CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-40.277406
Energy at 298.15K	-40.289240
HF Energy	-39.784021
Nuclear repulsion energy	130.023224

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 MP2/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3044	65.89
2	A	3136	3030	83.45
3	A	3130	3025	53.47
4	A	3125	3020	78.71
5	A	3120	3015	10.88
6	A	3106	3001	57.60
7	A	3103	2999	40.15
8	A	3088	2984	17.06
9	A	3027	2925	17.35
10	A	3024	2922	72.82
11	A	3021	2919	41.92
12	A	3020	2918	61.14
13	A	1691	1634	1.12
14	A	1535	1483	1.88
15	A	1532	1480	14.11
16	A	1524	1473	5.67
17	A	1521	1470	7.76
18	A	1515	1464	9.61
19	A	1507	1456	7.09
20	A	1503	1452	0.45
21	A	1462	1413	6.88
22	A	1450	1401	1.88
23	A	1445	1396	3.90
24	A	1398	1351	0.42
25	A	1380	1334	2.69
26	A	1302	1258	0.25
27	A	1256	1214	2.43
28	A	1160	1121	3.00
29	A	1111	1074	7.73
30	A	1108	1071	3.14
31	A	1076	1040	0.97
32	A	1058	1022	0.94
33	A	1035	1000	2.01
34	A	999	965	7.12
35	A	935	904	1.89
36	A	838	810	24.67
37	A	798	771	4.47
38	A	741	716	1.77
39	A	541	522	5.69
40	A	475	459	4.38
41	A	393	380	0.29
42	A	302	292	0.69
43	A	298	288	0.31
44	A	233	225	0.10
45	A	180	174	2.01
46	A	107	103	0.08
47	A	79	77	0.21
48	A	72	70	0.24

Unscaled Zero Point Vibrational Energy (zpe) 36303.6 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35080.1 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 MP2/CEP-31G

A	B	C
0.20010	0.06390	0.05426

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.603	-0.293	0.264
H2	-2.938	-0.756	1.220
H3	-3.319	-0.613	-0.526
H4	-2.681	0.807	0.376
C5	-0.058	1.616	-0.096
H6	-1.063	2.047	-0.283
H7	0.652	2.068	-0.823
H8	0.264	1.929	0.922
C9	2.405	-0.288	0.560
H10	2.043	-0.679	1.536
H11	2.604	0.799	0.674
C12	1.333	-0.559	-0.564
H13	1.710	-0.145	-1.530
H14	1.210	-1.657	-0.696
C15	-1.167	-0.743	-0.082
H16	-1.029	-1.832	-0.212
C17	-0.047	0.071	-0.244
H18	3.367	-0.791	0.315

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1135	1.1132	1.1085	3.2015	2.8545	4.1658	3.6865	5.0173	4.8325	5.3368	4.0314	4.6741	4.1618	1.5444	2.2527	2.6319	5.9910
H2	1.1135		1.7931	1.7949	3.9557	3.6920	5.0036	4.1890	5.4040	4.9912	5.7821	4.6328	5.4350	4.6567	2.1981	2.6179	3.3444	6.3694
H3	1.1132	1.7931		1.7992	3.9727	3.4964	4.8005	4.6255	5.8355	5.7451	6.2066	4.6525	5.1497	4.6505	2.2010	2.6136	3.3550	6.7408
H4	1.1085	1.7949	1.7992		2.7848	2.1425	3.7600	3.1985	5.2061	5.0863	5.2939	4.3432	4.8807	4.7283	2.2146	3.1687	2.8046	6.2556
C5	3.2015	3.9557	3.9727	2.7848		1.1089	1.1125	1.1132	3.1817	3.5136	2.8897	2.6237	2.8776	3.5601	2.6061	3.5833	1.5516	4.2059
H6	2.8545	3.6920	3.4964	2.1425	1.1089		1.7980	1.7963	4.2649	4.5150	3.9900	3.5510	3.7479	4.3646	2.7990	3.8797	2.2223	5.2943
H7	4.1658	5.0036	4.8005	3.7600	1.1125	1.7980		1.7933	3.2461	3.8791	2.7682	2.7261	2.5524	3.7681	3.4292	4.2904	2.1936	4.1031
H8	3.6865	4.1890	4.6255	3.1985	1.1132	1.7963	1.7933		3.1030	3.2158	2.6103	3.0888	3.5215	4.0455	3.1929	4.1351	2.2150	4.1701
C9	5.0173	5.4040	5.8355	5.2061	3.1817	4.2649	3.2461	3.1030		1.1122	1.1112	1.5773	2.2070	2.2093	3.6582	3.8435	2.6051	1.1124
H10	4.8325	4.9912	5.7451	5.0863	3.5136	4.5150	3.8791	3.2158	1.1122		1.8013	2.2204	3.1297	2.5753	3.5954	3.7172	2.8452	1.8047
H11	5.3368	5.7821	6.2066	5.2939	2.8897	3.9900	2.7682	2.6103	1.1112	1.8013		2.2351	2.5589	3.1392	4.1444	4.5726	2.8984	1.7996
C12	4.0314	4.6328	4.6525	4.3432	2.6237	3.5510	2.7261	3.0888	1.5773	2.2204	2.2351		1.1161	1.1123	2.5529	2.7060	1.5502	2.2277
H13	4.6741	5.4350	5.1497	4.8807	2.8776	3.7479	2.5524	3.5215	2.2070	3.1297	2.5589	1.1161		1.7975	3.2760	3.4764	2.1880	2.5619
H14	4.1618	4.6567	4.6505	4.7283	3.5601	4.3646	3.7681	4.0455	2.2093	2.5753	3.1392	1.1123	1.7975		2.6193	2.2968	2.1834	2.5347
C15	1.5444	2.1981	2.2010	2.2146	2.6061	2.7990	3.4292	3.1929	3.6582	3.5954	4.1444	2.5529	3.2760	2.6193		1.1055	1.3943	4.5516
H16	2.2527	2.6179	2.6136	3.1687	3.5833	3.8797	4.2904	4.1351	3.8435	3.7172	4.5726	2.7060	3.4764	2.2968	1.1055		2.1417	4.5477
C17	2.6319	3.3444	3.3550	2.8046	1.5516	2.2223	2.1936	2.2150	2.6051	2.8452	2.8984	1.5502	2.1880	2.1834	1.3943	2.1417		3.5644
H18	5.9910	6.3694	6.7408	6.2556	4.2059	5.2943	4.1031	4.1701	1.1124	1.8047	1.7996	2.2277	2.5619	2.5347	4.5516	4.5477	3.5644

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	115.455	C1	C15	C17	127.105
H2	C1	H3	107.272	H2	C1	H4	107.763
H2	C1	C15	110.541	H3	C1	H4	108.156
H3	C1	C15	110.781	H4	C1	C15	112.144
C5	C17	C12	115.525	C5	C17	C15	124.333
H6	C5	H7	108.073	H6	C5	H8	107.873
H6	C5	C17	112.219	H7	C5	H8	107.360
H7	C5	C17	109.754	H8	C5	C17	111.381
C9	C12	H13	108.846	C9	C12	H14	109.239
C9	C12	C17	112.804	H10	C9	H11	108.217
H10	C9	C12	110.092	H10	C9	H18	108.437
H11	C9	C12	111.299	H11	C9	H18	108.056
C12	C9	H18	110.647	C12	C17	C15	120.130
H13	C12	H14	107.538	H13	C12	C17	109.202
H14	C12	C17	109.074	H16	C15	C17	117.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-31G

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: MP2/CEP-31G

States and conformations

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