CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-235.654685
Energy at 298.15K	-235.666719
HF Energy	-235.654685
Nuclear repulsion energy	238.025984

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3025	37.74
2	A	3140	3018	26.90
3	A	3124	3003	5.11
4	A	3122	3000	32.03
5	A	3119	2997	32.62
6	A	3083	2963	20.13
7	A	3079	2959	18.81
8	A	3077	2958	11.01
9	A	3046	2928	29.13
10	A	3036	2918	16.81
11	A	3033	2915	46.82
12	A	3017	2899	31.22
13	A	1756	1687	2.23
14	A	1502	1443	4.50
15	A	1496	1438	10.30
16	A	1490	1432	3.73
17	A	1482	1424	10.21
18	A	1479	1421	10.23
19	A	1475	1417	3.50
20	A	1467	1410	0.61
21	A	1419	1364	4.03
22	A	1412	1357	5.08
23	A	1400	1346	3.12
24	A	1371	1317	1.75
25	A	1355	1302	2.12
26	A	1284	1234	0.20
27	A	1242	1194	3.46
28	A	1146	1101	7.90
29	A	1100	1058	3.93
30	A	1092	1049	4.04
31	A	1060	1019	1.27
32	A	1042	1001	1.18
33	A	1016	977	4.80
34	A	994	955	8.91
35	A	935	899	1.34
36	A	855	822	12.59
37	A	789	758	2.00
38	A	764	734	1.49
39	A	553	531	5.15
40	A	496	477	3.13
41	A	400	384	0.51
42	A	321	308	0.64
43	A	308	296	0.30
44	A	232	223	0.14
45	A	189	182	1.02
46	A	131	126	0.05
47	A	114	109	0.88
48	A	63	60	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36123.7 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 34718.5 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 HSEh1PBE/cc-pVTZ

A	B	C
0.21096	0.06785	0.05752

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.632	-0.121	0.002
H2	3.202	-0.486	-0.848
H3	3.172	-0.460	0.885
H4	2.667	0.968	-0.026
C5	-0.048	1.476	-0.002
H6	0.924	1.965	-0.013
H7	-0.576	1.833	0.895
H8	-0.609	1.827	-0.862
C9	-2.505	-0.061	-0.022
H10	-2.645	0.597	-0.864
H11	-2.670	0.549	0.888
C12	-1.220	-0.836	0.015
H13	-1.207	-1.480	0.892
H14	-1.180	-1.507	-0.841
C15	1.246	-0.656	-0.021
H16	1.182	-1.752	-0.024
C17	0.078	-0.019	0.019
H18	-3.361	-0.759	-0.022

