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	hartrees
Energy at 0K	-157.291339
Energy at 298.15K	-157.299235
Nuclear repulsion energy	119.887771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3028	8.80
2	A₁	3102	3002	18.85
3	A₁	3014	2916	42.14
4	A₁	1713	1658	23.61
5	A₁	1502	1454	14.38
6	A₁	1445	1398	1.60
7	A₁	1415	1369	0.30
8	A₁	1085	1050	2.76
9	A₁	815	788	0.19
10	A₁	379	367	0.33
11	A₂	3048	2949	0.00
12	A₂	1472	1424	0.00
13	A₂	1022	989	0.00
14	A₂	703	680	0.00
15	A₂	168	163	0.00
16	B₁	3051	2952	40.18
17	B₁	1490	1441	15.62
18	B₁	1109	1073	0.05
19	B₁	923	893	46.04
20	B₁	442	428	8.54
21	B₁	209	203	0.45
22	B₂	3207	3103	18.01
23	B₂	3101	3000	25.61
24	B₂	3008	2910	18.49
25	B₂	1483	1435	3.95
26	B₂	1410	1364	9.13
27	B₂	1297	1254	3.15
28	B₂	987	955	0.46
29	B₂	961	930	0.06
30	B₂	439	425	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.124
C2	0.000	0.000	1.454
H3	0.000	0.922	2.021
H4	0.000	-0.922	2.021
C5	0.000	1.273	-0.677
C6	0.000	-1.273	-0.677
H7	0.000	2.154	-0.037
H8	0.876	1.322	-1.329
H9	-0.876	1.322	-1.329
H10	0.000	-2.154	-0.037
H11	-0.876	-1.322	-1.329
H12	0.876	-1.322	-1.329

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3308	2.1099	2.1099	1.5033	1.5033	2.1597	2.1509	2.1509	2.1597	2.1509	2.1509
C2	1.3308		1.0824	1.0824	2.4821	2.4821	2.6195	3.2037	3.2037	2.6195	3.2037	3.2037
H3	2.1099	1.0824		1.8439	2.7207	3.4779	2.3985	3.4863	3.4863	3.7007	4.1268	4.1268
H4	2.1099	1.0824	1.8439		3.4779	2.7207	3.7007	4.1268	4.1268	2.3985	3.4863	3.4863
C5	1.5033	2.4821	2.7207	3.4779		2.5453	1.0889	1.0936	1.0936	3.4856	2.8154	2.8154
C6	1.5033	2.4821	3.4779	2.7207	2.5453		3.4856	2.8154	2.8154	1.0889	1.0936	1.0936
H7	2.1597	2.6195	2.3985	3.7007	1.0889	3.4856		1.7692	1.7692	4.3074	3.8105	3.8105
H8	2.1509	3.2037	3.4863	4.1268	1.0936	2.8154	1.7692		1.7524	3.8105	3.1722	2.6443
H9	2.1509	3.2037	3.4863	4.1268	1.0936	2.8154	1.7692	1.7524		3.8105	2.6443	3.1722
H10	2.1597	2.6195	3.7007	2.3985	3.4856	1.0889	4.3074	3.8105	3.8105		1.7692	1.7692
H11	2.1509	3.2037	4.1268	3.4863	2.8154	1.0936	3.8105	3.1722	2.6443	1.7692		1.7524
H12	2.1509	3.2037	4.1268	3.4863	2.8154	1.0936	3.8105	2.6443	3.1722	1.7692	1.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	121.595	C1	C2	H4	121.595
C1	C5	H7	111.847	C1	C5	H8	110.849
C1	C5	H9	110.849	C1	C6	H10	111.847
C1	C6	H11	110.849	C1	C6	H12	110.849
C2	C1	C5	122.160	C2	C1	C6	122.160
H3	C2	H4	116.811	C5	C1	C6	115.681
H7	C5	H8	108.306	H7	C5	H9	108.306
H8	C5	H9	106.486	H10	C6	H11	108.306
H10	C6	H12	108.306	H11	C6	H12	106.486

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

using model chemistry: B3LYP/aug-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	0.927
2	C	-1.002
3	H	0.228
4	H	0.228
5	C	-0.770
6	C	-0.770
7	H	0.184
8	H	0.198
9	H	0.198
10	H	0.184
11	H	0.198
12	H	0.198

<r²>	90.902
(<r²>)^1/2	9.534

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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