CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.514851
Energy at 298.15K	-235.526657
Nuclear repulsion energy	235.334911

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3054	26.22
2	A	3067	3049	34.60
3	A	3053	3035	29.67
4	A	3051	3033	32.15
5	A	3048	3030	2.62
6	A	3011	2994	18.93
7	A	3006	2989	17.82
8	A	3000	2982	14.59
9	A	2970	2952	30.50
10	A	2957	2940	20.08
11	A	2953	2936	49.70
12	A	2936	2919	35.92
13	A	1695	1685	1.80
14	A	1430	1422	3.88
15	A	1421	1413	7.59
16	A	1414	1406	3.55
17	A	1408	1400	5.42
18	A	1404	1396	10.78
19	A	1401	1392	2.44
20	A	1392	1384	0.75
21	A	1358	1350	3.00
22	A	1345	1337	2.76
23	A	1337	1329	0.70
24	A	1304	1296	2.91
25	A	1296	1288	2.52
26	A	1231	1224	0.34
27	A	1196	1189	5.24
28	A	1107	1100	9.23
29	A	1056	1050	0.89
30	A	1050	1043	6.76
31	A	1005	999	0.28
32	A	999	994	1.75
33	A	979	973	5.51
34	A	960	954	9.18
35	A	904	899	0.97
36	A	818	813	10.45
37	A	765	760	2.23
38	A	744	739	1.52
39	A	535	532	4.64
40	A	480	477	2.98
41	A	386	384	0.53
42	A	310	308	0.60
43	A	296	294	0.25
44	A	223	222	0.11
45	A	187	186	0.92
46	A	141	140	0.03
47	A	113	113	1.22
48	A	53	53	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34930.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34728.2 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 PBEPBE/cc-pVDZ

A	B	C
0.20517	0.06656	0.05637

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.539	-0.340	0.248
H2	-2.869	-0.843	1.183
H3	-3.241	-0.677	-0.545
H4	-2.686	0.748	0.386
C5	-0.092	1.600	-0.058
H6	-1.112	1.989	0.114
H7	0.318	2.107	-0.959
H8	0.538	1.933	0.795
C9	2.362	-0.336	0.542
H10	2.024	-0.828	1.478
H11	2.572	0.727	0.778
C12	1.308	-0.484	-0.569
H13	1.693	0.010	-1.492
H14	1.186	-1.559	-0.818
C15	-1.124	-0.711	-0.090
H16	-0.951	-1.792	-0.248
C17	-0.048	0.102	-0.225
H18	3.323	-0.801	0.241

