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	hartrees
Energy at 0K	-267.978977
Energy at 298.15K	-267.988625
HF Energy	-267.978977
Nuclear repulsion energy	197.066439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4136	3758	69.72
2	A	3254	2957	37.96
3	A	3252	2954	29.74
4	A	3244	2948	80.21
5	A	3229	2934	10.44
6	A	3192	2900	13.79
7	A	3178	2888	22.49
8	A	3169	2880	18.29
9	A	1633	1483	7.19
10	A	1614	1467	2.74
11	A	1608	1461	1.51
12	A	1602	1456	1.32
13	A	1552	1410	0.12
14	A	1543	1402	30.10
15	A	1532	1392	36.40
16	A	1506	1368	30.11
17	A	1482	1347	17.57
18	A	1299	1180	5.50
19	A	1283	1166	42.79
20	A	1240	1127	9.89
21	A	1188	1079	3.34
22	A	1027	933	8.56
23	A	1011	918	3.13
24	A	1002	911	15.69
25	A	885	804	3.60
26	A	548	498	7.37
27	A	505	459	4.99
28	A	380	345	0.41
29	A	318	289	3.02
30	A	267	243	6.67
31	A	223	203	22.28
32	A	203	184	130.82
33	A	141	128	6.50

Atom	x (Å)	y (Å)	z (Å)
O1	-1.943	-0.058	-0.269
H2	-2.619	0.209	0.331
O3	-0.800	-0.088	0.507
C4	1.250	-1.220	0.013
H5	1.541	-1.233	1.056
H6	0.716	-2.137	-0.204
H7	2.146	-1.190	-0.596
C8	1.087	1.319	0.022
H9	1.374	1.361	1.066
H10	1.979	1.411	-0.586
H11	0.440	2.164	-0.189
C12	0.379	-0.000	-0.280
H13	0.072	-0.015	-1.313

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9429	1.3821	3.4095	3.9088	3.3756	4.2557	3.3407	3.8467	4.2002	3.2594	2.3231	2.2698
H2	0.9429		1.8517	4.1370	4.4628	4.1123	5.0526	3.8811	4.2205	4.8408	3.6681	3.0674	3.1619
O3	1.3821	1.8517		2.3936	2.6638	2.6463	3.3337	2.4031	2.6714	3.3414	2.6633	1.4206	2.0201
C4	3.4095	4.1370	2.3936		1.0837	1.0836	1.0837	2.5443	2.7901	2.7942	3.4849	1.5267	2.1440
H5	3.9088	4.4628	2.6638	1.0837		1.7571	1.7601	2.7917	2.5998	3.1430	3.7821	2.1577	3.0427
H6	3.3756	4.1123	2.6463	1.0836	1.7571		1.7599	3.4836	3.7793	3.7852	4.3097	2.1644	2.4790
H7	4.2557	5.0526	3.3337	1.0837	1.7601	1.7599		2.7933	3.1412	2.6060	3.7848	2.1536	2.4896
C8	3.3407	3.8811	2.4031	2.5443	2.7917	3.4836	2.7933		1.0837	1.0838	1.0841	1.5273	2.1436
H9	3.8467	4.2205	2.6714	2.7901	2.5998	3.7793	3.1412	1.0837		1.7600	1.7581	2.1570	3.0416
H10	4.2002	4.8408	3.3414	2.7942	3.1430	3.7852	2.6060	1.0838	1.7600		1.7588	2.1550	2.4904
H11	3.2594	3.6681	2.6633	3.4849	3.7821	4.3097	3.7848	1.0841	1.7581	1.7588		2.1668	2.4798
C12	2.3231	3.0674	1.4206	1.5267	2.1577	2.1644	2.1536	1.5273	2.1570	2.1550	2.1668		1.0786
H13	2.2698	3.1619	2.0201	2.1440	3.0427	2.4790	2.4896	2.1436	3.0416	2.4904	2.4798	1.0786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	111.959	H2	O1	O3	103.980
O3	C12	C4	108.557	O3	C12	C8	109.162
O3	C12	H13	107.063	C4	C12	C8	112.843
C4	C12	H13	109.562	H5	C4	H6	108.333
H5	C4	H7	108.599	H5	C4	C12	110.353
H6	C4	H7	108.580	H6	C4	C12	110.888
H7	C4	C12	110.025	C8	C12	H13	109.484
H9	C8	H10	108.584	H9	C8	H11	108.397
H9	C8	C12	110.254	H10	C8	H11	108.448
H10	C8	C12	110.083	H11	C8	C12	111.010

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

using model chemistry: HF/TZVP

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	-0.304
2	H	0.288
3	O	-0.197
4	C	-0.253
5	H	0.083
6	H	0.103
7	H	0.079
8	C	-0.319
9	H	0.079
10	H	0.081
11	H	0.107
12	C	0.183
13	H	0.070

	x	y	z	Total
	0.761	1.417	0.581	1.710
CHELPG
AIM
ESP

	x	y	z
x	7.467	-0.330	0.003
y	-0.330	6.154	0.015
z	0.003	0.015	5.746

<r²>	130.895
(<r²>)^1/2	11.441

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

using model chemistry: HF/TZVP

States and conformations

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