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	hartrees
Energy at 0K	-157.188242
Energy at 298.15K	-157.196030
Nuclear repulsion energy	119.085447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3047	11.74
2	A₁	3027	3018	20.19
3	A₁	2941	2932	45.83
4	A₁	1657	1652	18.33
5	A₁	1468	1464	11.77
6	A₁	1408	1404	1.24
7	A₁	1381	1377	0.34
8	A₁	1057	1054	2.89
9	A₁	786	784	0.21
10	A₁	372	371	0.28
11	A₂	2969	2960	0.00
12	A₂	1438	1433	0.00
13	A₂	997	994	0.00
14	A₂	683	681	0.00
15	A₂	165	165	0.00
16	B₁	2972	2963	49.92
17	B₁	1455	1450	13.88
18	B₁	1077	1074	0.01
19	B₁	884	882	40.33
20	B₁	429	428	6.74
21	B₁	204	203	0.39
22	B₂	3130	3120	22.76
23	B₂	3025	3016	29.64
24	B₂	2935	2926	19.77
25	B₂	1450	1446	3.46
26	B₂	1371	1367	5.84
27	B₂	1254	1250	4.72
28	B₂	961	958	0.50
29	B₂	932	930	0.24
30	B₂	430	429	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.124
C2	0.000	0.000	1.464
H3	0.000	0.927	2.036
H4	0.000	-0.927	2.036
C5	0.000	1.282	-0.681
C6	0.000	-1.282	-0.681
H7	0.000	2.168	-0.037
H8	0.881	1.333	-1.339
H9	-0.881	1.333	-1.339
H10	0.000	-2.168	-0.037
H11	-0.881	-1.333	-1.339
H12	0.881	-1.333	-1.339

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3401	2.1244	2.1244	1.5135	1.5135	2.1737	2.1665	2.1665	2.1737	2.1665	2.1665
C2	1.3401		1.0888	1.0888	2.4990	2.4990	2.6369	3.2265	3.2265	2.6369	3.2265	3.2265
H3	2.1244	1.0888		1.8534	2.7400	3.5011	2.4161	3.5112	3.5112	3.7246	4.1559	4.1559
H4	2.1244	1.0888	1.8534		3.5011	2.7400	3.7246	4.1559	4.1559	2.4161	3.5112	3.5112
C5	1.5135	2.4990	2.7400	3.5011		2.5631	1.0953	1.1005	1.1005	3.5088	2.8366	2.8366
C6	1.5135	2.4990	3.5011	2.7400	2.5631		3.5088	2.8366	2.8366	1.0953	1.1005	1.1005
H7	2.1737	2.6369	2.4161	3.7246	1.0953	3.5088		1.7792	1.7792	4.3354	3.8376	3.8376
H8	2.1665	3.2265	3.5112	4.1559	1.1005	2.8366	1.7792		1.7617	3.8376	3.1962	2.6669
H9	2.1665	3.2265	3.5112	4.1559	1.1005	2.8366	1.7792	1.7617		3.8376	2.6669	3.1962
H10	2.1737	2.6369	3.7246	2.4161	3.5088	1.0953	4.3354	3.8376	3.8376		1.7792	1.7792
H11	2.1665	3.2265	4.1559	3.5112	2.8366	1.1005	3.8376	3.1962	2.6669	1.7792		1.7617
H12	2.1665	3.2265	4.1559	3.5112	2.8366	1.1005	3.8376	2.6669	3.1962	1.7792	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	121.663	C1	C2	H4	121.663
C1	C5	H7	111.857	C1	C5	H8	110.967
C1	C5	H9	110.967	C1	C6	H10	111.857
C1	C6	H11	110.967	C1	C6	H12	110.967
C2	C1	C5	122.142	C2	C1	C6	122.142
H3	C2	H4	116.674	C5	C1	C6	115.716
H7	C5	H8	108.247	H7	C5	H9	108.247
H8	C5	H9	106.344	H10	C6	H11	108.247
H10	C6	H12	108.247	H11	C6	H12	106.344

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

using model chemistry: BLYP/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	0.143
2	C	-0.300
3	H	0.088
4	H	0.088
5	C	-0.267
6	C	-0.267
7	H	0.086
8	H	0.086
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.086

<r²>	92.013
(<r²>)^1/2	9.592

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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