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	hartrees
Energy at 0K	-157.135091
Energy at 298.15K	-157.142874
Nuclear repulsion energy	118.786320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	3048	9.73
2	A₁	3036	3019	21.37
3	A₁	2943	2927	42.36
4	A₁	1667	1658	13.58
5	A₁	1467	1459	7.83
6	A₁	1411	1403	0.50
7	A₁	1378	1371	0.01
8	A₁	1059	1054	3.59
9	A₁	790	786	0.17
10	A₁	366	364	0.24
11	A₂	2977	2960	0.00
12	A₂	1435	1427	0.00
13	A₂	998	993	0.00
14	A₂	687	684	0.00
15	A₂	173	172	0.00
16	B₁	2980	2963	50.84
17	B₁	1453	1445	10.49
18	B₁	1077	1071	0.24
19	B₁	888	883	33.14
20	B₁	430	428	3.94
21	B₁	209	208	0.43
22	B₂	3140	3123	21.02
23	B₂	3034	3017	26.15
24	B₂	2936	2920	20.08
25	B₂	1448	1440	2.79
26	B₂	1367	1360	2.27
27	B₂	1255	1248	5.30
28	B₂	961	955	0.59
29	B₂	936	931	0.04
30	B₂	425	422	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.125
C2	0.000	0.000	1.467
H3	0.000	0.928	2.043
H4	0.000	-0.928	2.043
C5	0.000	1.283	-0.682
C6	0.000	-1.283	-0.682
H7	0.000	2.174	-0.037
H8	0.883	1.338	-1.344
H9	-0.883	1.338	-1.344
H10	0.000	-2.174	-0.037
H11	-0.883	-1.338	-1.344
H12	0.883	-1.338	-1.344

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3427	2.1310	2.1310	1.5161	1.5161	2.1800	2.1741	2.1741	2.1800	2.1741	2.1741
C2	1.3427		1.0922	1.0922	2.5038	2.5038	2.6439	3.2363	3.2363	2.6439	3.2363	3.2363
H3	2.1310	1.0922		1.8566	2.7483	3.5098	2.4245	3.5240	3.5240	3.7351	4.1696	4.1696
H4	2.1310	1.0922	1.8566		3.5098	2.7483	3.7351	4.1696	4.1696	2.4245	3.5240	3.5240
C5	1.5161	2.5038	2.7483	3.5098		2.5668	1.0998	1.1049	1.1049	3.5171	2.8439	2.8439
C6	1.5161	2.5038	3.5098	2.7483	2.5668		3.5171	2.8439	2.8439	1.0998	1.1049	1.1049
H7	2.1800	2.6439	2.4245	3.7351	1.0998	3.5171		1.7854	1.7854	4.3480	3.8496	3.8496
H8	2.1741	3.2363	3.5240	4.1696	1.1049	2.8439	1.7854		1.7667	3.8496	3.2060	2.6753
H9	2.1741	3.2363	3.5240	4.1696	1.1049	2.8439	1.7854	1.7667		3.8496	2.6753	3.2060
H10	2.1800	2.6439	3.7351	2.4245	3.5171	1.0998	4.3480	3.8496	3.8496		1.7854	1.7854
H11	2.1741	3.2363	4.1696	3.5240	2.8439	1.1049	3.8496	3.2060	2.6753	1.7854		1.7667
H12	2.1741	3.2363	4.1696	3.5240	2.8439	1.1049	3.8496	2.6753	3.2060	1.7854	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	121.794	C1	C2	H4	121.794
C1	C5	H7	111.910	C1	C5	H8	111.118
C1	C5	H9	111.118	C1	C6	H10	111.910
C1	C6	H11	111.118	C1	C6	H12	111.118
C2	C1	C5	122.166	C2	C1	C6	122.166
H3	C2	H4	116.413	C5	C1	C6	115.667
H7	C5	H8	108.151	H7	C5	H9	108.151
H8	C5	H9	106.159	H10	C6	H11	108.151
H10	C6	H12	108.151	H11	C6	H12	106.159

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

using model chemistry: BLYP/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	0.444
2	C	-0.373
3	H	0.080
4	H	0.080
5	C	-0.434
6	C	-0.434
7	H	0.105
8	H	0.107
9	H	0.107
10	H	0.105
11	H	0.107
12	H	0.107

<r²>	91.931
(<r²>)^1/2	9.588

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

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

States and conformations

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