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	hartrees
Energy at 0K	-157.005638
Energy at 298.15K	-157.013408
Nuclear repulsion energy	119.123105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	3047	7.03
2	A₁	3065	3034	17.92
3	A₁	2959	2928	33.92
4	A₁	1682	1664	15.18
5	A₁	1452	1437	10.48
6	A₁	1395	1381	0.50
7	A₁	1358	1344	0.29
8	A₁	1049	1038	4.57
9	A₁	809	801	0.22
10	A₁	364	360	0.30
11	A₂	3009	2978	0.00
12	A₂	1418	1403	0.00
13	A₂	987	977	0.00
14	A₂	683	676	0.00
15	A₂	174	173	0.00
16	B₁	3011	2980	37.09
17	B₁	1438	1423	13.78
18	B₁	1065	1054	0.60
19	B₁	878	869	35.93
20	B₁	427	423	5.01
21	B₁	211	209	0.58
22	B₂	3163	3130	16.53
23	B₂	3063	3032	20.26
24	B₂	2954	2923	18.83
25	B₂	1432	1417	3.47
26	B₂	1354	1340	7.55
27	B₂	1262	1249	3.87
28	B₂	960	950	0.33
29	B₂	929	920	0.04
30	B₂	420	416	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.122
C2	0.000	0.000	1.464
H3	0.000	0.931	2.038
H4	0.000	-0.931	2.038
C5	0.000	1.276	-0.680
C6	0.000	-1.276	-0.680
H7	0.000	2.167	-0.034
H8	0.883	1.329	-1.342
H9	-0.883	1.329	-1.342
H10	0.000	-2.167	-0.034
H11	-0.883	-1.329	-1.342
H12	0.883	-1.329	-1.342

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3420	2.1298	2.1298	1.5073	1.5073	2.1730	2.1659	2.1659	2.1730	2.1659	2.1659
C2	1.3420		1.0936	1.0936	2.4950	2.4950	2.6349	3.2283	3.2283	2.6349	3.2283	3.2283
H3	2.1298	1.0936		1.8624	2.7393	3.5010	2.4126	3.5159	3.5159	3.7274	4.1608	4.1608
H4	2.1298	1.0936	1.8624		3.5010	2.7393	3.7274	4.1608	4.1608	2.4126	3.5159	3.5159
C5	1.5073	2.4950	2.7393	3.5010		2.5524	1.1004	1.1054	1.1054	3.5036	2.8296	2.8296
C6	1.5073	2.4950	3.5010	2.7393	2.5524		3.5036	2.8296	2.8296	1.1004	1.1054	1.1054
H7	2.1730	2.6349	2.4126	3.7274	1.1004	3.5036		1.7872	1.7872	4.3347	3.8361	3.8361
H8	2.1659	3.2283	3.5159	4.1608	1.1054	2.8296	1.7872		1.7669	3.8361	3.1917	2.6580
H9	2.1659	3.2283	3.5159	4.1608	1.1054	2.8296	1.7872	1.7669		3.8361	2.6580	3.1917
H10	2.1730	2.6349	3.7274	2.4126	3.5036	1.1004	4.3347	3.8361	3.8361		1.7872	1.7872
H11	2.1659	3.2283	4.1608	3.5159	2.8296	1.1054	3.8361	3.1917	2.6580	1.7872		1.7669
H12	2.1659	3.2283	4.1608	3.5159	2.8296	1.1054	3.8361	2.6580	3.1917	1.7872	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	121.628	C1	C2	H4	121.628
C1	C5	H7	111.933	C1	C5	H8	111.053
C1	C5	H9	111.053	C1	C6	H10	111.933
C1	C6	H11	111.053	C1	C6	H12	111.053
C2	C1	C5	122.145	C2	C1	C6	122.145
H3	C2	H4	116.744	C5	C1	C6	115.711
H7	C5	H8	108.232	H7	C5	H9	108.232
H8	C5	H9	106.105	H10	C6	H11	108.232
H10	C6	H12	108.232	H11	C6	H12	106.105

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.395
2	C	-0.417
3	H	0.107
4	H	0.107
5	C	-0.494
6	C	-0.494
7	H	0.131
8	H	0.133
9	H	0.133
10	H	0.131
11	H	0.133
12	H	0.133

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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