CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.158236
Energy at 298.15K	-235.170243
HF Energy	-234.218476
Nuclear repulsion energy	237.448252

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3026	30.83
2	A	3180	3012	24.27
3	A	3173	3005	30.10
4	A	3166	2998	34.85
5	A	3163	2996	10.14
6	A	3141	2975	18.61
7	A	3138	2972	20.91
8	A	3123	2958	12.75
9	A	3079	2916	26.10
10	A	3074	2911	21.01
11	A	3071	2909	28.39
12	A	3061	2899	31.70
13	A	1739	1647	1.26
14	A	1548	1466	2.68
15	A	1543	1462	18.42
16	A	1540	1459	3.78
17	A	1530	1449	16.01
18	A	1528	1447	6.35
19	A	1521	1440	8.06
20	A	1516	1436	0.64
21	A	1453	1376	9.30
22	A	1450	1373	3.08
23	A	1441	1365	6.17
24	A	1401	1327	1.09
25	A	1379	1306	1.25
26	A	1309	1240	0.25
27	A	1259	1192	1.80
28	A	1165	1103	3.54
29	A	1118	1059	2.86
30	A	1109	1050	6.28
31	A	1071	1015	0.52
32	A	1055	999	1.89
33	A	1040	985	2.57
34	A	1012	958	6.57
35	A	952	902	1.42
36	A	834	790	14.53
37	A	799	757	3.03
38	A	767	726	1.62
39	A	553	523	4.84
40	A	489	463	3.87
41	A	412	390	0.35
42	A	313	297	0.44
43	A	311	294	0.39
44	A	252	239	0.08
45	A	185	175	1.52
46	A	116	109	0.18
47	A	84	79	0.05
48	A	78	73	0.26

Unscaled Zero Point Vibrational Energy (zpe) 36715.2 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34773.0 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=FULL/6-311G*

A	B	C
0.20984	0.06773	0.05755

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.527	-0.293	0.260
H2	-2.867	-0.809	1.163
H3	-3.225	-0.562	-0.539
H4	-2.615	0.778	0.440
C5	-0.056	1.573	-0.089
H6	-1.049	2.003	-0.220
H7	0.606	2.032	-0.830
H8	0.310	1.875	0.897
C9	2.327	-0.293	0.553
H10	1.960	-0.690	1.503
H11	2.532	0.771	0.687
C12	1.298	-0.533	-0.556
H13	1.677	-0.106	-1.494
H14	1.183	-1.609	-0.722
C15	-1.129	-0.713	-0.088
H16	-0.988	-1.785	-0.226
C17	-0.046	0.073	-0.243
H18	3.275	-0.785	0.321

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0944	1.0949	1.0897	3.1154	2.7727	4.0507	3.6268	4.8621	4.6725	5.1872	3.9182	4.5585	4.0564	1.5002	2.1976	2.5570	5.8224
H2	1.0944		1.7569	1.7621	3.8915	3.6235	4.9100	4.1680	5.2549	4.8406	5.6461	4.5146	5.3106	4.5380	2.1437	2.5323	3.2729	6.1992
H3	1.0949	1.7569		1.7681	3.8471	3.3789	4.6359	4.5276	5.6646	5.5743	6.0356	4.5234	5.0148	4.5341	2.1497	2.5686	3.2549	6.5602
H4	1.0897	1.7621	1.7681		2.7312	2.0954	3.6827	3.1574	5.0577	4.9208	5.1532	4.2456	4.7899	4.6336	2.1701	3.1081	2.7498	6.0948
C5	3.1154	3.8915	3.8471	2.7312		1.0900	1.0945	1.0949	3.0938	3.4234	2.8187	2.5469	2.7919	3.4725	2.5245	3.4877	1.5076	4.1017
H6	2.7727	3.6235	3.3789	2.0954	1.0900		1.7640	1.7641	4.1553	4.3905	3.8944	3.4721	3.6745	4.2756	2.7204	3.7892	2.1753	5.1734
H7	4.0507	4.9100	4.6359	3.6827	1.0945	1.7640		1.7590	3.2060	3.8319	2.7569	2.6710	2.4818	3.6881	3.3308	4.1809	2.1467	4.0479
H8	3.6268	4.1680	4.5276	3.1574	1.0949	1.7641	1.7590		2.9808	3.1092	2.4900	2.9812	3.3927	3.9398	3.1203	4.0431	2.1622	4.0247
C9	4.8621	5.2549	5.6646	5.0577	3.0938	4.1553	3.2060	2.9808		1.0930	1.0923	1.5316	2.1562	2.1603	3.5394	3.7181	2.5298	1.0931
H10	4.6725	4.8406	5.5743	4.9208	3.4234	4.3905	3.8319	3.1092	1.0930		1.7685	2.1688	3.0670	2.5302	3.4746	3.5897	2.7673	1.7704
H11	5.1872	5.6461	6.0356	5.1532	2.8187	3.8944	2.7569	2.4900	1.0923	1.7685		2.1842	2.5021	3.0780	4.0257	4.4460	2.8290	1.7632
C12	3.9182	4.5146	4.5234	4.2456	2.5469	3.4721	2.6710	2.9812	1.5316	2.1688	2.1842		1.0982	1.0947	2.4783	2.6278	1.5078	2.1772
H13	4.5585	5.3106	5.0148	4.7899	2.7919	3.6745	2.4818	3.3927	2.1562	3.0670	2.5021	1.0982		1.7606	3.1965	3.3957	2.1370	2.5123
H14	4.0564	4.5380	4.5341	4.6336	3.4725	4.2756	3.6881	3.9398	2.1603	2.5302	3.0780	1.0947	1.7606		2.5590	2.2339	2.1376	2.4786
C15	1.5002	2.1437	2.1497	2.1701	2.5245	2.7204	3.3308	3.1203	3.5394	3.4746	4.0257	2.4783	3.1965	2.5590		1.0907	1.3464	4.4230
H16	2.1976	2.5323	2.5686	3.1081	3.4877	3.7892	4.1809	4.0431	3.7181	3.5897	4.4460	2.6278	3.3957	2.2339	1.0907		2.0835	4.4128
C17	2.5570	3.2729	3.2549	2.7498	1.5076	2.1753	2.1467	2.1622	2.5298	2.7673	2.8290	1.5078	2.1370	2.1376	1.3464	2.0835		3.4764
H18	5.8224	6.1992	6.5602	6.0948	4.1017	5.1734	4.0479	4.0247	1.0931	1.7704	1.7632	2.1772	2.5123	2.4786	4.4230	4.4128	3.4764

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	115.113	C1	C15	C17	127.775
H2	C1	H3	106.734	H2	C1	H4	107.565
H2	C1	C15	110.441	H3	C1	H4	108.071
H3	C1	C15	110.895	H4	C1	C15	112.880
C5	C17	C12	115.267	C5	C17	C15	124.295
H6	C5	H7	107.704	H6	C5	H8	107.685
H6	C5	C17	112.748	H7	C5	H8	106.914
H7	C5	C17	110.162	H8	C5	C17	111.380
C9	C12	H13	109.040	C9	C12	H14	109.557
C9	C12	C17	112.679	H10	C9	H11	108.054
H10	C9	C12	110.332	H10	C9	H18	108.162
H11	C9	C12	111.597	H11	C9	H18	107.572
C12	C9	H18	110.989	C12	C17	C15	120.417
H13	C12	H14	106.811	H13	C12	C17	109.166
H14	C12	C17	109.415	H16	C15	C17	117.111

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=FULL/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=FULL/6-311G*

States and conformations

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