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	hartrees
Energy at 0K	-267.995385
Energy at 298.15K	-268.005073
HF Energy	-267.995385
Nuclear repulsion energy	197.363344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4144	3756	64.69
2	A	3245	2941	38.62
3	A	3242	2939	30.00
4	A	3237	2934	78.02
5	A	3221	2920	9.91
6	A	3179	2882	15.87
7	A	3172	2875	22.24
8	A	3163	2867	19.04
9	A	1630	1478	6.88
10	A	1612	1461	2.61
11	A	1605	1455	1.40
12	A	1600	1450	1.39
13	A	1551	1406	7.93
14	A	1541	1396	35.11
15	A	1534	1390	34.83
16	A	1502	1362	20.01
17	A	1483	1344	14.79
18	A	1297	1175	4.00
19	A	1286	1166	44.80
20	A	1239	1123	9.08
21	A	1188	1077	3.50
22	A	1026	930	9.91
23	A	1008	914	6.22
24	A	1001	907	10.41
25	A	885	802	3.03
26	A	550	499	6.54
27	A	504	457	4.95
28	A	379	344	0.39
29	A	319	289	3.77
30	A	269	244	17.51
31	A	238	216	103.98
32	A	220	200	20.89
33	A	141	128	5.61

Atom	x (Å)	y (Å)	z (Å)
O1	-1.887	-0.172	-0.187
H2	-2.313	0.131	0.595
O3	-0.672	-0.663	0.312
C4	1.638	-0.792	0.032
H5	1.803	-0.776	1.103
H6	1.531	-1.821	-0.283
H7	2.511	-0.373	-0.452
C8	0.489	1.463	0.101
H9	0.660	1.533	1.169
H10	1.314	1.948	-0.407
H11	-0.414	2.001	-0.145
C12	0.399	0.010	-0.330
H13	0.221	-0.052	-1.396

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9406	1.4016	3.5855	3.9548	3.7961	4.4103	2.8985	3.3513	3.8453	2.6253	2.2978	2.4331
H2	0.9406		1.8444	4.0961	4.2449	4.3997	4.9619	3.1418	3.3366	4.1784	2.7660	2.8682	3.2278
O3	1.4016	1.8444		2.3306	2.6008	2.5594	3.2865	2.4313	2.7077	3.3582	2.7149	1.4187	2.0218
C4	3.5855	4.0961	2.3306		1.0830	1.0812	1.0831	2.5314	2.7672	2.7942	3.4705	1.5194	2.1433
H5	3.9548	4.2449	2.6008	1.0830		1.7562	1.7555	2.7822	2.5777	3.1527	3.7662	2.1539	3.0442
H6	3.7961	4.3997	2.5594	1.0812	1.7562		1.7569	3.4662	3.7575	3.7774	4.2908	2.1531	2.4666
H7	4.4103	4.9619	3.2865	1.0831	1.7555	1.7569		2.7858	3.1127	2.6117	3.7795	2.1495	2.4970
C8	2.8985	3.1418	2.4313	2.5314	2.7822	3.4662	2.7858		1.0842	1.0831	1.0802	1.5178	2.1460
H9	3.3513	3.3366	2.7077	2.7672	2.5777	3.7575	3.1127	1.0842		1.7563	1.7605	2.1529	3.0469
H10	3.8453	4.1784	3.3582	2.7942	3.1527	3.7774	2.6117	1.0831	1.7563		1.7484	2.1443	2.4840
H11	2.6253	2.7660	2.7149	3.4705	3.7662	4.2908	3.7795	1.0802	1.7605	1.7484		2.1587	2.4864
C12	2.2978	2.8682	1.4187	1.5194	2.1539	2.1531	2.1495	1.5178	2.1529	2.1443	2.1587		1.0825
H13	2.4331	3.2278	2.0218	2.1433	3.0442	2.4666	2.4970	2.1460	3.0469	2.4840	2.4864	1.0825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	109.122	H2	O1	O3	102.097
O3	C12	C4	104.925	O3	C12	C8	111.738
O3	C12	H13	107.099	C4	C12	C8	112.913
C4	C12	H13	109.785	H5	C4	H6	108.485
H5	C4	H7	108.277	H5	C4	C12	110.596
H6	C4	H7	108.533	H6	C4	C12	110.644
H7	C4	C12	110.234	C8	C12	H13	110.115
H9	C8	H10	108.270	H9	C8	H11	108.860
H9	C8	C12	110.566	H10	C8	H11	107.844
H10	C8	C12	109.942	H11	C8	C12	111.266

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

using model chemistry: HF/Def2TZVPP

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	-0.251
2	H	0.231
3	O	-0.234
4	C	-0.179
5	H	0.060
6	H	0.077
7	H	0.048
8	C	-0.228
9	H	0.055
10	H	0.055
11	H	0.072
12	C	0.277
13	H	0.017

	x	y	z	Total
	0.784	1.483	0.508	1.753
CHELPG
AIM
ESP

	x	y	z
x	7.708	-0.350	0.020
y	-0.350	6.468	0.035
z	0.020	0.035	5.912

<r²>	130.590
(<r²>)^1/2	11.428

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

using model chemistry: HF/Def2TZVPP

States and conformations

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