CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-41.043757
Energy at 298.15K	-41.055616
Nuclear repulsion energy	130.987120

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3045	83.68
2	A	3132	3033	61.06
3	A	3120	3021	66.74
4	A	3116	3018	11.46
5	A	3110	3011	83.31
6	A	3080	2983	66.07
7	A	3074	2977	46.88
8	A	3070	2973	13.80
9	A	3030	2935	47.47
10	A	3023	2927	27.13
11	A	3018	2923	79.15
12	A	3012	2916	61.89
13	A	1728	1674	2.74
14	A	1519	1471	7.74
15	A	1513	1466	15.86
16	A	1510	1463	7.49
17	A	1504	1457	13.37
18	A	1501	1454	11.56
19	A	1498	1451	6.21
20	A	1492	1445	0.97
21	A	1437	1391	9.58
22	A	1427	1382	2.83
23	A	1420	1375	5.10
24	A	1390	1347	1.33
25	A	1353	1310	2.23
26	A	1280	1240	0.22
27	A	1241	1202	3.50
28	A	1143	1107	5.35
29	A	1097	1062	13.59
30	A	1093	1059	0.93
31	A	1073	1039	1.81
32	A	1048	1015	0.83
33	A	1016	984	6.12
34	A	992	961	10.08
35	A	928	899	1.85
36	A	874	846	29.41
37	A	793	768	3.66
38	A	745	721	2.34
39	A	541	524	6.69
40	A	480	464	4.79
41	A	388	376	0.47
42	A	310	301	0.78
43	A	302	292	0.23
44	A	225	218	0.18
45	A	185	179	1.67
46	A	119	115	0.21
47	A	98	95	1.22
48	A	58	57	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36125.7 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 34984.2 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 B3LYP/CEP-31G

A	B	C
0.19979	0.06512	0.05517

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.579	-0.352	0.248
H2	-2.897	-0.837	1.192
H3	-3.282	-0.693	-0.537
H4	-2.712	0.735	0.369
C5	-0.095	1.614	-0.076
H6	-1.119	2.008	0.012
H7	0.387	2.108	-0.941
H8	0.464	1.930	0.825
C9	2.374	-0.342	0.553
H10	2.023	-0.831	1.479
H11	2.567	0.722	0.782
C12	1.321	-0.503	-0.591
H13	1.715	-0.012	-1.503
H14	1.211	-1.576	-0.828
C15	-1.144	-0.740	-0.104
H16	-0.980	-1.816	-0.255
C17	-0.056	0.089	-0.245
H18	3.337	-0.802	0.264

