CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.597880
Energy at 298.15K	-235.609683
HF Energy	-235.597880
Nuclear repulsion energy	236.436415

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3025	36.17
2	A	3057	3020	28.92
3	A	3042	3005	32.01
4	A	3039	3002	16.66
5	A	3039	3002	17.24
6	A	3000	2964	18.57
7	A	2994	2958	17.68
8	A	2992	2956	13.13
9	A	2969	2933	30.27
10	A	2956	2920	20.15
11	A	2953	2917	47.32
12	A	2933	2897	32.27
13	A	1681	1660	2.25
14	A	1455	1438	4.17
15	A	1449	1432	9.35
16	A	1443	1425	3.67
17	A	1435	1417	8.64
18	A	1432	1415	11.08
19	A	1428	1411	3.08
20	A	1420	1403	0.58
21	A	1367	1350	4.41
22	A	1363	1347	4.80
23	A	1352	1336	2.38
24	A	1327	1311	1.83
25	A	1302	1286	2.45
26	A	1241	1226	0.21
27	A	1199	1185	3.71
28	A	1108	1094	8.90
29	A	1060	1047	3.07
30	A	1055	1043	4.70
31	A	1019	1007	0.90
32	A	1005	993	1.06
33	A	982	970	5.32
34	A	962	950	9.12
35	A	904	894	1.48
36	A	820	810	11.79
37	A	765	756	1.88
38	A	740	731	1.60
39	A	536	529	4.96
40	A	480	475	3.29
41	A	387	382	0.50
42	A	310	307	0.63
43	A	298	294	0.28
44	A	222	219	0.13
45	A	184	182	1.09
46	A	131	130	0.07
47	A	108	107	0.98
48	A	60	59	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35032.9 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 34609.0 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/Def2TZVPP

A	B	C
0.20751	0.06700	0.05677

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.529	-0.342	0.251
H2	-2.848	-0.845	1.178
H3	-3.223	-0.674	-0.538
H4	-2.671	0.736	0.392
C5	-0.097	1.596	-0.056
H6	-1.114	1.978	0.090
H7	0.329	2.096	-0.942
H8	0.506	1.920	0.806
C9	2.353	-0.336	0.546
H10	2.007	-0.828	1.465
H11	2.559	0.716	0.784
C12	1.307	-0.476	-0.573
H13	1.690	0.023	-1.481
H14	1.190	-1.540	-0.827
C15	-1.116	-0.710	-0.094
H16	-0.947	-1.780	-0.258
C17	-0.050	0.101	-0.226
H18	3.306	-0.799	0.251

