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	hartrees
Energy at 0K	-269.435716
Energy at 298.15K	-269.444924
HF Energy	-269.435716
Nuclear repulsion energy	193.767274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3645	24.36
2	A	3067	3027	22.62
3	A	3060	3020	25.36
4	A	3057	3017	36.68
5	A	3043	3004	16.47
6	A	2985	2947	19.03
7	A	2975	2937	21.39
8	A	2954	2916	25.39
9	A	1485	1466	7.99
10	A	1467	1448	3.39
11	A	1458	1439	1.86
12	A	1451	1433	2.39
13	A	1382	1364	5.83
14	A	1365	1348	17.67
15	A	1345	1328	5.43
16	A	1335	1318	18.15
17	A	1306	1289	36.20
18	A	1166	1151	3.10
19	A	1138	1123	29.23
20	A	1107	1092	12.65
21	A	928	916	2.31
22	A	911	899	0.10
23	A	876	865	8.83
24	A	860	849	10.66
25	A	798	788	4.75
26	A	488	482	6.16
27	A	462	456	3.96
28	A	351	346	0.49
29	A	282	279	8.05
30	A	258	254	66.10
31	A	223	220	37.63
32	A	194	191	2.78
33	A	128	126	5.62

Atom	x (Å)	y (Å)	z (Å)
O1	-1.933	-0.187	-0.185
H2	-2.240	0.306	0.592
O3	-0.657	-0.703	0.319
C4	1.661	-0.778	0.031
H5	1.828	-0.759	1.112
H6	1.576	-1.818	-0.293
H7	2.530	-0.328	-0.459
C8	0.478	1.472	0.101
H9	0.650	1.542	1.181
H10	1.302	1.980	-0.412
H11	-0.446	2.000	-0.149
C12	0.408	0.013	-0.336
H13	0.233	-0.047	-1.420

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9701	1.4658	3.6488	4.0192	3.8714	4.4740	2.9409	3.3946	3.9006	2.6452	2.3546	2.4972
H2	0.9701		1.8970	4.0880	4.2373	4.4566	4.9262	2.9992	3.1980	4.0452	2.5774	2.8221	3.2081
O3	1.4658	1.8970		2.3376	2.6092	2.5705	3.3027	2.4639	2.7369	3.4024	2.7520	1.4416	2.0612
C4	3.6488	4.0880	2.3376		1.0947	1.0930	1.0942	2.5431	2.7798	2.8164	3.4913	1.5263	2.1628
H5	4.0192	4.2373	2.6092	1.0947		1.7781	1.7742	2.7969	2.5858	3.1785	3.7912	2.1702	3.0763
H6	3.8714	4.4566	2.5705	1.0930	1.7781		1.7770	3.4912	3.7845	3.8102	4.3232	2.1722	2.4918
H7	4.4740	4.9262	3.3027	1.0942	1.7742	1.7770		2.7869	3.1183	2.6154	3.7916	2.1528	2.5063
C8	2.9409	2.9992	2.4639	2.5431	2.7969	3.4912	2.7869		1.0957	1.0953	1.0932	1.5254	2.1642
H9	3.3946	3.1980	2.7369	2.7798	2.5858	3.7845	3.1183	1.0957		1.7762	1.7826	2.1677	3.0765
H10	3.9006	4.0452	3.4024	2.8164	3.1785	3.8102	2.6154	1.0953	1.7762		1.7677	2.1625	2.5045
H11	2.6452	2.5774	2.7520	3.4913	3.7912	4.3232	3.7916	1.0932	1.7826	1.7677		2.1714	2.5041
C12	2.3546	2.8221	1.4416	1.5263	2.1702	2.1722	2.1528	1.5254	2.1677	2.1625	2.1714		1.0994
H13	2.4972	3.2081	2.0612	2.1628	3.0763	2.4918	2.5063	2.1642	3.0765	2.5045	2.5041	1.0994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	108.959	H2	O1	O3	100.709
O3	C12	C4	104.112	O3	C12	C8	112.468
O3	C12	H13	107.454	C4	C12	C8	112.886
C4	C12	H13	109.643	H5	C4	H6	108.634
H5	C4	H7	108.248	H5	C4	C12	110.627
H6	C4	H7	108.612	H6	C4	C12	110.962
H7	C4	C12	109.689	C8	C12	H13	110.003
H9	C8	H10	108.285	H9	C8	H11	109.025
H9	C8	C12	110.362	H10	C8	H11	107.846
H10	C8	C12	110.324	H11	C8	C12	110.920

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

using model chemistry: B97D3/6-311+G(3df,2p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.259
2	H	0.225
3	O	-0.448
4	C	-0.399
5	H	0.135
6	H	0.118
7	H	0.131
8	C	-0.390
9	H	0.132
10	H	0.128
11	H	0.120
12	C	0.405
13	H	0.102

	x	y	z	Total
	1.074	1.526	0.428	1.915
CHELPG
AIM
ESP

	x	y	z
x	9.195	-0.313	-0.012
y	-0.313	7.753	0.012
z	-0.012	0.012	6.854

<r²>	134.215
(<r²>)^1/2	11.585

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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