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	hartrees
Energy at 0K	-157.172428
Energy at 298.15K	-157.180287
HF Energy	-157.172428
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3017	8.97
2	A₁	3155	2992	22.96
3	A₁	3054	2897	36.39
4	A₁	1777	1686	16.15
5	A₁	1534	1455	11.04
6	A₁	1477	1401	0.91
7	A₁	1445	1371	0.30
8	A₁	1101	1044	4.01
9	A₁	833	790	0.09
10	A₁	387	367	0.26
11	A₂	3110	2950	0.00
12	A₂	1508	1430	0.00
13	A₂	1040	987	0.00
14	A₂	718	681	0.00
15	A₂	150	142	0.00
16	B₁	3113	2952	49.78
17	B₁	1527	1448	19.05
18	B₁	1129	1071	1.14
19	B₁	938	890	48.57
20	B₁	447	424	5.84
21	B₁	199	189	0.88
22	B₂	3262	3094	19.91
23	B₂	3153	2990	23.05
24	B₂	3050	2893	20.78
25	B₂	1513	1435	5.32
26	B₂	1449	1374	10.75
27	B₂	1323	1255	3.03
28	B₂	1002	951	0.10
29	B₂	979	929	0.18
30	B₂	446	423	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.115
C2	0.000	0.000	1.450
H3	0.000	0.925	2.022
H4	0.000	-0.925	2.022
C5	0.000	1.288	-0.675
C6	0.000	-1.288	-0.675
H7	0.000	2.158	-0.015
H8	0.881	1.345	-1.326
H9	-0.881	1.345	-1.326
H10	0.000	-2.158	-0.015
H11	-0.881	-1.345	-1.326
H12	0.881	-1.345	-1.326

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3354	2.1194	2.1194	1.5109	1.5109	2.1622	2.1592	2.1592	2.1622	2.1592	2.1592
C2	1.3354		1.0872	1.0872	2.4852	2.4852	2.6089	3.2085	3.2085	2.6089	3.2085	3.2085
H3	2.1194	1.0872		1.8496	2.7214	3.4886	2.3815	3.4875	3.4875	3.6954	4.1399	4.1399
H4	2.1194	1.0872	1.8496		3.4886	2.7214	3.6954	4.1399	4.1399	2.3815	3.4875	3.4875
C5	1.5109	2.4852	2.7214	3.4886		2.5758	1.0922	1.0967	1.0967	3.5088	2.8518	2.8518
C6	1.5109	2.4852	3.4886	2.7214	2.5758		3.5088	2.8518	2.8518	1.0922	1.0967	1.0967
H7	2.1622	2.6089	2.3815	3.6954	1.0922	3.5088		1.7763	1.7763	4.3166	3.8430	3.8430
H8	2.1592	3.2085	3.4875	4.1399	1.0967	2.8518	1.7763		1.7613	3.8430	3.2157	2.6905
H9	2.1592	3.2085	3.4875	4.1399	1.0967	2.8518	1.7763	1.7613		3.8430	2.6905	3.2157
H10	2.1622	2.6089	3.6954	2.3815	3.5088	1.0922	4.3166	3.8430	3.8430		1.7763	1.7763
H11	2.1592	3.2085	4.1399	3.4875	2.8518	1.0967	3.8430	3.2157	2.6905	1.7763		1.7613
H12	2.1592	3.2085	4.1399	3.4875	2.8518	1.0967	3.8430	2.6905	3.2157	1.7763	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	121.721	C1	C2	H4	121.721
C1	C5	H7	111.304	C1	C5	H8	110.794
C1	C5	H9	110.794	C1	C6	H10	111.304
C1	C6	H11	110.794	C1	C6	H12	110.794
C2	C1	C5	121.528	C2	C1	C6	121.528
H3	C2	H4	116.559	C5	C1	C6	116.943
H7	C5	H8	108.481	H7	C5	H9	108.481
H8	C5	H9	106.839	H10	C6	H11	108.481
H10	C6	H12	108.481	H11	C6	H12	106.839

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

using model chemistry: wB97X-D/6-31G*

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	0.200
2	C	-0.435
3	H	0.154
4	H	0.154
5	C	-0.551
6	C	-0.551
7	H	0.173
8	H	0.171
9	H	0.171
10	H	0.173
11	H	0.171
12	H	0.171

<r²>	90.620
(<r²>)^1/2	9.519

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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