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	hartrees
Energy at 0K	-157.204691
Energy at 298.15K	-157.212528
Nuclear repulsion energy	118.687843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3030	9.22
2	A₁	3141	3019	32.86
3	A₁	3025	2908	45.57
4	A₁	1721	1654	26.20
5	A₁	1527	1468	20.54
6	A₁	1469	1412	2.01
7	A₁	1442	1387	4.86
8	A₁	1091	1049	6.01
9	A₁	814	783	0.00
10	A₁	377	363	0.58
11	A₂	3087	2967	0.00
12	A₂	1500	1442	0.00
13	A₂	1032	992	0.00
14	A₂	707	680	0.00
15	A₂	150	144	0.00
16	B₁	3092	2972	72.48
17	B₁	1514	1456	31.18
18	B₁	1126	1082	8.35
19	B₁	983	945	86.59
20	B₁	444	427	11.23
21	B₁	199	192	0.96
22	B₂	3252	3126	30.16
23	B₂	3137	3015	32.86
24	B₂	3020	2903	26.00
25	B₂	1510	1451	7.13
26	B₂	1435	1380	26.92
27	B₂	1322	1270	9.02
28	B₂	999	960	0.00
29	B₂	976	938	0.53
30	B₂	437	420	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.122
C2	0.000	0.000	1.474
H3	0.000	0.926	2.046
H4	0.000	-0.926	2.046
C5	0.000	1.285	-0.686
C6	0.000	-1.285	-0.686
H7	0.000	2.171	-0.041
H8	0.883	1.336	-1.340
H9	-0.883	1.336	-1.340
H10	0.000	-2.171	-0.041
H11	-0.883	-1.336	-1.340
H12	0.883	-1.336	-1.340

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3517	2.1349	2.1349	1.5182	1.5182	2.1775	2.1687	2.1687	2.1775	2.1687	2.1687
C2	1.3517		1.0883	1.0883	2.5133	2.5133	2.6480	3.2380	3.2380	2.6480	3.2380	3.2380
H3	2.1349	1.0883		1.8515	2.7555	3.5145	2.4310	3.5236	3.5236	3.7350	4.1668	4.1668
H4	2.1349	1.0883	1.8515		3.5145	2.7555	3.7350	4.1668	4.1668	2.4310	3.5236	3.5236
C5	1.5182	2.5133	2.7555	3.5145		2.5704	1.0957	1.1003	1.1003	3.5161	2.8422	2.8422
C6	1.5182	2.5133	3.5145	2.7555	2.5704		3.5161	2.8422	2.8422	1.0957	1.1003	1.1003
H7	2.1775	2.6480	2.4310	3.7350	1.0957	3.5161		1.7790	1.7790	4.3427	3.8428	3.8428
H8	2.1687	3.2380	3.5236	4.1668	1.1003	2.8422	1.7790		1.7663	3.8428	3.2027	2.6716
H9	2.1687	3.2380	3.5236	4.1668	1.1003	2.8422	1.7790	1.7663		3.8428	2.6716	3.2027
H10	2.1775	2.6480	3.7350	2.4310	3.5161	1.0957	4.3427	3.8428	3.8428		1.7790	1.7790
H11	2.1687	3.2380	4.1668	3.5236	2.8422	1.1003	3.8428	3.2027	2.6716	1.7790		1.7663
H12	2.1687	3.2380	4.1668	3.5236	2.8422	1.1003	3.8428	2.6716	3.2027	1.7790	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	121.714	C1	C2	H4	121.714
C1	C5	H7	111.815	C1	C5	H8	110.825
C1	C5	H9	110.825	C1	C6	H10	111.815
C1	C6	H11	110.825	C1	C6	H12	110.825
C2	C1	C5	122.163	C2	C1	C6	122.163
H3	C2	H4	116.572	C5	C1	C6	115.675
H7	C5	H8	108.213	H7	C5	H9	108.213
H8	C5	H9	106.762	H10	C6	H11	108.213
H10	C6	H12	108.213	H11	C6	H12	106.762

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

using model chemistry: B3LYP/LANL2DZ

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	0.500
2	C	-0.696
3	H	0.211
4	H	0.211
5	C	-0.734
6	C	-0.734
7	H	0.215
8	H	0.203
9	H	0.203
10	H	0.215
11	H	0.203
12	H	0.203

<r²>	91.965
(<r²>)^1/2	9.590

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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