
ESP

	x	y	z
x	7.544	-0.404	-0.074
y	-0.404	6.182	0.051
z	-0.074	0.051	5.693

<r²>	131.136
(<r²>)^1/2	11.451

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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