CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-235.894953
Energy at 298.15K	-235.906881
HF Energy	-235.894953
Nuclear repulsion energy	236.584120

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3019	56.65
2	A	3123	3014	30.57
3	A	3109	3000	36.03
4	A	3108	2999	6.40
5	A	3103	2995	40.58
6	A	3065	2957	29.00
7	A	3059	2952	24.50
8	A	3057	2950	15.85
9	A	3032	2926	32.24
10	A	3018	2913	20.03
11	A	3015	2909	55.92
12	A	2998	2893	37.59
13	A	1735	1674	1.61
14	A	1519	1466	1.68
15	A	1514	1461	5.91
16	A	1507	1454	2.81
17	A	1498	1446	5.49
18	A	1497	1445	6.58
19	A	1493	1440	0.79
20	A	1483	1431	0.51
21	A	1422	1372	2.87
22	A	1417	1367	0.49
23	A	1408	1359	0.36
24	A	1374	1326	2.86
25	A	1348	1300	6.43
26	A	1286	1241	0.14
27	A	1231	1188	5.07
28	A	1140	1100	6.99
29	A	1094	1056	6.52
30	A	1083	1046	0.88
31	A	1059	1022	1.24
32	A	1043	1007	0.37
33	A	1006	971	3.17
34	A	982	948	6.98
35	A	925	892	1.36
36	A	855	825	8.91
37	A	780	753	1.31
38	A	749	723	1.30
39	A	542	523	3.62
40	A	487	470	2.21
41	A	385	372	0.39
42	A	313	302	0.68
43	A	298	288	0.31
44	A	226	218	0.08
45	A	186	180	0.67
46	A	136	132	0.02
47	A	117	113	0.81
48	A	55	53	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36005.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34744.8 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 TPSSh/6-31G(2df,p)

A	B	C
0.20620	0.06717	0.05688

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.529	-0.342	0.250
H2	-2.844	-0.842	1.175
H3	-3.218	-0.678	-0.536
H4	-2.675	0.732	0.386
C5	-0.093	1.598	-0.056
H6	-1.103	1.979	0.104
H7	0.319	2.096	-0.944
H8	0.521	1.921	0.795
C9	2.351	-0.337	0.546
H10	2.010	-0.833	1.461
H11	2.548	0.713	0.786
C12	1.304	-0.479	-0.574
H13	1.689	0.017	-1.477
H14	1.188	-1.540	-0.824
C15	-1.113	-0.707	-0.093
H16	-0.949	-1.774	-0.251
C17	-0.051	0.100	-0.226
H18	3.301	-0.791	0.245

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0980	1.0978	1.0928	3.1293	2.7280	3.9344	3.8362	4.8882	4.7231	5.2127	3.9227	4.5716	4.0500	1.5013	2.1900	2.5609	5.8465
H2	1.0980		1.7588	1.7685	3.8782	3.4837	4.8091	4.3702	5.2571	4.8627	5.6253	4.5166	5.3219	4.5546	2.1503	2.5485	3.2633	6.2151
H3	1.0978	1.7588		1.7702	3.8962	3.4558	4.5138	4.7438	5.6831	5.5985	6.0770	4.5268	5.0447	4.4992	2.1511	2.5361	3.2757	6.5663
H4	1.0928	1.7685	1.7702		2.7594	2.0261	3.5489	3.4341	5.1406	5.0552	5.2383	4.2689	4.7988	4.6424	2.1770	3.1089	2.7672	6.1684
C5	3.1293	3.8782	3.8962	2.7594		1.0920	1.0981	1.0974	3.1746	3.5546	2.9098	2.5564	2.7737	3.4755	2.5211	3.4843	1.5084	4.1612
H6	2.7280	3.4837	3.4558	2.0261	1.0920		1.7705	1.7662	4.1824	4.4099	3.9248	3.5072	3.7613	4.3010	2.6933	3.7729	2.1789	5.2051
H7	3.9344	4.8091	4.5138	3.5489	1.0981	1.7705		1.7592	3.5026	4.1502	3.1426	2.7821	2.5463	3.7406	3.2605	4.1308	2.1536	4.3176
H8	3.8362	4.3702	4.7438	3.4341	1.0974	1.7662	1.7592		2.9167	3.2008	2.3598	2.8715	3.1857	3.8782	3.2189	4.1110	2.1640	3.9222
C9	4.8882	5.2571	5.6831	5.1406	3.1746	4.1824	3.5026	2.9167		1.0951	1.0948	1.5392	2.1576	2.1618	3.5417	3.6856	2.5604	1.0950
H10	4.7231	4.8627	5.5985	5.0552	3.5546	4.4099	4.1502	3.2008	1.0951		1.7704	2.1825	3.0752	2.5284	3.4909	3.5451	2.8221	1.7734
H11	5.2127	5.6253	6.0770	5.2383	2.9098	3.9248	3.1426	2.3598	1.0948	1.7704		2.1948	2.5187	3.0846	4.0240	4.4140	2.8558	1.7666
C12	3.9227	4.5166	4.5268	4.2689	2.5564	3.5072	2.7821	2.8715	1.5392	2.1825	2.1948		1.1000	1.0960	2.4752	2.6183	1.5147	2.1804
H13	4.5716	5.3219	5.0447	4.7988	2.7737	3.7613	2.5463	3.1857	2.1576	3.0752	2.5187	1.1000		1.7613	3.2080	3.4159	2.1452	2.4934
H14	4.0500	4.5546	4.4992	4.6424	3.4755	4.3010	3.7406	3.8782	2.1618	2.5284	3.0846	1.0960	1.7613		2.5544	2.2248	2.1411	2.4829
C15	1.5013	2.1503	2.1511	2.1770	2.5211	2.6933	3.2605	3.2189	3.5417	3.4909	4.0240	2.4752	3.2080	2.5544		1.0910	1.3401	4.4276
H16	2.1900	2.5485	2.5361	3.1089	3.4843	3.7729	4.1308	4.1110	3.6856	3.5451	4.4140	2.6183	3.4159	2.2248	1.0910		2.0776	4.3895
C17	2.5609	3.2633	3.2757	2.7672	1.5084	2.1789	2.1536	2.1640	2.5604	2.8221	2.8558	1.5147	2.1452	2.1411	1.3401	2.0776		3.5003
H18	5.8465	6.2151	6.5663	6.1684	4.1612	5.2051	4.3176	3.9222	1.0950	1.7734	1.7666	2.1804	2.4934	2.4829	4.4276	4.3895	3.5003

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	114.372	C1	C15	C17	128.567
H2	C1	H3	106.452	H2	C1	H4	107.661
H2	C1	C15	110.680	H3	C1	H4	107.826
H3	C1	C15	110.754	H4	C1	C15	113.178
C5	C17	C12	115.478	C5	C17	C15	124.411
H6	C5	H7	107.887	H6	C5	H8	107.551
H6	C5	C17	112.859	H7	C5	H8	106.506
H7	C5	C17	110.441	H8	C5	C17	111.317
C9	C12	H13	108.531	C9	C12	H14	109.085
C9	C12	C17	113.948	H10	C9	H11	107.887
H10	C9	C12	110.763	H10	C9	H18	108.134
H11	C9	C12	111.760	H11	C9	H18	107.550
C12	C9	H18	110.600	C12	C17	C15	120.111
H13	C12	H14	106.652	H13	C12	C17	109.229
H14	C12	C17	109.141	H16	C15	C17	117.061

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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