CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-235.526056
Energy at 298.15K	-235.537883
Nuclear repulsion energy	235.932980

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3041	34.38
2	A	3068	3036	30.75
3	A	3057	3026	27.15
4	A	3055	3023	31.67
5	A	3050	3018	3.08
6	A	3011	2980	20.29
7	A	3007	2976	17.41
8	A	3002	2971	14.31
9	A	2977	2946	27.21
10	A	2961	2930	17.46
11	A	2958	2927	45.31
12	A	2939	2909	32.16
13	A	1694	1676	1.60
14	A	1458	1443	2.64
15	A	1452	1437	7.50
16	A	1445	1430	2.99
17	A	1436	1421	5.10
18	A	1434	1419	9.66
19	A	1429	1414	1.30
20	A	1419	1405	0.50
21	A	1367	1353	3.77
22	A	1362	1348	2.36
23	A	1350	1336	0.73
24	A	1323	1310	2.03
25	A	1302	1288	4.37
26	A	1242	1230	0.29
27	A	1199	1187	4.99
28	A	1111	1099	8.22
29	A	1061	1050	2.73
30	A	1056	1045	5.55
31	A	1018	1007	0.50
32	A	1009	999	0.40
33	A	984	974	5.02
34	A	964	954	8.49
35	A	907	898	1.21
36	A	826	818	9.53
37	A	764	757	1.95
38	A	741	733	1.44
39	A	534	529	3.94
40	A	481	476	2.37
41	A	386	382	0.51
42	A	310	307	0.62
43	A	298	295	0.32
44	A	227	224	0.08
45	A	186	184	0.72
46	A	136	135	0.03
47	A	116	115	0.99
48	A	57	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35120.5 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 34758.8 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 PBEPBE/6-31G(2df,p)

A	B	C
0.20589	0.06683	0.05661

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.536	-0.337	0.249
H2	-2.861	-0.837	1.180
H3	-3.234	-0.674	-0.539
H4	-2.683	0.744	0.386
C5	-0.085	1.599	-0.059
H6	-1.099	1.991	0.102
H7	0.332	2.099	-0.952
H8	0.535	1.926	0.794
C9	2.356	-0.336	0.544
H10	2.015	-0.822	1.473
H11	2.562	0.721	0.774
C12	1.304	-0.486	-0.571
H13	1.691	0.002	-1.487
H14	1.185	-1.556	-0.814
C15	-1.122	-0.707	-0.091
H16	-0.957	-1.781	-0.248
C17	-0.050	0.100	-0.225
H18	3.311	-0.801	0.248

