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	hartrees
Energy at 0K	-269.426244
Energy at 298.15K	-269.435699
HF Energy	-269.426244
Nuclear repulsion energy	195.239213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3861	3678	47.61
2	A	3170	3020	19.04
3	A	3164	3014	19.26
4	A	3158	3008	32.49
5	A	3142	2993	19.33
6	A	3074	2928	18.90
7	A	3066	2921	26.76
8	A	3063	2917	16.54
9	A	1523	1451	9.04
10	A	1507	1435	7.83
11	A	1497	1426	1.58
12	A	1494	1424	1.59
13	A	1435	1367	7.57
14	A	1424	1357	28.42
15	A	1403	1337	29.27
16	A	1386	1320	22.91
17	A	1365	1300	24.83
18	A	1205	1148	3.97
19	A	1193	1137	36.28
20	A	1159	1104	11.43
21	A	1026	977	3.74
22	A	964	918	2.79
23	A	942	897	1.53
24	A	933	889	11.90
25	A	842	802	2.82
26	A	517	493	6.03
27	A	481	458	4.59
28	A	364	347	0.46
29	A	298	284	2.60
30	A	269	256	47.39
31	A	229	218	92.50
32	A	206	196	8.54
33	A	143	136	5.59

Atom	x (Å)	y (Å)	z (Å)
O1	-1.913	-0.154	-0.193
H2	-2.370	0.061	0.631
O3	-0.667	-0.678	0.313
C4	1.646	-0.797	0.030
H5	1.810	-0.782	1.112
H6	1.539	-1.834	-0.294
H7	2.527	-0.367	-0.456
C8	0.499	1.468	0.107
H9	0.666	1.530	1.188
H10	1.331	1.966	-0.399
H11	-0.417	2.009	-0.142
C12	0.409	0.014	-0.334
H13	0.231	-0.043	-1.415

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9661	1.4436	3.6244	3.9958	3.8412	4.4533	2.9221	3.3759	3.8809	2.6298	2.3330	2.4703
H2	0.9661		1.8831	4.1504	4.2914	4.4414	5.0341	3.2374	3.4183	4.2878	2.8639	2.9421	3.3104
O3	1.4436	1.8831		2.3338	2.6055	2.5637	3.3000	2.4511	2.7237	3.3895	2.7364	1.4337	2.0478
C4	3.6244	4.1504	2.3338		1.0944	1.0926	1.0936	2.5405	2.7772	2.8130	3.4871	1.5231	2.1586
H5	3.9958	4.2914	2.6055	1.0944		1.7768	1.7734	2.7922	2.5806	3.1725	3.7852	2.1652	3.0704
H6	3.8412	4.4414	2.5637	1.0926	1.7768		1.7763	3.4861	3.7782	3.8072	4.3153	2.1665	2.4853
H7	4.4533	5.0341	3.3000	1.0936	1.7734	1.7763		2.7933	3.1247	2.6221	3.7967	2.1552	2.5094
C8	2.9221	3.2374	2.4511	2.5405	2.7922	3.4861	2.7933		1.0955	1.0942	1.0925	1.5228	2.1621
H9	3.3759	3.4183	2.7237	2.7772	2.5806	3.7782	3.1247	1.0955		1.7754	1.7818	2.1636	3.0725
H10	3.8809	4.2878	3.3895	2.8130	3.1725	3.8072	2.6221	1.0942	1.7754		1.7681	2.1596	2.5057
H11	2.6298	2.8639	2.7364	3.4871	3.7852	4.3153	3.7967	1.0925	1.7818	1.7681		2.1681	2.5002
C12	2.3330	2.9421	1.4337	1.5231	2.1652	2.1665	2.1552	1.5228	2.1636	2.1596	2.1681		1.0970
H13	2.4703	3.3104	2.0478	2.1586	3.0704	2.4853	2.5094	2.1621	3.0725	2.5057	2.5002	1.0970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	108.355	H2	O1	O3	100.923
O3	C12	C4	104.205	O3	C12	C8	111.969
O3	C12	H13	107.285	C4	C12	C8	113.036
C4	C12	H13	109.882	H5	C4	H6	108.667
H5	C4	H7	108.291	H5	C4	C12	110.556
H6	C4	H7	108.682	H6	C4	C12	110.772
H7	C4	C12	109.810	C8	C12	H13	110.174
H9	C8	H10	108.347	H9	C8	H11	109.053
H9	C8	C12	110.387	H10	C8	H11	107.914
H10	C8	C12	110.143	H11	C8	C12	110.922

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

using model chemistry: wB97X-D/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	-0.404
2	H	0.366
3	O	-0.147
4	C	-0.500
5	H	0.169
6	H	0.179
7	H	0.162
8	C	-0.563
9	H	0.164
10	H	0.159
11	H	0.175
12	C	0.091
13	H	0.148

	x	y	z	Total
	0.928	1.518	0.600	1.877
CHELPG
AIM
ESP

	x	y	z
x	8.031	-0.255	0.018
y	-0.255	6.753	0.001
z	0.018	0.001	6.189

<r²>	132.369
(<r²>)^1/2	11.505

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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