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	hartrees
Energy at 0K	-267.895139
Energy at 298.15K	-267.904494
Nuclear repulsion energy	193.206418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3463	3313	9.04
2	A	3176	3039	8.80
3	A	3166	3029	14.32
4	A	3162	3025	35.65
5	A	3153	3016	5.76
6	A	3091	2957	17.29
7	A	3080	2947	9.02
8	A	3077	2944	9.83
9	A	1576	1508	13.39
10	A	1555	1488	2.05
11	A	1547	1480	5.47
12	A	1538	1471	4.50
13	A	1453	1390	15.01
14	A	1435	1373	24.18
15	A	1408	1347	12.17
16	A	1355	1297	1.82
17	A	1303	1247	70.03
18	A	1227	1174	18.32
19	A	1175	1125	22.73
20	A	1157	1107	11.74
21	A	1015	971	1.95
22	A	988	945	1.61
23	A	967	925	1.04
24	A	912	873	3.49
25	A	824	788	2.07
26	A	479	458	7.56
27	A	446	427	3.64
28	A	354	339	3.26
29	A	296	284	0.21
30	A	273	262	13.71
31	A	214	205	77.00
32	A	205	196	50.59
33	A	142	136	15.18

Atom	x (Å)	y (Å)	z (Å)
O1	-1.904	-0.168	-0.206
H2	-2.361	-0.056	0.674
O3	-0.615	-0.766	0.315
C4	1.713	-0.698	0.028
H5	1.831	-0.674	1.115
H6	1.673	-1.739	-0.299
H7	2.573	-0.207	-0.433
C8	0.377	1.465	0.126
H9	0.586	1.497	1.199
H10	1.110	2.082	-0.400
H11	-0.626	1.853	-0.059
C12	0.428	0.024	-0.359
H13	0.257	-0.030	-1.438

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9979	1.5132	3.6631	3.9934	3.9083	4.4827	2.8245	3.3085	3.7657	2.3957	2.3453	2.4910
H2	0.9979		1.9185	4.1745	4.2598	4.4785	5.0587	3.1793	3.3721	4.2152	2.6817	2.9757	3.3635
O3	1.5132	1.9185		2.3466	2.5747	2.5617	3.3219	2.4481	2.7100	3.4048	2.6450	1.4723	2.0917
C4	3.6631	4.1745	2.3466		1.0932	1.0920	1.0928	2.5441	2.7318	2.8769	3.4621	1.5241	2.1723
H5	3.9934	4.2598	2.5747	1.0932		1.7773	1.7795	2.7686	2.5044	3.2264	3.7145	2.1511	3.0677
H6	3.9083	4.4785	2.5617	1.0920	1.7773		1.7822	3.4823	3.7289	3.8638	4.2718	2.1597	2.4955
H7	4.4827	5.0587	3.3219	1.0928	1.7795	1.7822		2.8156	3.0851	2.7164	3.8227	2.1581	2.5310
C8	2.8245	3.1793	2.4481	2.5441	2.7686	3.4823	2.8156		1.0940	1.0929	1.0911	1.5206	2.1665
H9	3.3085	3.3721	2.7100	2.7318	2.5044	3.7289	3.0851	1.0940		1.7816	1.7826	2.1502	3.0654
H10	3.7657	4.2152	3.4048	2.8769	3.2264	3.8638	2.7164	1.0929	1.7816		1.7833	2.1676	2.5027
H11	2.3957	2.6817	2.6450	3.4621	3.7145	4.2718	3.8227	1.0911	1.7826	1.7833		2.1318	2.4949
C12	2.3453	2.9757	1.4723	1.5241	2.1511	2.1597	2.1581	1.5206	2.1502	2.1676	2.1318		1.0939
H13	2.4910	3.3635	2.0917	2.1723	3.0677	2.4955	2.5310	2.1665	3.0654	2.5027	2.4949	1.0939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	103.539	H2	O1	O3	97.516
O3	C12	C4	103.087	O3	C12	C8	109.757
O3	C12	H13	108.295	C4	C12	C8	113.360
C4	C12	H13	111.089	H5	C4	H6	108.852
H5	C4	H7	108.983	H5	C4	C12	109.450
H6	C4	H7	109.313	H6	C4	C12	110.196
H7	C4	C12	110.020	C8	C12	H13	110.871
H9	C8	H10	109.115	H9	C8	H11	109.330
H9	C8	C12	109.571	H10	C8	H11	109.483
H10	C8	C12	111.015	H11	C8	C12	108.304

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

using model chemistry: B1B95/3-21G

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	-0.359
2	H	0.371
3	O	-0.297
4	C	-0.607
5	H	0.219
6	H	0.229
7	H	0.213
8	C	-0.608
9	H	0.206
10	H	0.202
11	H	0.223
12	C	-0.017
13	H	0.227

	x	y	z	Total
	0.534	1.090	0.803	1.456
CHELPG
AIM
ESP

	x	y	z
x	7.141	-0.327	-0.232
y	-0.327	5.212	-0.075
z	-0.232	-0.075	5.065

<r²>	132.663
(<r²>)^1/2	11.518

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

using model chemistry: B1B95/3-21G

States and conformations

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