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1121	1.1120	1.1069	3.1379	2.7346	3.9503	3.8641	4.9098	4.7503	5.2474	3.9358	4.5894	4.0619	1.5010	2.2077	2.5730	5.8800
H2	1.1121		1.7759	1.7893	3.9022	3.5004	4.8427	4.4121	5.2952	4.9021	5.6775	4.5449	5.3577	4.5790	2.1646	2.5748	3.2915	6.2640
H3	1.1120	1.7759		1.7911	3.9170	3.4751	4.5373	4.7844	5.7178	5.6419	6.1245	4.5536	5.0711	4.5224	2.1652	2.5636	3.3016	6.6121
H4	1.1069	1.7893	1.7911		2.7668	2.0227	3.5610	3.4594	5.1661	5.0853	5.2726	4.2882	4.8224	4.6659	2.1901	3.1408	2.7839	6.2077
C5	3.1379	3.9022	3.9170	2.7668		1.1057	1.1121	1.1114	3.1832	3.5678	2.9250	2.5622	2.7881	3.4916	2.5316	3.5043	1.5088	4.1855
H6	2.7346	3.5004	3.4751	2.0227	1.1057		1.7920	1.7865	4.2030	4.4306	3.9505	3.5274	3.7909	4.3292	2.7079	3.8016	2.1933	5.2418
H7	3.9503	4.8427	4.5373	3.5610	1.1121	1.7920		1.7770	3.5220	4.1788	3.1630	2.8008	2.5642	3.7699	3.2825	4.1611	2.1668	4.3510
H8	3.8641	4.4121	4.7844	3.4594	1.1114	1.7865	1.7770		2.9222	3.2081	2.3640	2.8797	3.2037	3.9002	3.2459	4.1445	2.1767	3.9415
C9	4.9098	5.2952	5.7178	5.1661	3.1832	4.2030	3.5220	2.9222		1.1096	1.1092	1.5385	2.1690	2.1740	3.5631	3.7043	2.5675	1.1090
H10	4.7503	4.9021	5.6419	5.0853	3.5678	4.4306	4.1788	3.2081	1.1096		1.7906	2.1953	3.1030	2.5503	3.5188	3.5719	2.8385	1.7938
H11	5.2474	5.6775	6.1245	5.2726	2.9250	3.9505	3.1630	2.3640	1.1092	1.7906		2.2084	2.5378	3.1131	4.0598	4.4506	2.8746	1.7856
C12	3.9358	4.5449	4.5536	4.2882	2.5622	3.5274	2.8008	2.8797	1.5385	2.1953	2.2084		1.1149	1.1103	2.4899	2.6306	1.5173	2.1946
H13	4.5894	5.3577	5.0711	4.8224	2.7881	3.7909	2.5642	3.2037	2.1690	3.1030	2.5378	1.1149		1.7809	3.2286	3.4330	2.1559	2.5134
H14	4.0619	4.5790	4.5224	4.6659	3.4916	4.3292	3.7699	3.9002	2.1740	2.5503	3.1131	1.1103	1.7809		2.5666	2.2244	2.1524	2.5023
C15	1.5010	2.1646	2.1652	2.1901	2.5316	2.7079	3.2825	3.2459	3.5631	3.5188	4.0598	2.4899	3.2286	2.5666		1.1058	1.3548	4.4607
H16	2.2077	2.5748	2.5636	3.1408	3.5043	3.8016	4.1611	4.1445	3.7043	3.5719	4.4506	2.6306	3.4330	2.2244	1.1058		2.0975	4.4149
C17	2.5730	3.2915	3.3016	2.7839	1.5088	2.1933	2.1668	2.1767	2.5675	2.8385	2.8746	1.5173	2.1559	2.1524	1.3548	2.0975		3.5214
H18	5.8800	6.2640	6.6121	6.2077	4.1855	5.2418	4.3510	3.9415	1.1090	1.7938	1.7856	2.1946	2.5134	2.5023	4.4607	4.4149	3.5214

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	114.912	C1	C15	C17	128.501
H2	C1	H3	105.962	H2	C1	H4	107.477
H2	C1	C15	110.985	H3	C1	H4	107.645
H3	C1	C15	111.041	H4	C1	C15	113.372
C5	C17	C12	115.712	C5	C17	C15	124.190
H6	C5	H7	107.801	H6	C5	H8	107.378
H6	C5	C17	113.148	H7	C5	H8	106.107
H7	C5	C17	110.617	H8	C5	C17	111.456
C9	C12	H13	108.606	C9	C12	H14	109.249
C9	C12	C17	114.320	H10	C9	H11	107.611
H10	C9	C12	110.958	H10	C9	H18	107.908
H11	C9	C12	112.018	H11	C9	H18	107.215
C12	C9	H18	110.937	C12	C17	C15	120.098
H13	C12	H14	106.327	H13	C12	C17	109.019
H14	C12	C17	109.017	H16	C15	C17	116.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.014
2	H	0.045
3	H	0.044
4	H	0.026
5	C	-0.001
6	H	0.027
7	H	0.039
8	H	0.045
9	C	-0.059
10	H	0.033
11	H	0.032
12	C	-0.009
13	H	0.023
14	H	0.009
15	C	-0.088
16	H	-0.027
17	C	-0.153
18	H	0.028

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

	x	y	z	Total
	0.009	0.193	0.035	0.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.821	0.278	-0.640
y	0.278	-39.046	0.059
z	-0.640	0.059	-41.051

Traceless
	x	y	z
x	1.227	0.278	-0.640
y	0.278	0.890	0.059
z	-0.640	0.059	-2.118

Polar
3z²-r²	-4.235
x²-y²	0.225
xy	0.278
xz	-0.640
yz	0.059

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

	x	y	z
x	13.576	0.997	-0.484
y	0.997	10.512	0.030
z	-0.484	0.030	8.015

<r²> (average value of r²) Å²

<r²>	225.606
(<r²>)^1/2	15.020

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

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