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	hartrees
Energy at 0K	-157.291346
Energy at 298.15K	-157.299262
HF Energy	-157.291346
Nuclear repulsion energy	119.876834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	3026	8.72
2	A₁	3101	3000	19.16
3	A₁	3013	2915	41.72
4	A₁	1713	1658	23.64
5	A₁	1503	1454	14.27
6	A₁	1445	1398	1.62
7	A₁	1415	1369	0.34
8	A₁	1086	1051	2.72
9	A₁	814	787	0.19
10	A₁	381	369	0.33
11	A₂	3048	2949	0.00
12	A₂	1472	1424	0.00
13	A₂	1023	989	0.00
14	A₂	707	684	0.00
15	A₂	174	169	0.00
16	B₁	3051	2952	40.05
17	B₁	1490	1441	15.69
18	B₁	1109	1073	0.06
19	B₁	926	896	46.00
20	B₁	443	429	8.45
21	B₁	213	206	0.46
22	B₂	3204	3100	17.94
23	B₂	3100	2999	25.61
24	B₂	3008	2910	18.63
25	B₂	1483	1435	4.03
26	B₂	1409	1363	9.03
27	B₂	1296	1254	3.16
28	B₂	988	956	0.46
29	B₂	962	930	0.07
30	B₂	439	425	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.125
C2	0.000	0.000	1.456
H3	0.000	0.921	2.024
H4	0.000	-0.921	2.024
C5	0.000	1.272	-0.678
C6	0.000	-1.272	-0.678
H7	0.000	2.153	-0.038
H8	0.877	1.320	-1.329
H9	-0.877	1.320	-1.329
H10	0.000	-2.153	-0.038
H11	-0.877	-1.320	-1.329
H12	0.877	-1.320	-1.329

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3304	2.1108	2.1108	1.5049	1.5049	2.1595	2.1509	2.1509	2.1595	2.1509	2.1509
C2	1.3304		1.0827	1.0827	2.4845	2.4845	2.6207	3.2041	3.2041	2.6207	3.2041	3.2041
H3	2.1108	1.0827		1.8425	2.7254	3.4809	2.4025	3.4892	3.4892	3.7023	4.1277	4.1277
H4	2.1108	1.0827	1.8425		3.4809	2.7254	3.7023	4.1277	4.1277	2.4025	3.4892	3.4892
C5	1.5049	2.4845	2.7254	3.4809		2.5448	1.0889	1.0932	1.0932	3.4850	2.8128	2.8128
C6	1.5049	2.4845	3.4809	2.7254	2.5448		3.4850	2.8128	2.8128	1.0889	1.0932	1.0932
H7	2.1595	2.6207	2.4025	3.7023	1.0889	3.4850		1.7694	1.7694	4.3066	3.8076	3.8076
H8	2.1509	3.2041	3.4892	4.1277	1.0932	2.8128	1.7694		1.7540	3.8076	3.1691	2.6394
H9	2.1509	3.2041	3.4892	4.1277	1.0932	2.8128	1.7694	1.7540		3.8076	2.6394	3.1691
H10	2.1595	2.6207	3.7023	2.4025	3.4850	1.0889	4.3066	3.8076	3.8076		1.7694	1.7694
H11	2.1509	3.2041	4.1277	3.4892	2.8128	1.0932	3.8076	3.1691	2.6394	1.7694		1.7540
H12	2.1509	3.2041	4.1277	3.4892	2.8128	1.0932	3.8076	2.6394	3.1691	1.7694	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	121.688	C1	C2	H4	121.688
C1	C5	H7	111.722	C1	C5	H8	110.763
C1	C5	H9	110.763	C1	C6	H10	111.722
C1	C6	H11	110.763	C1	C6	H12	110.763
C2	C1	C5	122.273	C2	C1	C6	122.273
H3	C2	H4	116.625	C5	C1	C6	115.455
H7	C5	H8	108.363	H7	C5	H9	108.363
H8	C5	H9	106.689	H10	C6	H11	108.363
H10	C6	H12	108.363	H11	C6	H12	106.689

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	0.925
2	C	-0.999
3	H	0.228
4	H	0.228
5	C	-0.770
6	C	-0.770
7	H	0.183
8	H	0.198
9	H	0.198
10	H	0.183
11	H	0.198
12	H	0.198

<r²>	90.911
(<r²>)^1/2	9.535

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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