CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-235.940183
Energy at 298.15K	-235.952205
HF Energy	-235.940183
Nuclear repulsion energy	236.938914

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3021	50.00
2	A	3120	3012	25.30
3	A	3105	2998	3.03
4	A	3099	2992	39.47
5	A	3093	2986	39.89
6	A	3060	2955	23.18
7	A	3056	2951	14.03
8	A	3053	2947	22.08
9	A	3031	2926	31.42
10	A	3022	2917	20.33
11	A	3017	2912	48.52
12	A	3000	2896	33.37
13	A	1730	1671	2.35
14	A	1512	1460	3.71
15	A	1507	1454	11.22
16	A	1502	1450	4.77
17	A	1495	1443	11.03
18	A	1492	1441	8.46
19	A	1488	1437	4.42
20	A	1481	1430	0.54
21	A	1425	1376	5.70
22	A	1422	1373	1.61
23	A	1413	1364	2.44
24	A	1386	1338	1.56
25	A	1357	1310	4.00
26	A	1291	1246	0.14
27	A	1234	1191	3.08
28	A	1143	1103	6.77
29	A	1099	1061	7.74
30	A	1089	1051	0.26
31	A	1066	1029	1.63
32	A	1045	1008	1.09
33	A	1009	974	3.54
34	A	989	955	8.05
35	A	926	894	1.60
36	A	854	825	12.83
37	A	794	767	1.44
38	A	752	726	1.50
39	A	557	537	5.12
40	A	494	477	3.30
41	A	403	389	0.39
42	A	320	309	0.61
43	A	308	297	0.27
44	A	234	225	0.10
45	A	189	182	1.19
46	A	127	122	0.09
47	A	110	106	0.97
48	A	67	65	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36046.7 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 34799.5 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/TZVP

A	B	C
0.20872	0.06710	0.05685

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.646	-0.133	0.002
H2	3.211	-0.502	-0.846
H3	3.183	-0.478	0.883
H4	2.693	0.955	-0.025
C5	-0.041	1.491	-0.003
H6	0.932	1.978	-0.016
H7	-0.566	1.852	0.896
H8	-0.598	1.845	-0.861
C9	-2.521	-0.066	-0.023
H10	-2.669	0.589	-0.861
H11	-2.693	0.545	0.891
C12	-1.229	-0.835	0.015
H13	-1.216	-1.479	0.891
H14	-1.191	-1.505	-0.839
C15	1.249	-0.655	-0.022
H16	1.179	-1.754	-0.026
C17	0.080	-0.013	0.019
H18	-3.373	-0.774	-0.023

