CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-235.779577
Energy at 298.15K	-235.791782
HF Energy	-235.779577
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3015	37.38
2	A	3171	3007	39.47
3	A	3156	2994	4.87
4	A	3154	2992	35.58
5	A	3151	2988	36.61
6	A	3118	2958	30.07
7	A	3116	2956	20.02
8	A	3108	2948	13.41
9	A	3072	2914	28.96
10	A	3063	2906	14.30
11	A	3060	2903	52.46
12	A	3047	2890	36.17
13	A	1795	1703	1.53
14	A	1551	1471	1.88
15	A	1545	1465	14.88
16	A	1541	1461	2.64
17	A	1532	1453	7.91
18	A	1528	1449	8.73
19	A	1524	1446	4.36
20	A	1515	1437	1.48
21	A	1461	1386	4.10
22	A	1458	1383	2.82
23	A	1444	1370	2.65
24	A	1414	1341	1.38
25	A	1388	1317	4.15
26	A	1312	1244	0.19
27	A	1260	1195	3.62
28	A	1167	1107	5.35
29	A	1119	1061	7.78
30	A	1113	1056	1.94
31	A	1084	1028	1.01
32	A	1063	1009	0.59
33	A	1039	985	2.80
34	A	1015	963	8.25
35	A	952	903	1.52
36	A	878	833	12.68
37	A	814	772	1.85
38	A	769	729	1.49
39	A	561	533	4.17
40	A	500	474	2.57
41	A	419	398	0.34
42	A	329	312	0.24
43	A	319	303	0.65
44	A	270	256	0.08
45	A	200	190	0.91
46	A	148	141	0.15
47	A	115	109	0.78
48	A	81	77	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36807.7 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 34912.1 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 wB97X-D/6-31G*

A	B	C
0.20901	0.06734	0.05712

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.527	-0.336	0.252
H2	-2.838	-0.837	1.178
H3	-3.218	-0.668	-0.533
H4	-2.673	0.737	0.393
C5	-0.084	1.595	-0.061
H6	-1.093	1.992	0.068
H7	0.359	2.086	-0.937
H8	0.506	1.908	0.809
C9	2.342	-0.332	0.548
H10	1.980	-0.791	1.474
H11	2.558	0.721	0.755
C12	1.303	-0.488	-0.571
H13	1.689	-0.006	-1.480
H14	1.190	-1.553	-0.807
C15	-1.114	-0.704	-0.095
H16	-0.950	-1.771	-0.253
C17	-0.052	0.098	-0.230
H18	3.285	-0.815	0.273

