CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-235.135960
Energy at 298.15K	-235.147993
HF Energy	-234.236100
Nuclear repulsion energy	237.186517

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3029	32.81
2	A	3175	3017	23.51
3	A	3166	3008	31.70
4	A	3161	3003	10.31
5	A	3160	3003	30.75
6	A	3134	2978	19.14
7	A	3133	2977	20.57
8	A	3117	2962	12.74
9	A	3072	2919	25.55
10	A	3067	2915	24.20
11	A	3065	2912	28.31
12	A	3056	2903	31.36
13	A	1730	1644	1.36
14	A	1527	1451	1.30
15	A	1522	1446	13.95
16	A	1518	1443	1.20
17	A	1509	1434	8.46
18	A	1506	1431	8.73
19	A	1500	1425	5.37
20	A	1493	1419	0.37
21	A	1430	1359	5.65
22	A	1429	1358	1.71
23	A	1421	1350	2.76
24	A	1376	1307	1.38
25	A	1368	1300	2.22
26	A	1297	1232	0.21
27	A	1251	1188	2.88
28	A	1156	1098	3.99
29	A	1111	1056	3.79
30	A	1100	1046	3.28
31	A	1063	1010	0.78
32	A	1052	999	2.05
33	A	1032	981	2.20
34	A	1001	951	5.58
35	A	946	899	1.24
36	A	837	795	11.77
37	A	797	757	1.88
38	A	764	726	1.37
39	A	548	521	4.16
40	A	486	461	3.34
41	A	407	386	0.29
42	A	312	296	0.45
43	A	309	293	0.34
44	A	250	237	0.07
45	A	186	176	1.28
46	A	116	110	0.25
47	A	103	97	0.14
48	A	80	76	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36510.7 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 34692.5 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 MP2/6-311G**

A	B	C
0.20937	0.06758	0.05741

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.529	-0.296	0.259
H2	-2.861	-0.796	1.176
H3	-3.228	-0.584	-0.534
H4	-2.618	0.780	0.417
C5	-0.061	1.576	-0.088
H6	-1.064	1.996	-0.172
H7	0.564	2.036	-0.863
H8	0.352	1.880	0.881
C9	2.332	-0.293	0.552
H10	1.965	-0.693	1.502
H11	2.534	0.774	0.687
C12	1.299	-0.532	-0.557
H13	1.677	-0.101	-1.496
H14	1.182	-1.609	-0.721
C15	-1.128	-0.715	-0.087
H16	-0.981	-1.787	-0.226
C17	-0.047	0.074	-0.240
H18	3.281	-0.785	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		1.0958	1.0960	1.0912	3.1172	2.7540	4.0322	3.6632	4.8702	4.6796	5.1922	3.9216	4.5611	4.0569	1.5024	2.2031	2.5587	5.8306
H2	1.0958		1.7620	1.7662	3.8812	3.5831	4.8888	4.1912	5.2547	4.8379	5.6394	4.5147	5.3112	4.5396	2.1455	2.5460	3.2681	6.2017
H3	1.0960	1.7620		1.7716	3.8597	3.3871	4.6204	4.5704	5.6728	5.5789	6.0442	4.5275	5.0210	4.5313	2.1505	2.5664	3.2616	6.5668
H4	1.0912	1.7662	1.7716		2.7252	2.0586	3.6517	3.2005	5.0672	4.9348	5.1588	4.2444	4.7829	4.6307	2.1699	3.1115	2.7459	6.1037
C5	3.1172	3.8812	3.8597	2.7252		1.0914	1.0960	1.0961	3.1032	3.4322	2.8243	2.5520	2.7951	3.4769	2.5277	3.4893	1.5096	4.1112
H6	2.7540	3.5831	3.3871	2.0586	1.0914		1.7692	1.7681	4.1597	4.3830	3.8962	3.4824	3.6967	4.2833	2.7135	3.7844	2.1759	5.1820
H7	4.0322	4.8888	4.6204	3.6517	1.0960	1.7692		1.7634	3.2484	3.8731	2.8066	2.6880	2.4910	3.6992	3.3213	4.1717	2.1465	4.0896
H8	3.6632	4.1912	4.5704	3.2005	1.0961	1.7681	1.7634		2.9588	3.0998	2.4544	2.9639	3.3660	3.9280	3.1405	4.0559	2.1627	4.0003
C9	4.8702	5.2547	5.6728	5.0672	3.1032	4.1597	3.2484	2.9588		1.0944	1.0937	1.5347	2.1587	2.1622	3.5446	3.7175	2.5346	1.0943
H10	4.6796	4.8379	5.5789	4.9348	3.4322	4.3830	3.8731	3.0998	1.0944		1.7713	2.1707	3.0693	2.5289	3.4778	3.5871	2.7699	1.7745
H11	5.1922	5.6394	6.0442	5.1588	2.8243	3.8962	2.8066	2.4544	1.0937	1.7713		2.1857	2.5032	3.0799	4.0283	4.4438	2.8302	1.7678
C12	3.9216	4.5147	4.5275	4.2444	2.5520	3.4824	2.6880	2.9639	1.5347	2.1707	2.1857		1.0989	1.0957	2.4797	2.6243	1.5101	2.1799
H13	4.5611	5.3112	5.0210	4.7829	2.7951	3.6967	2.4910	3.3660	2.1587	3.0693	2.5032	1.0989		1.7655	3.1983	3.3937	2.1395	2.5140
H14	4.0569	4.5396	4.5313	4.6307	3.4769	4.2833	3.6992	3.9280	2.1622	2.5289	3.0799	1.0957	1.7655		2.5573	2.2267	2.1388	2.4812
C15	1.5024	2.1455	2.1505	2.1699	2.5277	2.7135	3.3213	3.1405	3.5446	3.4778	4.0283	2.4797	3.1983	2.5573		1.0907	1.3475	4.4280
H16	2.2031	2.5460	2.5664	3.1115	3.4893	3.7844	4.1717	4.0559	3.7175	3.5871	4.4438	2.6243	3.3937	2.2267	1.0907		2.0825	4.4118
C17	2.5587	3.2681	3.2616	2.7459	1.5096	2.1759	2.1465	2.1627	2.5346	2.7699	2.8302	1.5101	2.1395	2.1388	1.3475	2.0825		3.4814
H18	5.8306	6.2017	6.5668	6.1037	4.1112	5.1820	4.0896	4.0003	1.0943	1.7745	1.7678	2.1799	2.5140	2.4812	4.4280	4.4118	3.4814

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	115.420	C1	C15	C17	127.653
H2	C1	H3	107.015	H2	C1	H4	107.723
H2	C1	C15	110.356	H3	C1	H4	108.187
H3	C1	C15	110.740	H4	C1	C15	112.606
C5	C17	C12	115.368	C5	C17	C15	124.328
H6	C5	H7	107.959	H6	C5	H8	107.860
H6	C5	C17	112.571	H7	C5	H8	107.111
H7	C5	C17	109.922	H8	C5	C17	111.209
C9	C12	H13	108.979	C9	C12	H14	109.438
C9	C12	C17	112.693	H10	C9	H11	108.093
H10	C9	C12	110.176	H10	C9	H18	108.338
H11	C9	C12	111.414	H11	C9	H18	107.793
C12	C9	H18	110.912	C12	C17	C15	120.292
H13	C12	H14	107.116	H13	C12	C17	109.161
H14	C12	C17	109.297	H16	C15	C17	116.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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