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	hartrees
Energy at 0K	-269.604544
Energy at 298.15K	-269.613813
HF Energy	-269.604544
Nuclear repulsion energy	194.446838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3640	39.33
2	A	3112	3011	18.90
3	A	3109	3008	18.52
4	A	3102	3002	36.83
5	A	3090	2989	11.92
6	A	3038	2939	16.59
7	A	3030	2931	16.87
8	A	3016	2918	18.38
9	A	1513	1464	8.11
10	A	1495	1446	3.27
11	A	1488	1439	2.22
12	A	1481	1433	2.02
13	A	1415	1369	5.84
14	A	1400	1355	20.07
15	A	1380	1335	6.05
16	A	1371	1326	12.58
17	A	1336	1293	47.93
18	A	1195	1156	4.60
19	A	1166	1128	29.89
20	A	1136	1099	13.19
21	A	953	922	2.80
22	A	950	919	1.57
23	A	931	901	1.70
24	A	899	870	14.46
25	A	819	792	4.50
26	A	498	482	6.16
27	A	468	453	3.82
28	A	352	340	0.54
29	A	286	277	2.42
30	A	243	235	13.76
31	A	206	199	46.93
32	A	196	189	57.50
33	A	132	128	4.84

Atom	x (Å)	y (Å)	z (Å)
O1	-1.919	-0.169	-0.191
H2	-2.333	0.213	0.592
O3	-0.675	-0.669	0.321
C4	1.642	-0.804	0.029
H5	1.812	-0.793	1.107
H6	1.529	-1.839	-0.292
H7	2.518	-0.381	-0.460
C8	0.513	1.469	0.100
H9	0.681	1.538	1.176
H10	1.346	1.955	-0.408
H11	-0.395	2.015	-0.150
C12	0.406	0.009	-0.328
H13	0.232	-0.045	-1.407

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9648	1.4346	3.6235	3.9987	3.8326	4.4500	2.9464	3.3977	3.9014	2.6636	2.3360	2.4739
H2	0.9648		1.8972	4.1413	4.2959	4.4622	4.9991	3.1489	3.3436	4.1917	2.7479	2.8967	3.2621
O3	1.4346	1.8972		2.3393	2.6112	2.5702	3.3001	2.4557	2.7278	3.3917	2.7393	1.4321	2.0491
C4	3.6235	4.1413	2.3393		1.0907	1.0892	1.0894	2.5390	2.7791	2.8092	3.4829	1.5218	2.1513
H5	3.9987	4.2959	2.6112	1.0907		1.7693	1.7675	2.7955	2.5911	3.1720	3.7860	2.1627	3.0618
H6	3.8326	4.4622	2.5702	1.0892	1.7693		1.7696	3.4826	3.7785	3.7999	4.3101	2.1628	2.4788
H7	4.4500	4.9991	3.3001	1.0894	1.7675	1.7696		2.7849	3.1198	2.6135	3.7845	2.1514	2.4970
C8	2.9464	3.1489	2.4557	2.5390	2.7955	3.4826	2.7849		1.0915	1.0908	1.0888	1.5251	2.1550
H9	3.3977	3.3436	2.7278	2.7791	2.5911	3.7785	3.1198	1.0915		1.7688	1.7737	2.1625	3.0632
H10	3.9014	4.1917	3.3917	2.8092	3.1720	3.7999	2.6135	1.0908	1.7688		1.7617	2.1625	2.4980
H11	2.6636	2.7479	2.7393	3.4829	3.7860	4.3101	3.7845	1.0888	1.7737	1.7617		2.1675	2.4938
C12	2.3360	2.8967	1.4321	1.5218	2.1627	2.1628	2.1514	1.5251	2.1625	2.1625	2.1675		1.0944
H13	2.4739	3.2621	2.0491	2.1513	3.0618	2.4788	2.4970	2.1550	3.0632	2.4980	2.4938	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	109.147	H2	O1	O3	102.737
O3	C12	C4	104.694	O3	C12	C8	112.244
O3	C12	H13	107.647	C4	C12	C8	112.878
C4	C12	H13	109.544	H5	C4	H6	108.520
H5	C4	H7	108.339	H5	C4	C12	110.668
H6	C4	H7	108.633	H6	C4	C12	110.767
H7	C4	C12	109.847	C8	C12	H13	109.611
H9	C8	H10	108.296	H9	C8	H11	108.882
H9	C8	C12	110.374	H10	C8	H11	107.854
H10	C8	C12	110.417	H11	C8	C12	110.935

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.310
2	H	0.178
3	O	-0.454
4	C	-0.765
5	H	0.200
6	H	0.176
7	H	0.209
8	C	-0.823
9	H	0.206
10	H	0.178
11	H	0.199
12	C	0.769
13	H	0.235

	x	y	z	Total
	0.930	1.367	0.495	1.726
CHELPG
AIM
ESP

	x	y	z
x	9.008	-0.323	-0.009
y	-0.323	7.576	0.003
z	-0.009	0.003	6.793

<r²>	133.651
(<r²>)^1/2	11.561

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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