CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-235.694361
Energy at 298.15K	-235.706197
HF Energy	-235.694361
Nuclear repulsion energy	234.508724

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3036	51.48
2	A	3051	3026	39.87
3	A	3037	3012	39.53
4	A	3036	3011	7.79
5	A	3031	3007	43.43
6	A	2988	2964	34.03
7	A	2983	2959	20.04
8	A	2981	2957	28.11
9	A	2970	2946	29.66
10	A	2952	2928	22.30
11	A	2947	2923	58.93
12	A	2927	2903	39.09
13	A	1684	1670	1.30
14	A	1502	1490	2.30
15	A	1496	1484	6.59
16	A	1491	1478	2.18
17	A	1482	1470	3.19
18	A	1481	1469	8.66
19	A	1477	1465	1.37
20	A	1469	1457	0.44
21	A	1412	1400	1.88
22	A	1403	1391	0.64
23	A	1395	1383	0.49
24	A	1365	1354	2.77
25	A	1330	1319	8.65
26	A	1267	1257	0.12
27	A	1205	1195	5.15
28	A	1121	1112	6.75
29	A	1077	1068	8.25
30	A	1066	1058	0.27
31	A	1042	1033	0.39
32	A	1030	1021	0.70
33	A	986	978	3.48
34	A	968	960	7.21
35	A	905	897	1.07
36	A	832	825	10.13
37	A	777	771	1.38
38	A	732	726	1.72
39	A	541	536	3.58
40	A	481	477	2.18
41	A	390	387	0.46
42	A	310	308	0.57
43	A	303	301	0.25
44	A	226	224	0.08
45	A	188	187	0.71
46	A	141	140	0.06
47	A	115	114	0.87
48	A	54	54	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35351.1 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35064.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G*

A	B	C
0.20111	0.06606	0.05587

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.560	-0.343	0.252
H2	-2.883	-0.863	1.173
H3	-3.253	-0.663	-0.547
H4	-2.708	0.736	0.412
C5	-0.085	1.614	-0.058
H6	-1.105	2.016	0.015
H7	0.412	2.112	-0.910
H8	0.460	1.930	0.850
C9	2.378	-0.342	0.548
H10	2.033	-0.825	1.478
H11	2.593	0.714	0.777
C12	1.317	-0.488	-0.575
H13	1.704	0.005	-1.489
H14	1.203	-1.557	-0.823
C15	-1.131	-0.709	-0.095
H16	-0.975	-1.785	-0.249
C17	-0.054	0.100	-0.229
H18	3.329	-0.816	0.252

