CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-234.219924
Energy at 298.15K	-234.232284
Nuclear repulsion energy	237.573621

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	2979	85.37
2	A	3284	2970	22.82
3	A	3263	2951	17.08
4	A	3246	2936	74.38
5	A	3235	2925	78.77
6	A	3218	2910	35.35
7	A	3212	2905	22.06
8	A	3208	2901	41.32
9	A	3181	2877	40.99
10	A	3176	2873	22.93
11	A	3172	2869	75.60
12	A	3161	2859	43.92
13	A	1890	1710	2.21
14	A	1642	1485	2.45
15	A	1638	1481	9.11
16	A	1636	1479	6.48
17	A	1627	1471	8.75
18	A	1625	1469	7.28
19	A	1620	1465	3.59
20	A	1614	1460	0.49
21	A	1562	1412	2.34
22	A	1557	1408	1.36
23	A	1545	1397	1.61
24	A	1504	1360	1.44
25	A	1487	1344	8.44
26	A	1398	1265	0.21
27	A	1334	1206	2.65
28	A	1236	1118	3.11
29	A	1196	1082	7.59
30	A	1173	1061	0.08
31	A	1169	1057	4.53
32	A	1137	1028	1.72
33	A	1090	986	1.51
34	A	1059	958	5.38
35	A	989	895	1.35
36	A	939	850	13.16
37	A	847	766	1.15
38	A	795	719	1.20
39	A	596	539	5.19
40	A	528	477	2.91
41	A	433	391	0.30
42	A	341	309	0.70
43	A	328	297	0.23
44	A	256	232	0.17
45	A	200	181	1.21
46	A	116	105	0.43
47	A	108	98	0.06
48	A	69	63	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38464.9 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 34787.6 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 HF/6-311G*

A	B	C
0.20918	0.06741	0.05712

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.531	-0.329	0.251
H2	-2.854	-0.855	1.146
H3	-3.206	-0.627	-0.547
H4	-2.673	0.728	0.426
C5	-0.080	1.591	-0.068
H6	-1.080	2.001	-0.062
H7	0.462	2.065	-0.881
H8	0.404	1.898	0.855
C9	2.348	-0.319	0.540
H10	2.012	-0.760	1.473
H11	2.567	0.727	0.726
C12	1.298	-0.502	-0.561
H13	1.668	-0.044	-1.478
H14	1.187	-1.560	-0.772
C15	-1.113	-0.699	-0.089
H16	-0.961	-1.758	-0.234
C17	-0.057	0.088	-0.225
H18	3.281	-0.799	0.261

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0867	1.0869	1.0810	3.1301	2.7625	3.9969	3.7340	4.8883	4.7248	5.2276	3.9185	4.5497	4.0481	1.5045	2.1780	2.5543	5.8316
H2	1.0867		1.7445	1.7480	3.8919	3.5717	4.8609	4.2750	5.2646	4.8780	5.6618	4.5030	5.2898	4.5281	2.1398	2.5108	3.2545	6.1988
H3	1.0869	1.7445		1.7519	3.8630	3.4147	4.5624	4.6235	5.6681	5.5972	6.0643	4.5058	4.9955	4.4965	2.1437	2.5333	3.2456	6.5396
H4	1.0810	1.7480	1.7519		2.7769	2.0964	3.6507	3.3199	5.1309	5.0264	5.2482	4.2730	4.8023	4.6445	2.1759	3.0901	2.7710	6.1494
C5	3.1301	3.8919	3.8630	2.7769		1.0802	1.0866	1.0862	3.1495	3.5048	2.8955	2.5547	2.7783	3.4691	2.5123	3.4672	1.5114	4.1382
H6	2.7625	3.5717	3.4147	2.0964	1.0802		1.7477	1.7478	4.1833	4.4207	3.9424	3.4882	3.7060	4.2804	2.6996	3.7644	2.1749	5.1928
H7	3.9969	4.8609	4.5624	3.6507	1.0866	1.7477		1.7451	3.3556	3.9905	2.9666	2.7181	2.5011	3.6982	3.2782	4.1300	2.1462	4.1776
H8	3.7340	4.2750	4.6235	3.3199	1.0862	1.7478	1.7451		2.9661	3.1680	2.4628	2.9268	3.2880	3.9012	3.1521	4.0516	2.1572	3.9884
C9	4.8883	5.2646	5.6681	5.1309	3.1495	4.1833	3.3556	2.9661		1.0853	1.0847	1.5326	2.1470	2.1466	3.5384	3.6902	2.5564	1.0854
H10	4.7248	4.8780	5.5972	5.0264	3.5048	4.4207	3.9905	3.1680	1.0853		1.7538	2.1713	3.0557	2.5215	3.4943	3.5702	2.8077	1.7549
H11	5.2276	5.6618	6.0643	5.2482	2.8955	3.9424	2.9666	2.4628	1.0847	1.7538		2.1853	2.5018	3.0619	4.0292	4.4199	2.8622	1.7480
C12	3.9185	4.5030	4.5058	4.2730	2.5547	3.4882	2.7181	2.9268	1.5326	2.1713	2.1853		1.0889	1.0846	2.4649	2.6052	1.5157	2.1675
H13	4.5497	5.2898	4.9955	4.8023	2.7783	3.7060	2.5011	3.2880	2.1470	3.0557	2.5018	1.0889		1.7400	3.1763	3.3751	2.1355	2.4896
H14	4.0481	4.5281	4.4965	4.6445	3.4691	4.2804	3.6982	3.9012	2.1466	2.5215	3.0619	1.0846	1.7400		2.5493	2.2228	2.1363	2.4558
C15	1.5045	2.1398	2.1437	2.1759	2.5123	2.6996	3.2782	3.1521	3.5384	3.4943	4.0292	2.4649	3.1763	2.5493		1.0800	1.3244	4.4094
H16	2.1780	2.5108	2.5333	3.0901	3.4672	3.7644	4.1300	4.0516	3.6902	3.5702	4.4199	2.6052	3.3751	2.2228	1.0800		2.0558	4.3770
C17	2.5543	3.2545	3.2456	2.7710	1.5114	2.1749	2.1462	2.1572	2.5564	2.8077	2.8622	1.5157	2.1355	2.1363	1.3244	2.0558		3.4880
H18	5.8316	6.1988	6.5396	6.1494	4.1382	5.1928	4.1776	3.9884	1.0854	1.7549	1.7480	2.1675	2.4896	2.4558	4.4094	4.3770	3.4880