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1076	1.1073	1.1012	3.1847	2.7850	4.0333	3.8476	4.9633	4.7881	5.2841	3.9928	4.6499	4.1261	1.5279	2.2255	2.6082	5.9336
H2	1.1076		1.7771	1.7830	3.9324	3.5557	4.8997	4.3686	5.3326	4.9277	5.6962	4.5913	5.4045	4.6367	2.1814	2.5930	3.3148	6.3025
H3	1.1073	1.7771		1.7849	3.9614	3.5037	4.6340	4.7718	5.7710	5.6764	6.1601	4.6073	5.1344	4.5880	2.1817	2.5758	3.3317	6.6678
H4	1.1012	1.7830	1.7849		2.7969	2.0707	3.6348	3.4243	5.2024	5.1090	5.2951	4.3271	4.8644	4.7080	2.2041	3.1454	2.8015	6.2421
C5	3.1847	3.9324	3.9614	2.7969		1.1006	1.1069	1.1067	3.2121	3.5892	2.9354	2.5986	2.8202	3.5280	2.5777	3.5467	1.5352	4.2104
H6	2.7850	3.5557	3.5037	2.0707	1.1006		1.7853	1.7810	4.2443	4.4811	3.9787	3.5528	3.7952	4.3564	2.7506	3.8353	2.2086	5.2734
H7	4.0333	4.8997	4.6340	3.6348	1.1069	1.7853		1.7770	3.4908	4.1443	3.1053	2.7958	2.5638	3.7773	3.3410	4.2119	2.1821	4.3152
H8	3.8476	4.3686	4.7718	3.4243	1.1067	1.7810	1.7770		2.9807	3.2377	2.4258	2.9430	3.2797	3.9477	3.2527	4.1576	2.1925	4.0040
C9	4.9633	5.3326	5.7710	5.2024	3.2121	4.2443	3.4908	2.9807		1.1049	1.1044	1.5632	2.1848	2.1872	3.6014	3.7526	2.5943	1.1055
H10	4.7881	4.9277	5.6764	5.1090	3.5892	4.4811	4.1443	3.2377	1.1049		1.7872	2.2099	3.1083	2.5563	3.5414	3.6050	2.8531	1.7905
H11	5.2841	5.6962	6.1601	5.2951	2.9354	3.9787	3.1053	2.4258	1.1044	1.7872		2.2215	2.5466	3.1157	4.0855	4.4829	2.8871	1.7837
C12	3.9928	4.5913	4.6073	4.3271	2.5986	3.5528	2.7958	2.9430	1.5632	2.2099	2.2215		1.1087	1.1043	2.5243	2.6709	1.5387	2.2094
H13	4.6499	5.4045	5.1344	4.8644	2.8202	3.7952	2.5638	3.2797	2.1848	3.1083	2.5466	1.1087		1.7770	3.2655	3.4752	2.1749	2.5254
H14	4.1261	4.6367	4.5880	4.7080	3.5280	4.3564	3.7773	3.9477	2.1872	2.5563	3.1157	1.1043	1.7770		2.6020	2.2778	2.1720	2.5119
C15	1.5279	2.1814	2.1817	2.2041	2.5777	2.7506	3.3410	3.2527	3.6014	3.5414	4.0855	2.5243	3.2655	2.6020		1.0984	1.3749	4.4965
H16	2.2255	2.5930	2.5758	3.1454	3.5467	3.8353	4.2119	4.1576	3.7526	3.6050	4.4829	2.6709	3.4752	2.2778	1.0984		2.1168	4.4652
C17	2.6082	3.3148	3.3317	2.8015	1.5352	2.2086	2.1821	2.1925	2.5943	2.8531	2.8871	1.5387	2.1749	2.1720	1.3749	2.1168		3.5447
H18	5.9336	6.3025	6.6678	6.2421	4.2104	5.2734	4.3152	4.0040	1.1055	1.7905	1.7837	2.2094	2.5254	2.5119	4.4965	4.4652	3.5447

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	114.877	C1	C15	C17	127.850
H2	C1	H3	106.706	H2	C1	H4	107.649
H2	C1	C15	110.707	H3	C1	H4	107.839
H3	C1	C15	110.753	H4	C1	C15	112.925
C5	C17	C12	115.422	C5	C17	C15	124.603
H6	C5	H7	107.946	H6	C5	H8	107.585
H6	C5	C17	112.808	H7	C5	H8	106.795
H7	C5	C17	110.313	H8	C5	C17	111.145
C9	C12	H13	108.512	C9	C12	H14	108.943
C9	C12	C17	113.507	H10	C9	H11	107.982
H10	C9	C12	110.671	H10	C9	H18	108.203
H11	C9	C12	111.609	H11	C9	H18	107.641
C12	C9	H18	110.600	C12	C17	C15	119.974
H13	C12	H14	106.834	H13	C12	C17	109.401
H14	C12	C17	109.425	H16	C15	C17	117.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.490
2	H	0.137
3	H	0.138
4	H	0.160
5	C	-0.367
6	H	0.158
7	H	0.135
8	H	0.138
9	C	-0.483
10	H	0.148
11	H	0.143
12	C	-0.360
13	H	0.114
14	H	0.163
15	C	-0.397
16	H	0.273
17	C	0.237
18	H	0.155

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

	x	y	z	Total
	0.104	0.173	0.048	0.207
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.399	0.256	-0.841
y	0.256	-38.180	0.035
z	-0.841	0.035	-40.779

Traceless
	x	y	z
x	1.080	0.256	-0.841
y	0.256	1.409	0.035
z	-0.841	0.035	-2.489

Polar
3z²-r²	-4.978
x²-y²	-0.219
xy	0.256
xz	-0.841
yz	0.035

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

	x	y	z
x	12.331	1.216	-0.372
y	1.216	9.467	0.018
z	-0.372	0.018	7.260

<r²> (average value of r²) Å²

<r²>	189.822
(<r²>)^1/2	13.778

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

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