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	hartrees
Energy at 0K	-156.991736
Energy at 298.15K	-156.999502
HF Energy	-156.991736
Nuclear repulsion energy	118.909284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	3037	9.04
2	A₁	3070	3019	19.80
3	A₁	2967	2918	38.66
4	A₁	1694	1666	13.29
5	A₁	1483	1459	10.84
6	A₁	1420	1397	0.74
7	A₁	1389	1366	0.28
8	A₁	1063	1045	4.93
9	A₁	812	798	0.10
10	A₁	368	362	0.30
11	A₂	3014	2964	0.00
12	A₂	1451	1427	0.00
13	A₂	1000	984	0.00
14	A₂	685	674	0.00
15	A₂	176	173	0.00
16	B₁	3016	2966	46.14
17	B₁	1469	1445	17.11
18	B₁	1081	1063	1.44
19	B₁	873	859	43.85
20	B₁	423	416	5.92
21	B₁	210	207	0.74
22	B₂	3168	3115	20.78
23	B₂	3068	3017	23.00
24	B₂	2961	2912	20.08
25	B₂	1466	1441	4.36
26	B₂	1387	1364	8.18
27	B₂	1277	1256	4.36
28	B₂	968	952	0.11
29	B₂	944	929	0.14
30	B₂	423	416	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.121
C2	0.000	0.000	1.467
H3	0.000	0.932	2.042
H4	0.000	-0.932	2.042
C5	0.000	1.279	-0.681
C6	0.000	-1.279	-0.681
H7	0.000	2.171	-0.034
H8	0.885	1.334	-1.343
H9	-0.885	1.334	-1.343
H10	0.000	-2.171	-0.034
H11	-0.885	-1.334	-1.343
H12	0.885	-1.334	-1.343

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3459	2.1352	2.1352	1.5093	1.5093	2.1764	2.1692	2.1692	2.1764	2.1692	2.1692
C2	1.3459		1.0955	1.0955	2.4993	2.4993	2.6389	3.2337	3.2337	2.6389	3.2337	3.2337
H3	2.1352	1.0955		1.8649	2.7443	3.5073	2.4167	3.5214	3.5214	3.7333	4.1684	4.1684
H4	2.1352	1.0955	1.8649		3.5073	2.7443	3.7333	4.1684	4.1684	2.4167	3.5214	3.5214
C5	1.5093	2.4993	2.7443	3.5073		2.5578	1.1021	1.1069	1.1069	3.5100	2.8371	2.8371
C6	1.5093	2.4993	3.5073	2.7443	2.5578		3.5100	2.8371	2.8371	1.1021	1.1069	1.1069
H7	2.1764	2.6389	2.4167	3.7333	1.1021	3.5100		1.7885	1.7885	4.3419	3.8448	3.8448
H8	2.1692	3.2337	3.5214	4.1684	1.1069	2.8371	1.7885		1.7705	3.8448	3.2019	2.6678
H9	2.1692	3.2337	3.5214	4.1684	1.1069	2.8371	1.7885	1.7705		3.8448	2.6678	3.2019
H10	2.1764	2.6389	3.7333	2.4167	3.5100	1.1021	4.3419	3.8448	3.8448		1.7885	1.7885
H11	2.1692	3.2337	4.1684	3.5214	2.8371	1.1069	3.8448	3.2019	2.6678	1.7885		1.7705
H12	2.1692	3.2337	4.1684	3.5214	2.8371	1.1069	3.8448	2.6678	3.2019	1.7885	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	121.659	C1	C2	H4	121.659
C1	C5	H7	111.967	C1	C5	H8	111.088
C1	C5	H9	111.088	C1	C6	H10	111.967
C1	C6	H11	111.088	C1	C6	H12	111.088
C2	C1	C5	122.075	C2	C1	C6	122.075
H3	C2	H4	116.683	C5	C1	C6	115.850
H7	C5	H8	108.124	H7	C5	H9	108.124
H8	C5	H9	106.214	H10	C6	H11	108.124
H10	C6	H12	108.124	H11	C6	H12	106.214

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.234
2	C	-0.407
3	H	0.138
4	H	0.138
5	C	-0.549
6	C	-0.549
7	H	0.166
8	H	0.166
9	H	0.166
10	H	0.166
11	H	0.166
12	H	0.166

	x	y	z
x	4.324	0.000	0.000
y	0.000	6.678	-0.002
z	0.000	-0.002	8.400

<r²>	91.540
(<r²>)^1/2	9.568

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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