CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-235.591289
Energy at 298.15K	-235.603111
Nuclear repulsion energy	236.421876

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3038	37.68
2	A	3053	3032	30.08
3	A	3039	3018	33.33
4	A	3036	3015	18.35
5	A	3035	3014	17.18
6	A	2996	2975	20.16
7	A	2990	2970	19.31
8	A	2989	2969	13.19
9	A	2967	2947	30.27
10	A	2953	2933	20.29
11	A	2950	2930	47.68
12	A	2931	2910	33.03
13	A	1682	1670	2.05
14	A	1456	1446	4.11
15	A	1449	1439	8.97
16	A	1443	1433	3.51
17	A	1435	1425	8.08
18	A	1432	1422	10.95
19	A	1428	1418	2.80
20	A	1420	1410	0.60
21	A	1366	1357	4.18
22	A	1363	1353	4.44
23	A	1352	1343	2.15
24	A	1326	1317	1.86
25	A	1301	1292	2.49
26	A	1241	1233	0.22
27	A	1199	1190	3.74
28	A	1107	1100	8.77
29	A	1059	1052	3.55
30	A	1055	1048	4.49
31	A	1019	1012	0.75
32	A	1005	998	0.80
33	A	981	974	5.36
34	A	961	954	9.11
35	A	904	897	1.43
36	A	820	814	11.74
37	A	764	759	1.88
38	A	739	734	1.62
39	A	536	532	4.78
40	A	480	477	3.08
41	A	386	383	0.50
42	A	310	308	0.63
43	A	297	295	0.27
44	A	221	220	0.13
45	A	184	183	1.00
46	A	132	131	0.05
47	A	109	108	0.94
48	A	58	57	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35008.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 34766.7 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-pVTZ

A	B	C
0.20702	0.06704	0.05678

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.531	-0.338	0.249
H2	-2.856	-0.838	1.176
H3	-3.225	-0.673	-0.539
H4	-2.677	0.740	0.386
C5	-0.090	1.595	-0.059
H6	-1.103	1.982	0.102
H7	0.324	2.093	-0.951
H8	0.527	1.922	0.793
C9	2.356	-0.334	0.541
H10	2.020	-0.820	1.468
H11	2.561	0.721	0.771
C12	1.303	-0.484	-0.568
H13	1.683	0.005	-1.483
H14	1.182	-1.550	-0.810
C15	-1.119	-0.707	-0.090
H16	-0.950	-1.779	-0.247
C17	-0.050	0.099	-0.224
H18	3.307	-0.796	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		1.1022	1.1021	1.0969	3.1289	2.7287	3.9371	3.8417	4.8958	4.7358	5.2276	3.9225	4.5692	4.0470	1.4982	2.1954	2.5629	5.8561
H2	1.1022		1.7625	1.7739	3.8847	3.4897	4.8190	4.3826	5.2744	4.8842	5.6514	4.5232	5.3276	4.5560	2.1532	2.5577	3.2722	6.2335
H3	1.1021	1.7625		1.7759	3.8990	3.4590	4.5184	4.7528	5.6948	5.6176	6.0945	4.5318	5.0440	4.5018	2.1537	2.5462	3.2826	6.5798
H4	1.0969	1.7739	1.7759		2.7602	2.0249	3.5528	3.4393	5.1484	5.0659	5.2523	4.2713	4.8005	4.6442	2.1789	3.1188	2.7714	6.1796
C5	3.1289	3.8847	3.8990	2.7602		1.0959	1.1024	1.1016	3.1723	3.5518	2.9125	2.5536	2.7758	3.4753	2.5217	3.4868	1.5054	4.1650
H6	2.7287	3.4897	3.4590	2.0249	1.0959		1.7769	1.7717	4.1857	4.4125	3.9325	3.5095	3.7665	4.3050	2.6961	3.7802	2.1816	5.2138
H7	3.9371	4.8190	4.5184	3.5528	1.1024	1.7769		1.7638	3.4985	4.1482	3.1383	2.7822	2.5476	3.7452	3.2652	4.1360	2.1546	4.3196
H8	3.8417	4.3826	4.7528	3.4393	1.1016	1.7717	1.7638		2.9145	3.1940	2.3621	2.8705	3.1927	3.8802	3.2252	4.1182	2.1654	3.9263
C9	4.8958	5.2744	5.6948	5.1484	3.1723	4.1857	3.4985	2.9145		1.0993	1.0988	1.5368	2.1597	2.1644	3.5516	3.6933	2.5617	1.0991
H10	4.7358	4.8842	5.6176	5.0659	3.5518	4.4125	4.1482	3.1940	1.0993		1.7761	2.1843	3.0824	2.5346	3.5059	3.5608	2.8268	1.7784
H11	5.2276	5.6514	6.0945	5.2523	2.9125	3.9325	3.1383	2.3621	1.0988	1.7761		2.1973	2.5229	3.0923	4.0405	4.4290	2.8629	1.7712
C12	3.9225	4.5232	4.5318	4.2713	2.5536	3.5095	2.7822	2.8705	1.5368	2.1843	2.1973		1.1049	1.1005	2.4785	2.6183	1.5130	2.1839
H13	4.5692	5.3276	5.0440	4.8005	2.7758	3.7665	2.5476	3.1927	2.1597	3.0824	2.5229	1.1049		1.7669	3.2094	3.4122	2.1450	2.5000
H14	4.0470	4.5560	4.5018	4.6442	3.4753	4.3050	3.7452	3.8802	2.1644	2.5346	3.0923	1.1005	1.7669		2.5545	2.2172	2.1412	2.4882
C15	1.4982	2.1532	2.1537	2.1789	2.5217	2.6961	3.2652	3.2252	3.5516	3.5059	4.0405	2.4785	3.2094	2.5545		1.0962	1.3454	4.4395
H16	2.1954	2.5577	2.5462	3.1188	3.4868	3.7802	4.1360	4.1182	3.6933	3.5608	4.4290	2.6183	3.4122	2.2172	1.0962		2.0826	4.3966
C17	2.5629	3.2722	3.2826	2.7714	1.5054	2.1816	2.1546	2.1654	2.5617	2.8268	2.8629	1.5130	2.1450	2.1412	1.3454	2.0826		3.5056
H18	5.8561	6.2335	6.5798	6.1796	4.1650	5.2138	4.3196	3.9263	1.0991	1.7784	1.7712	2.1839	2.5000	2.4882	4.4395	4.3966	3.5056