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0838	1.0883	1.0895	3.1387	2.7187	3.8797	3.8954	5.1667	5.4322	5.4541	3.9379	4.1846	4.1606	1.4914	2.1862	2.5687	6.0525
H2	1.0838		1.7292	1.7508	3.9057	3.4687	4.7790	4.4737	5.8066	5.9800	6.2423	4.5350	4.8542	4.5147	2.1335	2.5235	3.2849	6.6404
H3	1.0883	1.7292		1.7663	3.8799	3.4507	4.4142	4.7678	5.7900	6.1989	5.9643	4.5110	4.5111	4.8118	2.1428	2.5435	3.2548	6.6248
H4	1.0895	1.7508	1.7663		2.7861	2.0366	3.5036	3.5102	5.3132	5.4394	5.4789	4.3121	4.6952	4.6697	2.1635	3.1037	2.7875	6.3080
C5	3.1387	3.9057	3.8799	2.7861		1.0883	1.1018	1.0826	2.9281	2.9082	2.9540	2.6118	3.3161	3.3164	2.5035	3.4660	1.5083	4.0290
H6	2.7187	3.4687	3.4507	2.0366	1.0883		1.7583	1.7529	4.0126	3.9512	4.0020	3.5477	4.1696	4.1617	2.6522	3.7398	2.1659	5.1097
H7	3.8797	4.7790	4.4142	3.5036	1.1018	1.7583		1.7570	2.8888	3.0177	2.4963	2.9046	3.3937	3.8307	3.2283	4.1103	2.1595	3.9523
H8	3.8954	4.4737	4.7678	3.5102	1.0826	1.7529	1.7570		2.8372	2.4219	3.0243	2.8890	3.8073	3.4022	3.2192	4.0990	2.1640	3.9066
C9	5.1667	5.8066	5.7900	5.3132	2.9281	4.0126	2.8888	2.8372		1.0741	1.1134	1.5035	2.1294	2.1226	3.8152	4.0662	2.6013	1.1080
H10	5.4322	5.9800	6.1989	5.4394	2.9082	3.9512	3.0177	2.4219	1.0741		1.7535	2.2064	3.0753	2.5633	4.1953	4.5815	2.9482	1.7486
H11	5.4541	6.2423	5.9643	5.4789	2.9540	4.0020	2.4963	3.0243	1.1134	1.7535		2.1943	2.5057	3.0749	4.2203	4.5950	2.9596	1.7434
C12	3.9379	4.5350	4.5110	4.3121	2.6118	3.5477	2.9046	2.8890	1.5035	2.2064	2.1943		1.0871	1.0865	2.4848	2.5776	1.5458	2.1448
H13	4.1846	4.8542	4.5111	4.6952	3.3161	4.1696	3.3937	3.8073	2.1294	3.0753	2.5057	1.0871		1.7304	2.7541	2.5785	2.1419	2.4462
H14	4.1606	4.5147	4.8118	4.6697	3.3164	4.1617	3.8307	3.4022	2.1226	2.5633	3.0749	1.0865	1.7304		2.7099	2.5178	2.1399	2.4416
C15	1.4914	2.1335	2.1428	2.1635	2.5035	2.6522	3.2283	3.2192	3.8152	4.1953	4.2203	2.4848	2.7541	2.7099		1.1007	1.3346	4.6231
H16	2.1862	2.5235	2.5435	3.1037	3.4660	3.7398	4.1103	4.0990	4.0662	4.5815	4.5950	2.5776	2.5785	2.5178	1.1007		2.0593	4.6557
C17	2.5687	3.2849	3.2548	2.7875	1.5083	2.1659	2.1595	2.1640	2.6013	2.9482	2.9596	1.5458	2.1419	2.1399	1.3346	2.0593		3.5358
H18	6.0525	6.6404	6.6248	6.3080	4.0290	5.1097	3.9523	3.9066	1.1080	1.7486	1.7434	2.1448	2.4462	2.4416	4.6231	4.6557	3.5358

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	114.155	C1	C15	C17	130.636
H2	C1	H3	105.512	H2	C1	H4	107.335
H2	C1	C15	110.889	H3	C1	H4	108.390
H3	C1	C15	111.366	H4	C1	C15	112.989
C5	C17	C12	117.549	C5	C17	C15	123.321
H6	C5	H7	106.800	H6	C5	H8	107.699
H6	C5	C17	112.034	H7	C5	H8	107.090
H7	C5	C17	110.694	H8	C5	C17	112.237
C9	C12	H13	109.516	C9	C12	H14	109.013
C9	C12	C17	117.087	H10	C9	H11	106.557
H10	C9	C12	116.754	H10	C9	H18	106.500
H11	C9	C12	113.120	H11	C9	H18	103.404
C12	C9	H18	109.489	C12	C17	C15	119.053
H13	C12	H14	105.520	H13	C12	C17	107.604
H14	C12	C17	107.481	H16	C15	C17	115.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.375
2	H	0.122
3	H	0.122
4	H	0.116
5	C	-0.406
6	H	0.121
7	H	0.120
8	H	0.137
9	C	-0.366
10	H	0.112
11	H	0.117
12	C	-0.197
13	H	0.114
14	H	0.112
15	C	-0.076
16	H	0.105
17	C	0.001
18	H	0.121

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

	x	y	z	Total
	0.027	0.171	0.027	0.175
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.676	0.155	-0.685
y	0.155	-39.493	0.074
z	-0.685	0.074	-41.702

Traceless
	x	y	z
x	0.921	0.155	-0.685
y	0.155	1.197	0.074
z	-0.685	0.074	-2.118

Polar
3z²-r²	-4.236
x²-y²	-0.184
xy	0.155
xz	-0.685
yz	0.074

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

	x	y	z
x	13.673	1.108	-0.349
y	1.108	10.730	-0.035
z	-0.349	-0.035	8.765

<r²> (average value of r²) Å²

<r²>	223.901
(<r²>)^1/2	14.963

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

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

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