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0863	1.0893	1.0896	3.1200	2.6963	3.8608	3.8782	5.1378	5.3958	5.4172	3.9179	4.1685	4.1435	1.4857	2.1826	2.5564	6.0271
H2	1.0863		1.7336	1.7539	3.8897	3.4489	4.7631	4.4574	5.7822	5.9465	6.2099	4.5185	4.8423	4.4995	2.1299	2.5218	3.2755	6.6202
H3	1.0893	1.7336		1.7675	3.8604	3.4266	4.3934	4.7508	5.7628	6.1654	5.9280	4.4927	4.4955	4.7977	2.1369	2.5403	3.2431	6.6020
H4	1.0896	1.7539	1.7675		2.7624	2.0082	3.4802	3.4878	5.2734	5.3904	5.4306	4.2852	4.6732	4.6468	2.1574	3.0988	2.7710	6.2704
C5	3.1200	3.8897	3.8604	2.7624		1.0885	1.0996	1.0848	2.8981	2.8740	2.9193	2.5922	3.2982	3.2996	2.4942	3.4548	1.5002	3.9963
H6	2.6963	3.4489	3.4266	2.0082	1.0885		1.7584	1.7572	3.9830	3.9157	3.9664	3.5278	4.1508	4.1440	2.6408	3.7264	2.1572	5.0777
H7	3.8608	4.7631	4.3934	3.4802	1.0996	1.7584		1.7568	2.8547	2.9837	2.4560	2.8834	3.3725	3.8128	3.2176	4.0974	2.1503	3.9135
H8	3.8782	4.4574	4.7508	3.4878	1.0848	1.7572	1.7568		2.8043	2.3787	2.9902	2.8691	3.7902	3.3827	3.2109	4.0885	2.1567	3.8687
C9	5.1378	5.7822	5.7628	5.2734	2.8981	3.9830	2.8547	2.8043		1.0778	1.1082	1.5017	2.1298	2.1259	3.7985	4.0570	2.5838	1.1045
H10	5.3958	5.9465	6.1654	5.3904	2.8740	3.9157	2.9837	2.3787	1.0778		1.7531	2.2042	3.0770	2.5644	4.1743	4.5689	2.9280	1.7499
H11	5.4172	6.2099	5.9280	5.4306	2.9193	3.9664	2.4560	2.9902	1.1082	1.7531		2.1876	2.5020	3.0725	4.1971	4.5791	2.9374	1.7372
C12	3.9179	4.5185	4.4927	4.2852	2.5922	3.5278	2.8834	2.8691	1.5017	2.2042	2.1876		1.0881	1.0884	2.4730	2.5711	1.5337	2.1429
H13	4.1685	4.8423	4.4955	4.6732	3.2982	4.1508	3.3725	3.7902	2.1298	3.0770	2.5020	1.0881		1.7334	2.7440	2.5729	2.1325	2.4485
H14	4.1435	4.4995	4.7977	4.6468	3.2996	4.1440	3.8128	3.3827	2.1259	2.5644	3.0725	1.0884	1.7334		2.6994	2.5120	2.1304	2.4469
C15	1.4857	2.1299	2.1369	2.1574	2.4942	2.6408	3.2176	3.2109	3.7985	4.1743	4.1971	2.4730	2.7440	2.6994		1.0982	1.3315	4.6085
H16	2.1826	2.5218	2.5403	3.0988	3.4548	3.7264	4.0974	4.0885	4.0570	4.5689	4.5791	2.5711	2.5729	2.5120	1.0982		2.0558	4.6506
C17	2.5564	3.2755	3.2431	2.7710	1.5002	2.1572	2.1503	2.1567	2.5838	2.9280	2.9374	1.5337	2.1325	2.1304	1.3315	2.0558		3.5178
H18	6.0271	6.6202	6.6020	6.2704	3.9963	5.0777	3.9135	3.8687	1.1045	1.7499	1.7372	2.1429	2.4485	2.4469	4.6085	4.6506	3.5178

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	114.450	C1	C15	C17	130.230
H2	C1	H3	105.655	H2	C1	H4	107.428
H2	C1	C15	110.852	H3	C1	H4	108.427
H3	C1	C15	111.239	H4	C1	C15	112.903
C5	C17	C12	117.382	C5	C17	C15	123.373
H6	C5	H7	106.953	H6	C5	H8	107.906
H6	C5	C17	111.897	H7	C5	H8	107.075
H7	C5	C17	110.661	H8	C5	C17	112.086
C9	C12	H13	109.611	C9	C12	H14	109.286
C9	C12	C17	116.682	H10	C9	H11	106.638
H10	C9	C12	116.453	H10	C9	H18	106.613
H11	C9	C12	113.039	H11	C9	H18	103.458
C12	C9	H18	109.670	C12	C17	C15	119.173
H13	C12	H14	105.580	H13	C12	C17	107.640
H14	C12	C17	107.461	H16	C15	C17	115.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.279
2	H	0.101
3	H	0.100
4	H	0.091
5	C	-0.289
6	H	0.096
7	H	0.096
8	H	0.099
9	C	-0.294
10	H	0.097
11	H	0.092
12	C	-0.150
13	H	0.086
14	H	0.084
15	C	-0.150
16	H	0.100
17	C	0.022
18	H	0.098

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

	x	y	z	Total
	-0.031	0.174	-0.014	0.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.056	-0.201	-0.680
y	-0.201	-38.954	-0.045
z	-0.680	-0.045	-41.085

Traceless
	x	y	z
x	0.963	-0.201	-0.680
y	-0.201	1.117	-0.045
z	-0.680	-0.045	-2.080

Polar
3z²-r²	-4.160
x²-y²	-0.102
xy	-0.201
xz	-0.680
yz	-0.045

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

	x	y	z
x	13.732	-0.954	-0.363
y	-0.954	10.730	-0.001
z	-0.363	-0.001	8.640

<r²> (average value of r²) Å²

<r²>	221.362
(<r²>)^1/2	14.878

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

using model chemistry: HSEh1PBE/cc-pVTZ

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: HSEh1PBE/cc-pVTZ

States and conformations

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