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	114.719	C1	C15	C17	128.580
H2	C1	H3	106.173	H2	C1	H4	107.533
H2	C1	C15	110.874	H3	C1	H4	107.718
H3	C1	C15	110.919	H4	C1	C15	113.294
C5	C17	C12	115.564	C5	C17	C15	124.301
H6	C5	H7	107.856	H6	C5	H8	107.461
H6	C5	C17	113.050	H7	C5	H8	106.312
H7	C5	C17	110.471	H8	C5	C17	111.385
C9	C12	H13	108.573	C9	C12	H14	109.188
C9	C12	C17	114.268	H10	C9	H11	107.805
H10	C9	C12	110.818	H10	C9	H18	107.982
H11	C9	C12	111.884	H11	C9	H18	107.383
C12	C9	H18	110.799	C12	C17	C15	120.135
H13	C12	H14	106.477	H13	C12	C17	109.047
H14	C12	C17	109.001	H16	C15	C17	116.700

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.280
2	H	0.100
3	H	0.100
4	H	0.090
5	C	-0.287
6	H	0.090
7	H	0.092
8	H	0.095
9	C	-0.286
10	H	0.093
11	H	0.091
12	C	-0.139
13	H	0.076
14	H	0.074
15	C	-0.131
16	H	0.080
17	C	0.049
18	H	0.093

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

	x	y	z	Total
	0.011	0.176	0.014	0.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.418	0.220	-0.667
y	0.220	-39.393	0.053
z	-0.667	0.053	-41.416

Traceless
	x	y	z
x	0.986	0.220	-0.667
y	0.220	1.024	0.053
z	-0.667	0.053	-2.010

Polar
3z²-r²	-4.021
x²-y²	-0.025
xy	0.220
xz	-0.667
yz	0.053

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

	x	y	z
x	14.415	0.940	-0.387
y	0.940	11.202	0.016
z	-0.387	0.016	8.949

<r²> (average value of r²) Å²

<r²>	224.266
(<r²>)^1/2	14.976

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVTZ

States and conformations

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