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	hartrees
Energy at 0K	-157.052518
Energy at 298.15K	-157.060278
Nuclear repulsion energy	119.395918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	3042	9.02
2	A₁	3047	3027	17.44
3	A₁	2951	2932	38.39
4	A₁	1666	1655	22.42
5	A₁	1446	1437	15.54
6	A₁	1389	1380	1.53
7	A₁	1355	1346	1.07
8	A₁	1044	1037	3.29
9	A₁	805	800	0.24
10	A₁	366	363	0.32
11	A₂	2994	2974	0.00
12	A₂	1414	1405	0.00
13	A₂	982	976	0.00
14	A₂	678	673	0.00
15	A₂	165	164	0.00
16	B₁	2995	2976	33.34
17	B₁	1434	1424	16.96
18	B₁	1062	1055	0.04
19	B₁	876	870	44.27
20	B₁	426	423	8.67
21	B₁	205	204	0.55
22	B₂	3142	3122	17.65
23	B₂	3045	3026	22.67
24	B₂	2946	2927	19.54
25	B₂	1427	1417	3.94
26	B₂	1351	1343	12.43
27	B₂	1258	1250	2.62
28	B₂	955	949	0.51
29	B₂	927	921	0.00
30	B₂	421	419	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.122
C2	0.000	0.000	1.462
H3	0.000	0.931	2.032
H4	0.000	-0.931	2.032
C5	0.000	1.274	-0.679
C6	0.000	-1.274	-0.679
H7	0.000	2.162	-0.034
H8	0.882	1.323	-1.338
H9	-0.882	1.323	-1.338
H10	0.000	-2.162	-0.034
H11	-0.882	-1.323	-1.338
H12	0.882	-1.323	-1.338

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3398	2.1246	2.1246	1.5044	1.5044	2.1675	2.1582	2.1582	2.1675	2.1582	2.1582
C2	1.3398		1.0913	1.0913	2.4906	2.4906	2.6288	3.2191	3.2191	2.6288	3.2191	3.2191
H3	2.1246	1.0913		1.8610	2.7321	3.4936	2.4050	3.5049	3.5049	3.7189	4.1482	4.1482
H4	2.1246	1.0913	1.8610		3.4936	2.7321	3.7189	4.1482	4.1482	2.4050	3.5049	3.5049
C5	1.5044	2.4906	2.7321	3.4936		2.5474	1.0974	1.1021	1.1021	3.4955	2.8203	2.8203
C6	1.5044	2.4906	3.4936	2.7321	2.5474		3.4955	2.8203	2.8203	1.0974	1.1021	1.1021
H7	2.1675	2.6288	2.4050	3.7189	1.0974	3.4955		1.7835	1.7835	4.3237	3.8236	3.8236
H8	2.1582	3.2191	3.5049	4.1482	1.1021	2.8203	1.7835		1.7643	3.8236	3.1800	2.6457
H9	2.1582	3.2191	3.5049	4.1482	1.1021	2.8203	1.7835	1.7643		3.8236	2.6457	3.1800
H10	2.1675	2.6288	3.7189	2.4050	3.4955	1.0974	4.3237	3.8236	3.8236		1.7835	1.7835
H11	2.1582	3.2191	4.1482	3.5049	2.8203	1.1021	3.8236	3.1800	2.6457	1.7835		1.7643
H12	2.1582	3.2191	4.1482	3.5049	2.8203	1.1021	3.8236	2.6457	3.1800	1.7835	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	121.500	C1	C2	H4	121.500
C1	C5	H7	111.883	C1	C5	H8	110.844
C1	C5	H9	110.844	C1	C6	H10	111.883
C1	C6	H11	110.844	C1	C6	H12	110.844
C2	C1	C5	122.147	C2	C1	C6	122.147
H3	C2	H4	116.999	C5	C1	C6	115.705
H7	C5	H8	108.364	H7	C5	H9	108.364
H8	C5	H9	106.337	H10	C6	H11	108.364
H10	C6	H12	108.364	H11	C6	H12	106.337

All results from a given calculation for CH₂C(CH₃)CH₃ (1-Propene, 2-methyl-)

using model chemistry: PBEPBE/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	C	0.599
2	C	-0.922
3	H	0.272
4	H	0.272
5	C	-0.720
6	C	-0.720
7	H	0.208
8	H	0.201
9	H	0.201
10	H	0.208
11	H	0.201
12	H	0.201

<r²>	91.416
(<r²>)^1/2	9.561

All results from a given calculation for CH2C(CH3)CH3 (1-Propene, 2-methyl-)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂C(CH₃)CH₃ (1-Propene, 2-methyl-)