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1054	1.1052	1.1001	3.1384	2.7396	3.9502	3.8536	4.9015	4.7374	5.2330	3.9299	4.5825	4.0575	1.5007	2.1972	2.5685	5.8654
H2	1.1054		1.7666	1.7785	3.8953	3.5016	4.8334	4.3948	5.2799	4.8847	5.6569	4.5321	5.3423	4.5680	2.1583	2.5611	3.2796	6.2422
H3	1.1052	1.7666		1.7805	3.9127	3.4738	4.5359	4.7687	5.7044	5.6230	6.1042	4.5424	5.0609	4.5146	2.1590	2.5490	3.2916	6.5932
H4	1.1001	1.7785	1.7805		2.7707	2.0352	3.5659	3.4523	5.1565	5.0700	5.2592	4.2814	4.8158	4.6578	2.1840	3.1245	2.7789	6.1914
C5	3.1384	3.8953	3.9127	2.7707		1.0992	1.1055	1.1047	3.1733	3.5520	2.9103	2.5573	2.7824	3.4837	2.5278	3.4956	1.5085	4.1694
H6	2.7396	3.5016	3.4738	2.0352	1.0992		1.7811	1.7760	4.1896	4.4144	3.9326	3.5166	3.7770	4.3172	2.7042	3.7910	2.1872	5.2213
H7	3.9502	4.8334	4.5359	3.5659	1.1055	1.7811		1.7672	3.5028	4.1529	3.1386	2.7884	2.5552	3.7558	3.2750	4.1488	2.1612	4.3269
H8	3.8536	4.3948	4.7687	3.4523	1.1047	1.7760	1.7672		2.9150	3.1937	2.3575	2.8764	3.2001	3.8903	3.2341	4.1297	2.1718	3.9290
C9	4.9015	5.2799	5.7044	5.1565	3.1733	4.1896	3.5028	2.9150		1.1023	1.1020	1.5403	2.1641	2.1694	3.5554	3.7003	2.5639	1.1020
H10	4.7374	4.8847	5.6230	5.0700	3.5520	4.4144	4.1529	3.1937	1.1023		1.7804	2.1895	3.0896	2.5416	3.5072	3.5654	2.8280	1.7837
H11	5.2330	5.6569	6.1042	5.2592	2.9103	3.9326	3.1386	2.3575	1.1020	1.7804		2.2021	2.5276	3.0996	4.0446	4.4372	2.8648	1.7764
C12	3.9299	4.5321	4.5424	4.2814	2.5573	3.5166	2.7884	2.8764	1.5403	2.1895	2.2021		1.1080	1.1037	2.4831	2.6256	1.5156	2.1897
H13	4.5825	5.3423	5.0609	4.8158	2.7824	3.7770	2.5552	3.2001	2.1641	3.0896	2.5276	1.1080		1.7712	3.2192	3.4244	2.1522	2.5055
H14	4.0575	4.5680	4.5146	4.6578	3.4837	4.3172	3.7558	3.8903	2.1694	2.5416	3.0996	1.1037	1.7712		2.5626	2.2266	2.1480	2.4938
C15	1.5007	2.1583	2.1590	2.1840	2.5278	2.7042	3.2750	3.2341	3.5554	3.5072	4.0446	2.4831	3.2192	2.5626		1.0988	1.3481	4.4469
H16	2.1972	2.5611	2.5490	3.1245	3.4956	3.7910	4.1488	4.1297	3.7003	3.5654	4.4372	2.6256	3.4244	2.2266	1.0988		2.0883	4.4068
C17	2.5685	3.2796	3.2916	2.7789	1.5085	2.1872	2.1612	2.1718	2.5639	2.8280	2.8648	1.5156	2.1522	2.1480	1.3481	2.0883		3.5114
H18	5.8654	6.2422	6.5932	6.1914	4.1694	5.2213	4.3269	3.9290	1.1020	1.7837	1.7764	2.1897	2.5055	2.4938	4.4469	4.4068	3.5114

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	114.516	C1	C15	C17	128.666
H2	C1	H3	106.096	H2	C1	H4	107.490
H2	C1	C15	110.919	H3	C1	H4	107.681
H3	C1	C15	110.985	H4	C1	C15	113.328
C5	C17	C12	115.480	C5	C17	C15	124.385
H6	C5	H7	107.779	H6	C5	H8	107.388
H6	C5	C17	113.087	H7	C5	H8	106.176
H7	C5	C17	110.598	H8	C5	C17	111.485
C9	C12	H13	108.500	C9	C12	H14	109.153
C9	C12	C17	114.066	H10	C9	H11	107.746
H10	C9	C12	110.812	H10	C9	H18	108.037
H11	C9	C12	111.826	H11	C9	H18	107.411
C12	C9	H18	110.841	C12	C17	C15	120.135
H13	C12	H14	106.420	H13	C12	C17	109.251
H14	C12	C17	109.171	H16	C15	C17	116.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.472
2	H	0.136
3	H	0.135
4	H	0.128
5	C	-0.517
6	H	0.131
7	H	0.132
8	H	0.137
9	C	-0.404
10	H	0.129
11	H	0.127
12	C	-0.286
13	H	0.107
14	H	0.108
15	C	-0.135
16	H	0.078
17	C	0.341
18	H	0.123

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

	x	y	z	Total
	0.023	0.160	0.031	0.165
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.497	0.268	-0.601
y	0.268	-38.556	0.033
z	-0.601	0.033	-40.352

Traceless
	x	y	z
x	0.957	0.268	-0.601
y	0.268	0.868	0.033
z	-0.601	0.033	-1.825

Polar
3z²-r²	-3.650
x²-y²	0.059
xy	0.268
xz	-0.601
yz	0.033

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

	x	y	z
x	13.150	0.946	-0.453
y	0.946	10.112	0.016
z	-0.453	0.016	7.819

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

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