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1055	1.1055	1.1000	3.1704	2.7816	4.0261	3.8264	4.9465	4.7783	5.2862	3.9668	4.6190	4.0978	1.5157	2.2013	2.5905	5.9078
H2	1.1055		1.7703	1.7788	3.9344	3.5763	4.9036	4.3678	5.3233	4.9261	5.7123	4.5648	5.3741	4.6004	2.1684	2.5527	3.3016	6.2802
H3	1.1055	1.7703		1.7816	3.9326	3.4800	4.6118	4.7396	5.7453	5.6632	6.1504	4.5735	5.0901	4.5534	2.1708	2.5570	3.3048	6.6321
H4	1.1000	1.7788	1.7816		2.8058	2.0895	3.6572	3.4135	5.2002	5.1039	5.3133	4.3208	4.8592	4.6986	2.1977	3.1298	2.8037	6.2349
C5	3.1704	3.9344	3.9326	2.8058		1.0993	1.1051	1.1048	3.2027	3.5767	2.9455	2.5789	2.7997	3.5074	2.5475	3.5193	1.5240	4.2015
H6	2.7816	3.5763	3.4800	2.0895	1.0993		1.7797	1.7762	4.2400	4.4793	3.9940	3.5335	3.7683	4.3360	2.7272	3.8131	2.1996	5.2667
H7	4.0261	4.9036	4.6118	3.6572	1.1051	1.7797		1.7703	3.4657	4.1175	3.0910	2.7728	2.5384	3.7543	3.3166	4.1891	2.1742	4.2927
H8	3.8264	4.3678	4.7396	3.4135	1.1048	1.7762	1.7703		2.9886	3.2340	2.4562	2.9347	3.2749	3.9386	3.2223	4.1317	2.1858	4.0159
C9	4.9465	5.3233	5.7453	5.2002	3.2027	4.2400	3.4657	2.9886		1.1027	1.1023	1.5521	2.1731	2.1762	3.5853	3.7360	2.5905	1.1031
H10	4.7783	4.9261	5.6632	5.1039	3.5767	4.4793	4.1175	3.2340	1.1027		1.7815	2.2006	3.0979	2.5532	3.5349	3.5992	2.8504	1.7837
H11	5.2862	5.7123	6.1504	5.3133	2.9455	3.9940	3.0910	2.4562	1.1023	1.7815		2.2142	2.5351	3.1067	4.0802	4.4756	2.8972	1.7772
C12	3.9668	4.5648	4.5735	4.3208	2.5789	3.5335	2.7728	2.9347	1.5521	2.2006	2.2142		1.1076	1.1036	2.5039	2.6536	1.5307	2.2001
H13	4.6190	5.3741	5.0901	4.8592	2.7997	3.7683	2.5384	3.2749	2.1731	3.0979	2.5351	1.1076		1.7705	3.2386	3.4523	2.1643	2.5185
H14	4.0978	4.6004	4.5534	4.6986	3.5074	4.3360	3.7543	3.9386	2.1762	2.5532	3.1067	1.1036	1.7705		2.5878	2.2637	2.1628	2.4949
C15	1.5157	2.1684	2.1708	2.1977	2.5475	2.7272	3.3166	3.2223	3.5853	3.5349	4.0802	2.5039	3.2386	2.5878		1.0990	1.3536	4.4742
H16	2.2013	2.5527	2.5570	3.1298	3.5193	3.8131	4.1891	4.1317	3.7360	3.5992	4.4756	2.6536	3.4523	2.2637	1.0990		2.0986	4.4401
C17	2.5905	3.3016	3.3048	2.8037	1.5240	2.1996	2.1742	2.1858	2.5905	2.8504	2.8972	1.5307	2.1643	2.1628	1.3536	2.0986		3.5371
H18	5.9078	6.2802	6.6321	6.2349	4.2015	5.2667	4.2927	4.0159	1.1031	1.7837	1.7772	2.2001	2.5185	2.4949	4.4742	4.4401	3.5371

picture of (E)-3-methylpent-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	H16	113.729	C1	C15	C17	128.975
H2	C1	H3	106.387	H2	C1	H4	107.520
H2	C1	C15	110.657	H3	C1	H4	107.755
H3	C1	C15	110.846	H4	C1	C15	113.364
C5	C17	C12	115.177	C5	C17	C15	124.465
H6	C5	H7	107.670	H6	C5	H8	107.386
H6	C5	C17	112.955	H7	C5	H8	106.463
H7	C5	C17	110.562	H8	C5	C17	111.500
C9	C12	H13	108.427	C9	C12	H14	108.889
C9	C12	C17	114.345	H10	C9	H11	107.786
H10	C9	C12	110.841	H10	C9	H18	107.923
H11	C9	C12	111.948	H11	C9	H18	107.386
C12	C9	H18	110.782	C12	C17	C15	120.358
H13	C12	H14	106.389	H13	C12	C17	109.185
H14	C12	C17	109.305	H16	C15	C17	117.296

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.451
2	H	0.139
3	H	0.138
4	H	0.137
5	C	-0.494
6	H	0.138
7	H	0.135
8	H	0.142
9	C	-0.402
10	H	0.133
11	H	0.131
12	C	-0.290
13	H	0.116
14	H	0.119
15	C	-0.139
16	H	0.088
17	C	0.231
18	H	0.127

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.013	0.162	0.035	0.167
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.860	0.241	-0.566
y	0.241	-38.889	0.087
z	-0.566	0.087	-40.702

Traceless
	x	y	z
x	0.936	0.241	-0.566
y	0.241	0.891	0.087
z	-0.566	0.087	-1.827

Polar
3z²-r²	-3.655
x²-y²	0.030
xy	0.241
xz	-0.566
yz	0.087

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.680	1.045	-0.482
y	1.045	9.826	0.017
z	-0.482	0.017	7.422

<r²> (average value of r²) Å²

<r²>	227.321
(<r²>)^1/2	15.077

All results from a given calculation for C₆H₁₂ ((E)-3-methylpent-2-ene)

using model chemistry: BLYP/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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All results from a given calculation for C6H12 ((E)-3-methylpent-2-ene)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ ((E)-3-methylpent-2-ene)