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1016	1.1015	1.0969	3.1252	2.7225	3.9410	3.8255	4.8908	4.7203	5.2239	3.9249	4.5748	4.0524	1.5000	2.1974	2.5629	5.8521
H2	1.1016		1.7642	1.7742	3.8794	3.4870	4.8196	4.3622	5.2638	4.8629	5.6413	4.5231	5.3301	4.5610	2.1529	2.5591	3.2699	6.2228
H3	1.1015	1.7642		1.7763	3.8933	3.4458	4.5220	4.7368	5.6905	5.6022	6.0917	4.5340	5.0510	4.5061	2.1536	2.5464	3.2811	6.5772
H4	1.0969	1.7742	1.7763		2.7513	2.0150	3.5535	3.4159	5.1401	5.0483	5.2451	4.2690	4.7997	4.6449	2.1786	3.1190	2.7674	6.1725
C5	3.1252	3.8794	3.8933	2.7513		1.0960	1.1019	1.1009	3.1780	3.5524	2.9212	2.5557	2.7745	3.4768	2.5215	3.4877	1.5062	4.1722
H6	2.7225	3.4870	3.4458	2.0150	1.0960		1.7770	1.7720	4.1933	4.4165	3.9451	3.5101	3.7618	4.3041	2.6941	3.7779	2.1811	5.2219
H7	3.9410	4.8196	4.5220	3.5535	1.1019	1.7770		1.7655	3.4967	4.1426	3.1393	2.7765	2.5384	3.7388	3.2676	4.1375	2.1535	4.3203
H8	3.8255	4.3622	4.7368	3.4159	1.1009	1.7720	1.7655		2.9277	3.2001	2.3802	2.8784	3.1987	3.8872	3.2181	4.1149	2.1644	3.9419
C9	4.8908	5.2638	5.6905	5.1401	3.1780	4.1933	3.4967	2.9277		1.0991	1.0984	1.5383	2.1620	2.1655	3.5473	3.6905	2.5613	1.0990
H10	4.7203	4.8629	5.6022	5.0483	3.5524	4.4165	4.1426	3.2001	1.0991		1.7763	2.1836	3.0826	2.5358	3.4923	3.5492	2.8199	1.7783
H11	5.2239	5.6413	6.0917	5.2451	2.9212	3.9451	3.1393	2.3802	1.0984	1.7763		2.1979	2.5224	3.0924	4.0384	4.4278	2.8643	1.7709
C12	3.9249	4.5231	4.5340	4.2690	2.5557	3.5101	2.7765	2.8784	1.5383	2.1836	2.1979		1.1045	1.1004	2.4803	2.6223	1.5141	2.1861
H13	4.5748	5.3301	5.0510	4.7997	2.7745	3.7618	2.5384	3.1987	2.1620	3.0826	2.5224	1.1045		1.7666	3.2144	3.4203	2.1464	2.5065
H14	4.0524	4.5610	4.5061	4.6449	3.4768	4.3041	3.7388	3.8872	2.1655	2.5358	3.0924	1.1004	1.7666		2.5578	2.2237	2.1424	2.4880
C15	1.5000	2.1529	2.1536	2.1786	2.5215	2.6941	3.2676	3.2181	3.5473	3.4923	4.0384	2.4803	3.2144	2.5578		1.0960	1.3455	4.4358
H16	2.1974	2.5591	2.5464	3.1190	3.4877	3.7779	4.1375	4.1149	3.6905	3.5492	4.4278	2.6223	3.4203	2.2237	1.0960		2.0838	4.3935
C17	2.5629	3.2699	3.2811	2.7674	1.5062	2.1811	2.1535	2.1644	2.5613	2.8199	2.8643	1.5141	2.1464	2.1424	1.3455	2.0838		3.5064
H18	5.8521	6.2228	6.5772	6.1725	4.1722	5.2219	4.3203	3.9419	1.0990	1.7783	1.7709	2.1861	2.5065	2.4880	4.4358	4.3935	3.5064

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	114.768	C1	C15	C17	128.411
H2	C1	H3	106.405	H2	C1	H4	107.611
H2	C1	C15	110.761	H3	C1	H4	107.802
H3	C1	C15	110.824	H4	C1	C15	113.140
C5	C17	C12	115.598	C5	C17	C15	124.214
H6	C5	H7	107.896	H6	C5	H8	107.528
H6	C5	C17	112.943	H7	C5	H8	106.546
H7	C5	C17	110.359	H8	C5	C17	111.291
C9	C12	H13	108.672	C9	C12	H14	109.175
C9	C12	C17	114.094	H10	C9	H11	107.867
H10	C9	C12	110.676	H10	C9	H18	108.003
H11	C9	C12	111.854	H11	C9	H18	107.402
C12	C9	H18	110.876	C12	C17	C15	120.188
H13	C12	H14	106.491	H13	C12	C17	109.106
H14	C12	C17	109.028	H16	C15	C17	116.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.214
2	H	0.085
3	H	0.085
4	H	0.068
5	C	-0.246
6	H	0.071
7	H	0.079
8	H	0.086
9	C	-0.255
10	H	0.082
11	H	0.076
12	C	-0.063
13	H	0.054
14	H	0.053
15	C	-0.102
16	H	0.058
17	C	0.007
18	H	0.078

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

	x	y	z	Total
	0.017	0.179	0.018	0.181
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.486	0.200	-0.673
y	0.200	-39.452	0.043
z	-0.673	0.043	-41.503

Traceless
	x	y	z
x	0.991	0.200	-0.673
y	0.200	1.042	0.043
z	-0.673	0.043	-2.033

Polar
3z²-r²	-4.067
x²-y²	-0.034
xy	0.200
xz	-0.673
yz	0.043

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

	x	y	z
x	14.605	0.961	-0.352
y	0.961	11.355	-0.005
z	-0.352	-0.005	9.250

<r²> (average value of r²) Å²

<r²>	224.314
(<r²>)^1/2	14.977

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

using model chemistry: PBEPBE/Def2TZVPP

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/Def2TZVPP

States and conformations

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