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	hartrees
Energy at 0K	-157.138879
Energy at 298.15K	-157.146653
Nuclear repulsion energy	118.443531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	3053	10.91
2	A₁	3035	3029	21.41
3	A₁	2938	2933	48.06
4	A₁	1651	1648	21.57
5	A₁	1442	1439	11.27
6	A₁	1389	1386	2.31
7	A₁	1354	1352	0.42
8	A₁	1045	1043	2.48
9	A₁	791	790	0.18
10	A₁	375	374	0.26
11	A₂	2975	2970	0.00
12	A₂	1406	1403	0.00
13	A₂	974	972	0.00
14	A₂	670	669	0.00
15	A₂	162	162	0.00
16	B₁	2978	2972	46.98
17	B₁	1425	1423	14.48
18	B₁	1053	1051	0.27
19	B₁	884	882	43.54
20	B₁	431	430	8.01
21	B₁	209	208	0.52
22	B₂	3142	3136	22.13
23	B₂	3034	3028	28.88
24	B₂	2932	2927	21.71
25	B₂	1420	1417	3.22
26	B₂	1348	1345	7.83
27	B₂	1249	1247	3.28
28	B₂	953	951	0.61
29	B₂	928	927	0.09
30	B₂	432	431	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.122
C2	0.000	0.000	1.473
H3	0.000	0.935	2.049
H4	0.000	-0.935	2.049
C5	0.000	1.285	-0.685
C6	0.000	-1.285	-0.685
H7	0.000	2.178	-0.034
H8	0.888	1.336	-1.347
H9	-0.888	1.336	-1.347
H10	0.000	-2.178	-0.034
H11	-0.888	-1.336	-1.347
H12	0.888	-1.336	-1.347

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3509	2.1412	2.1412	1.5178	1.5178	2.1834	2.1756	2.1756	2.1834	2.1756	2.1756
C2	1.3509		1.0976	1.0976	2.5118	2.5118	2.6488	3.2449	3.2449	2.6488	3.2449	3.2449
H3	2.1412	1.0976		1.8692	2.7560	3.5215	2.4261	3.5333	3.5333	3.7453	4.1807	4.1807
H4	2.1412	1.0976	1.8692		3.5215	2.7560	3.7453	4.1807	4.1807	2.4261	3.5333	3.5333
C5	1.5178	2.5118	2.7560	3.5215		2.5710	1.1040	1.1092	1.1092	3.5237	2.8460	2.8460
C6	1.5178	2.5118	3.5215	2.7560	2.5710		3.5237	2.8460	2.8460	1.1040	1.1092	1.1092
H7	2.1834	2.6488	2.4261	3.7453	1.1040	3.5237		1.7946	1.7946	4.3555	3.8546	3.8546
H8	2.1756	3.2449	3.5333	4.1807	1.1092	2.8460	1.7946		1.7761	3.8546	3.2084	2.6719
H9	2.1756	3.2449	3.5333	4.1807	1.1092	2.8460	1.7946	1.7761		3.8546	2.6719	3.2084
H10	2.1834	2.6488	3.7453	2.4261	3.5237	1.1040	4.3555	3.8546	3.8546		1.7946	1.7946
H11	2.1756	3.2449	4.1807	3.5333	2.8460	1.1092	3.8546	3.2084	2.6719	1.7946		1.7761
H12	2.1756	3.2449	4.1807	3.5333	2.8460	1.1092	3.8546	2.6719	3.2084	1.7946	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	121.628	C1	C2	H4	121.628
C1	C5	H7	111.798	C1	C5	H8	110.867
C1	C5	H9	110.867	C1	C6	H10	111.798
C1	C6	H11	110.867	C1	C6	H12	110.867
C2	C1	C5	122.122	C2	C1	C6	122.122
H3	C2	H4	116.743	C5	C1	C6	115.756
H7	C5	H8	108.363	H7	C5	H9	108.363
H8	C5	H9	106.383	H10	C6	H11	108.363
H10	C6	H12	108.363	H11	C6	H12	106.383

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.436
2	C	1.353
3	H	-0.787
4	H	-0.787
5	C	0.799
6	C	0.799
7	H	-0.453
8	H	-0.227
9	H	-0.227
10	H	-0.453
11	H	-0.227
12	H	-0.227

<r²>	92.953
(<r²>)^1/2	9.641

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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