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	113.845	C1	C15	C17	128.989
H2	C1	H3	106.749	H2	C1	H4	107.487
H2	C1	C15	110.299	H3	C1	H4	107.816
H3	C1	C15	110.598	H4	C1	C15	113.604
C5	C17	C12	115.116	C5	C17	C15	124.599
H6	C5	H7	107.527	H6	C5	H8	107.557
H6	C5	C17	113.056	H7	C5	H8	106.868
H7	C5	C17	110.327	H8	C5	C17	111.233
C9	C12	H13	108.790	C9	C12	H14	109.002
C9	C12	C17	113.993	H10	C9	H11	107.843
H10	C9	C12	110.922	H10	C9	H18	107.892
H11	C9	C12	112.087	H11	C9	H18	107.315
C12	C9	H18	110.602	C12	C17	C15	120.285
H13	C12	H14	106.364	H13	C12	C17	109.050
H14	C12	C17	109.363	H16	C15	C17	117.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.638	0.156	-0.081
2	H	0.214	-0.017	0.046
3	H	0.214	-0.021	0.038
4	H	0.215	-0.009	0.052
5	C	-0.671	0.001	-0.224
6	H	0.222	0.024	0.086
7	H	0.214	0.012	0.079
8	H	0.224	0.019	0.086
9	C	-0.609	0.068	-0.008
10	H	0.209	-0.025	0.011
11	H	0.207	-0.015	0.008
12	C	-0.446	0.062	-0.034
13	H	0.205	-0.004	0.039
14	H	0.210	-0.013	0.020
15	C	-0.233	-0.306	-0.217
16	H	0.196	0.135	0.130
17	C	0.059	-0.044	-0.033
18	H	0.208	-0.023	0.002

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

	x	y	z	Total
	0.040	0.148	0.011	0.154
CHELPG
AIM
ESP	0.005	0.220	0.037	0.223

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.810	0.158	-0.732
y	0.158	-39.280	0.102
z	-0.732	0.102	-41.789

Traceless
	x	y	z
x	0.725	0.158	-0.732
y	0.158	1.519	0.102
z	-0.732	0.102	-2.244

Polar
3z²-r²	-4.488
x²-y²	-0.530
xy	0.158
xz	-0.732
yz	0.102

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

	x	y	z
x	12.162	1.179	-0.379
y	1.179	9.574	-0.029
z	-0.379	-0.029	7.603

<r²> (average value of r²) Å²

<r²>	222.969
(<r²>)^1/2	14.932

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

using model chemistry: HF/6-311G*

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: HF/6-311G*

States and conformations

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