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	hartrees
Energy at 0K	-156.373242
Energy at 298.15K	-156.381155
Nuclear repulsion energy	119.202545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3032	7.58
2	A₁	3124	3005	15.64
3	A₁	3036	2921	31.07
4	A₁	1735	1669	10.23
5	A₁	1565	1506	13.14
6	A₁	1496	1439	0.52
7	A₁	1467	1411	2.13
8	A₁	1119	1077	5.29
9	A₁	798	768	0.02
10	A₁	378	364	0.35
11	A₂	3073	2957	0.00
12	A₂	1541	1482	0.00
13	A₂	1061	1021	0.00
14	A₂	718	691	0.00
15	A₂	178	171	0.00
16	B₁	3078	2961	44.88
17	B₁	1559	1500	20.23
18	B₁	1145	1102	4.16
19	B₁	943	908	53.56
20	B₁	430	413	8.86
21	B₁	209	201	0.82
22	B₂	3228	3105	18.81
23	B₂	3122	3003	22.12
24	B₂	3030	2915	14.42
25	B₂	1551	1492	5.15
26	B₂	1454	1399	11.61
27	B₂	1306	1257	7.63
28	B₂	1018	980	0.49
29	B₂	970	933	0.09
30	B₂	444	427	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.129
C2	0.000	0.000	1.464
H3	0.000	0.924	2.034
H4	0.000	-0.924	2.034
C5	0.000	1.280	-0.684
C6	0.000	-1.280	-0.684
H7	0.000	2.163	-0.039
H8	0.884	1.322	-1.334
H9	-0.884	1.322	-1.334
H10	0.000	-2.163	-0.039
H11	-0.884	-1.322	-1.334
H12	0.884	-1.322	-1.334

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3346	2.1173	2.1173	1.5169	1.5169	2.1700	2.1614	2.1614	2.1700	2.1614	2.1614
C2	1.3346		1.0857	1.0857	2.5008	2.5008	2.6342	3.2186	3.2186	2.6342	3.2186	3.2186
H3	2.1173	1.0857		1.8475	2.7421	3.4999	2.4157	3.5056	3.5056	3.7188	4.1441	4.1441
H4	2.1173	1.0857	1.8475		3.4999	2.7421	3.7188	4.1441	4.1441	2.4157	3.5056	3.5056
C5	1.5169	2.5008	2.7421	3.4999		2.5604	1.0940	1.0984	1.0984	3.5036	2.8240	2.8240
C6	1.5169	2.5008	3.4999	2.7421	2.5604		3.5036	2.8240	2.8240	1.0940	1.0984	1.0984
H7	2.1700	2.6342	2.4157	3.7188	1.0940	3.5036		1.7801	1.7801	4.3269	3.8219	3.8219
H8	2.1614	3.2186	3.5056	4.1441	1.0984	2.8240	1.7801		1.7688	3.8219	3.1808	2.6436
H9	2.1614	3.2186	3.5056	4.1441	1.0984	2.8240	1.7801	1.7688		3.8219	2.6436	3.1808
H10	2.1700	2.6342	3.7188	2.4157	3.5036	1.0940	4.3269	3.8219	3.8219		1.7801	1.7801
H11	2.1614	3.2186	4.1441	3.5056	2.8240	1.0984	3.8219	3.1808	2.6436	1.7801		1.7688
H12	2.1614	3.2186	4.1441	3.5056	2.8240	1.0984	3.8219	2.6436	3.1808	1.7801	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	121.700	C1	C2	H4	121.700
C1	C5	H7	111.403	C1	C5	H8	110.452
C1	C5	H9	110.452	C1	C6	H10	111.403
C1	C6	H11	110.452	C1	C6	H12	110.452
C2	C1	C5	122.440	C2	C1	C6	122.440
H3	C2	H4	116.599	C5	C1	C6	115.120
H7	C5	H8	108.574	H7	C5	H9	108.574
H8	C5	H9	107.263	H10	C6	H11	108.574
H10	C6	H12	108.574	H11	C6	H12	107.263

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

using model chemistry: B3LYP/3-21G*

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	0.028
2	C	-0.379
3	H	0.173
4	H	0.173
5	C	-0.588
6	C	-0.588
7	H	0.196
8	H	0.198
9	H	0.198
10	H	0.196
11	H	0.198
12	H	0.198

<r²>	91.305
(<r²>)^1/2	9.555

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

using model chemistry: B3LYP/3-21G*

States and conformations

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