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	hartrees
Energy at 0K	-267.942659
Energy at 298.15K	-267.952017
HF Energy	-267.942659
Nuclear repulsion energy	192.903274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3545	3360	13.53
2	A	3192	3025	9.89
3	A	3181	3015	15.92
4	A	3175	3010	35.93
5	A	3166	3001	2.67
6	A	3120	2957	12.33
7	A	3095	2934	10.63
8	A	3093	2931	9.04
9	A	1587	1504	13.93
10	A	1563	1482	3.55
11	A	1559	1478	6.30
12	A	1550	1469	4.39
13	A	1471	1395	16.40
14	A	1451	1375	29.15
15	A	1423	1349	10.04
16	A	1384	1312	2.39
17	A	1336	1266	75.52
18	A	1239	1174	17.70
19	A	1191	1129	25.12
20	A	1169	1108	12.85
21	A	1024	970	1.92
22	A	1001	949	2.04
23	A	974	923	0.69
24	A	918	870	4.32
25	A	829	786	1.80
26	A	492	467	7.59
27	A	461	437	3.48
28	A	360	341	3.11
29	A	288	273	6.09
30	A	270	256	6.66
31	A	214	202	11.98
32	A	194	184	134.13
33	A	143	136	9.85

Atom	x (Å)	y (Å)	z (Å)
O1	-1.927	-0.163	-0.196
H2	-2.374	0.041	0.664
O3	-0.640	-0.747	0.306
C4	1.706	-0.726	0.033
H5	1.834	-0.709	1.120
H6	1.652	-1.766	-0.298
H7	2.572	-0.246	-0.431
C8	0.423	1.466	0.117
H9	0.575	1.508	1.201
H10	1.220	2.031	-0.374
H11	-0.537	1.927	-0.129
C12	0.425	0.013	-0.350
H13	0.272	-0.029	-1.434

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9908	1.4994	3.6829	4.0211	3.9229	4.5056	2.8755	3.3171	3.8399	2.5102	2.3627	2.5261
H2	0.9908		1.9380	4.1988	4.2981	4.5168	5.0739	3.1856	3.3373	4.2371	2.7490	2.9766	3.3770
O3	1.4994	1.9380		2.3615	2.6044	2.5802	3.3334	2.4615	2.7132	3.4111	2.7105	1.4629	2.0907
C4	3.6829	4.1988	2.3615		1.0942	1.0925	1.0942	2.5414	2.7626	2.8289	3.4780	1.5281	2.1667
H5	4.0211	4.2981	2.6044	1.0942		1.7776	1.7792	2.7796	2.5503	3.1804	3.7587	2.1605	3.0697
H6	3.9229	4.5168	2.5802	1.0925	1.7776		1.7819	3.4827	3.7582	3.8220	4.2965	2.1623	2.4926
H7	4.5056	5.0739	3.3334	1.0942	1.7792	1.7819		2.8019	3.1186	2.6483	3.8053	2.1647	2.5189
C8	2.8755	3.1856	2.4615	2.5414	2.7796	3.4827	2.8019		1.0953	1.0941	1.0928	1.5259	2.1595
H9	3.3171	3.3373	2.7132	2.7626	2.5503	3.7582	3.1186	1.0953		1.7807	1.7838	2.1593	3.0654
H10	3.8399	4.2371	3.4111	2.8289	3.1804	3.8220	2.6483	1.0941	1.7807		1.7775	2.1689	2.5030
H11	2.5102	2.7490	2.7105	3.4780	3.7587	4.2965	3.8053	1.0928	1.7838	1.7775		2.1532	2.4867
C12	2.3627	2.9766	1.4629	1.5281	2.1605	2.1623	2.1647	1.5259	2.1593	2.1689	2.1532		1.0953
H13	2.5261	3.3770	2.0907	2.1667	3.0697	2.4926	2.5189	2.1595	3.0654	2.5030	2.4867	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.794	H2	O1	O3	100.194
O3	C12	C4	104.263	O3	C12	C8	110.868
O3	C12	H13	108.770	C4	C12	C8	112.636
C4	C12	H13	110.275	H5	C4	H6	108.760
H5	C4	H7	108.785	H5	C4	C12	109.842
H6	C4	H7	109.153	H6	C4	C12	110.088
H7	C4	C12	110.180	C8	C12	H13	109.854
H9	C8	H10	108.843	H9	C8	H11	109.215
H9	C8	C12	109.837	H10	C8	H11	108.741
H10	C8	C12	110.671	H11	C8	C12	109.505

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

using model chemistry: wB97X-D/3-21G*

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	-0.370
2	H	0.379
3	O	-0.308
4	C	-0.618
5	H	0.221
6	H	0.232
7	H	0.214
8	C	-0.622
9	H	0.209
10	H	0.204
11	H	0.226
12	C	0.006
13	H	0.227

	x	y	z	Total
	0.590	1.201	0.809	1.563
CHELPG
AIM
ESP

	x	y	z
x	6.995	-0.346	-0.198
y	-0.346	5.131	-0.059
z	-0.198	-0.059	5.031

<r²>	133.374
(<r²>)^1/2	11.549

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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