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0972	1.0971	1.0927	3.1298	2.7409	3.9512	3.8138	4.8775	4.6921	5.2186	3.9200	4.5702	4.0515	1.5012	2.1905	2.5588	5.8317
H2	1.0972		1.7603	1.7667	3.8773	3.5044	4.8206	4.3420	5.2422	4.8278	5.6328	4.5083	5.3152	4.5470	2.1476	2.5461	3.2586	6.1898
H3	1.0971	1.7603		1.7688	3.8939	3.4571	4.5324	4.7224	5.6735	5.5736	6.0791	4.5242	5.0413	4.5038	2.1497	2.5372	3.2715	6.5543
H4	1.0927	1.7667	1.7688		2.7643	2.0434	3.5750	3.4127	5.1294	5.0156	5.2438	4.2702	4.8049	4.6477	2.1786	3.1103	2.7689	6.1578
C5	3.1298	3.8773	3.8939	2.7643		1.0919	1.0975	1.0968	3.1577	3.5095	2.9012	2.5544	2.7790	3.4768	2.5191	3.4808	1.5076	4.1562
H6	2.7409	3.5044	3.4571	2.0434	1.0919		1.7688	1.7643	4.1751	4.3788	3.9275	3.5074	3.7592	4.3063	2.7012	3.7794	2.1827	5.2051
H7	3.9512	4.8206	4.5324	3.5750	1.0975	1.7688		1.7608	3.4612	4.0888	3.0925	2.7658	2.5374	3.7341	3.2650	4.1298	2.1500	4.2938
H8	3.8138	4.3420	4.7224	3.4127	1.0968	1.7643	1.7608		2.9082	3.1472	2.3721	2.8778	3.2099	3.8802	3.2034	4.0965	2.1605	3.9278
C9	4.8775	5.2422	5.6735	5.1294	3.1577	4.1751	3.4612	2.9082		1.0952	1.0949	1.5348	2.1554	2.1571	3.5340	3.6805	2.5528	1.0950
H10	4.6921	4.8278	5.5736	5.0156	3.5095	4.3788	4.0888	3.1472	1.0952		1.7713	2.1757	3.0709	2.5317	3.4702	3.5397	2.7968	1.7738
H11	5.2186	5.6328	6.0791	5.2438	2.9012	3.9275	3.0925	2.3721	1.0949	1.7713		2.1906	2.5065	3.0796	4.0295	4.4199	2.8587	1.7661
C12	3.9200	4.5083	4.5242	4.2702	2.5544	3.5074	2.7658	2.8778	1.5348	2.1757	2.1906		1.0996	1.0960	2.4719	2.6117	1.5145	2.1792
H13	4.5702	5.3152	5.0413	4.8049	2.7790	3.7592	2.5374	3.2099	2.1554	3.0709	2.5065	1.0996		1.7592	3.2032	3.4040	2.1459	2.5050
H14	4.0515	4.5470	4.5038	4.6477	3.4768	4.3063	3.7341	3.8802	2.1571	2.5317	3.0796	1.0960	1.7592		2.5557	2.2212	2.1441	2.4701
C15	1.5012	2.1476	2.1497	2.1786	2.5191	2.7012	3.2650	3.2034	3.5340	3.4702	4.0295	2.4719	3.2032	2.5557		1.0907	1.3371	4.4154
H16	2.1905	2.5461	2.5372	3.1103	3.4808	3.7794	4.1298	4.0965	3.6805	3.5397	4.4199	2.6117	3.4040	2.2212	1.0907		2.0732	4.3735
C17	2.5588	3.2586	3.2715	2.7689	1.5076	2.1827	2.1500	2.1605	2.5528	2.7968	2.8587	1.5145	2.1459	2.1441	1.3371	2.0732		3.4956
H18	5.8317	6.1898	6.5543	6.1578	4.1562	5.2051	4.2938	3.9278	1.0950	1.7738	1.7661	2.1792	2.5050	2.4701	4.4154	4.3735	3.4956

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	114.445	C1	C15	C17	128.634
H2	C1	H3	106.693	H2	C1	H4	107.562
H2	C1	C15	110.523	H3	C1	H4	107.760
H3	C1	C15	110.699	H4	C1	C15	113.322
C5	C17	C12	115.398	C5	C17	C15	124.537
H6	C5	H7	107.781	H6	C5	H8	107.438
H6	C5	C17	113.242	H7	C5	H8	106.723
H7	C5	C17	110.247	H8	C5	C17	111.128
C9	C12	H13	108.676	C9	C12	H14	109.015
C9	C12	C17	113.686	H10	C9	H11	107.959
H10	C9	C12	110.521	H10	C9	H18	108.168
H11	C9	C12	111.730	H11	C9	H18	107.511
C12	C9	H18	110.810	C12	C17	C15	120.066
H13	C12	H14	106.497	H13	C12	C17	109.326
H14	C12	C17	109.390	H16	C15	C17	116.920

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.538
2	H	0.173
3	H	0.173
4	H	0.167
5	C	-0.563
6	H	0.171
7	H	0.167
8	H	0.176
9	C	-0.496
10	H	0.167
11	H	0.162
12	C	-0.358
13	H	0.156
14	H	0.159
15	C	-0.193
16	H	0.140
17	C	0.171
18	H	0.165

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

	x	y	z	Total
	0.052	0.149	0.053	0.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.340	0.213	-0.649
y	0.213	-38.299	0.050
z	-0.649	0.050	-40.443

Traceless
	x	y	z
x	1.031	0.213	-0.649
y	0.213	1.093	0.050
z	-0.649	0.050	-2.123

Polar
3z²-r²	-4.246
x²-y²	-0.041
xy	0.213
xz	-0.649
yz	0.050

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

	x	y	z
x	12.047	1.042	-0.471
y	1.042	9.453	-0.008
z	-0.471	-0.008	7.276

<r²> (average value of r²) Å²

<r²>	222.376
(<r²>)^1/2	14.912

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

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