CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-234.988911
Energy at 298.15K	-235.000954
HF Energy	-234.177384
Nuclear repulsion energy	237.404053

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3034	28.41
2	A	3207	3021	25.62
3	A	3202	3017	21.76
4	A	3194	3009	29.93
5	A	3185	3001	12.83
6	A	3165	2982	20.21
7	A	3163	2980	17.69
8	A	3140	2959	14.99
9	A	3107	2927	22.71
10	A	3098	2919	14.13
11	A	3096	2917	29.46
12	A	3081	2903	27.98
13	A	1763	1661	0.89
14	A	1572	1481	1.89
15	A	1568	1477	12.28
16	A	1564	1473	2.18
17	A	1555	1465	11.47
18	A	1552	1463	5.20
19	A	1547	1457	4.37
20	A	1540	1451	0.47
21	A	1479	1393	6.12
22	A	1472	1387	1.68
23	A	1464	1380	2.39
24	A	1422	1340	1.24
25	A	1401	1320	2.62
26	A	1327	1250	0.24
27	A	1275	1201	2.71
28	A	1181	1112	3.70
29	A	1135	1069	4.70
30	A	1124	1059	4.94
31	A	1093	1030	0.61
32	A	1079	1017	0.79
33	A	1052	992	3.09
34	A	1026	967	5.83
35	A	963	908	0.82
36	A	857	808	12.51
37	A	811	764	2.28
38	A	774	729	1.53
39	A	558	526	4.13
40	A	494	466	2.82
41	A	414	390	0.35
42	A	321	302	0.21
43	A	317	298	0.55
44	A	251	237	0.09
45	A	191	180	0.95
46	A	111	105	0.37
47	A	94	89	0.27
48	A	70	66	0.04

Unscaled Zero Point Vibrational Energy (zpe) 37136.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 34989.9 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/6-31G*

A	B	C
0.20831	0.06779	0.05750

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.525	-0.313	0.256
H2	-2.845	-0.807	1.180
H3	-3.223	-0.625	-0.528
H4	-2.640	0.762	0.400
C5	-0.063	1.584	-0.074
H6	-1.072	1.999	-0.089
H7	0.505	2.058	-0.882
H8	0.407	1.888	0.868
C9	2.327	-0.317	0.552
H10	1.959	-0.749	1.487
H11	2.536	0.741	0.727
C12	1.298	-0.510	-0.564
H13	1.683	-0.056	-1.488
H14	1.179	-1.581	-0.766
C15	-1.122	-0.707	-0.092
H16	-0.972	-1.777	-0.240
C17	-0.047	0.088	-0.239
H18	3.273	-0.805	0.299

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0956	1.0955	1.0908	3.1257	2.7525	4.0125	3.7171	4.8609	4.6706	5.1912	3.9149	4.5627	4.0463	1.4983	2.1912	2.5587	5.8187
H2	1.0956		1.7591	1.7642	3.8768	3.5536	4.8667	4.2353	5.2328	4.8144	5.6177	4.5049	5.3091	4.5363	2.1441	2.5427	3.2624	6.1807
H3	1.0955	1.7591		1.7684	3.8829	3.4218	4.6074	4.6310	5.6628	5.5621	6.0510	4.5230	5.0321	4.5114	2.1476	2.5453	3.2686	6.5511
H4	1.0908	1.7642	1.7684		2.7459	2.0560	3.6350	3.2817	5.0845	4.9612	5.1860	4.2489	4.7878	4.6294	2.1688	3.1045	2.7540	6.1171
C5	3.1257	3.8768	3.8829	2.7459		1.0908	1.0957	1.0954	3.1170	3.4595	2.8470	2.5453	2.7821	3.4695	2.5242	3.4861	1.5051	4.1195
H6	2.7525	3.5536	3.4218	2.0560	1.0908		1.7660	1.7648	4.1620	4.3840	3.9066	3.4837	3.7110	4.2822	2.7063	3.7804	2.1734	5.1848
H7	4.0125	4.8667	4.6074	3.6350	1.0957	1.7660		1.7607	3.3190	3.9505	2.9063	2.7068	2.4955	3.7026	3.3043	4.1600	2.1448	4.1533
H8	3.7171	4.2353	4.6310	3.2817	1.0954	1.7648	1.7607		2.9403	3.1217	2.4220	2.9318	3.3102	3.9110	3.1614	4.0699	2.1609	3.9728
C9	4.8609	5.2328	5.6628	5.0845	3.1170	4.1620	3.3190	2.9403		1.0936	1.0929	1.5305	2.1545	2.1568	3.5303	3.6938	2.5344	1.0939
H10	4.6706	4.8144	5.5621	4.9612	3.4595	4.3840	3.9505	3.1217	1.0936		1.7697	2.1685	3.0666	2.5252	3.4628	3.5545	2.7753	1.7718
H11	5.1912	5.6177	6.0510	5.1860	2.8470	3.9066	2.9063	2.4220	1.0929	1.7697		2.1834	2.5035	3.0761	4.0189	4.4257	2.8337	1.7652
C12	3.9149	4.5049	4.5230	4.2489	2.5453	3.4837	2.7068	2.9318	1.5305	2.1685	2.1834		1.0987	1.0957	2.4734	2.6199	1.5075	2.1753
H13	4.5627	5.3091	5.0321	4.7878	2.7821	3.7110	2.4955	3.3102	2.1545	3.0666	2.5035	1.0987		1.7602	3.2002	3.4015	2.1390	2.5055
H14	4.0463	4.5363	4.5114	4.6294	3.4695	4.2822	3.7026	3.9110	2.1568	2.5252	3.0761	1.0957	1.7602		2.5520	2.2234	2.1368	2.4738
C15	1.4983	2.1441	2.1476	2.1688	2.5242	2.7063	3.3043	3.1614	3.5303	3.4628	4.0189	2.4734	3.2002	2.5520		1.0907	1.3453	4.4133
H16	2.1912	2.5427	2.5453	3.1045	3.4861	3.7804	4.1600	4.0699	3.6938	3.5545	4.4257	2.6199	3.4015	2.2234	1.0907		2.0823	4.3882
C17	2.5587	3.2624	3.2686	2.7540	1.5051	2.1734	2.1448	2.1609	2.5344	2.7753	2.8337	1.5075	2.1390	2.1368	1.3453	2.0823		3.4792
H18	5.8187	6.1807	6.5511	6.1171	4.1195	5.1848	4.1533	3.9728	1.0939	1.7718	1.7652	2.1753	2.5055	2.4738	4.4133	4.3882	3.4792

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	114.721	C1	C15	C17	128.190
H2	C1	H3	106.807	H2	C1	H4	107.593
H2	C1	C15	110.542	H3	C1	H4	107.972
H3	C1	C15	110.831	H4	C1	C15	112.846
C5	C17	C12	115.322	C5	C17	C15	124.544
H6	C5	H7	107.742	H6	C5	H8	107.654
H6	C5	C17	112.722	H7	C5	H8	106.943
H7	C5	C17	110.115	H8	C5	C17	111.421
C9	C12	H13	108.955	C9	C12	H14	109.306
C9	C12	C17	113.073	H10	C9	H11	108.070
H10	C9	C12	110.348	H10	C9	H18	108.190
H11	C9	C12	111.580	H11	C9	H18	107.651
C12	C9	H18	110.873	C12	C17	C15	120.123
H13	C12	H14	106.668	H13	C12	C17	109.315
H14	C12	C17	109.322	H16	C15	C17	117.088

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/6-31G*

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=FULL/6-31G*

States and conformations

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