CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-233.432432
Energy at 298.15K	-233.444437
HF Energy	-232.881750
Nuclear repulsion energy	235.433968

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3026	29.70
2	A	3168	3014	47.14
3	A	3165	3011	4.20
4	A	3156	3003	32.61
5	A	3140	2987	11.88
6	A	3131	2979	23.27
7	A	3127	2974	17.43
8	A	3112	2961	10.73
9	A	3085	2935	18.89
10	A	3078	2928	10.31
11	A	3075	2925	27.20
12	A	3067	2918	21.64
13	A	1719	1635	0.45
14	A	1607	1529	3.16
15	A	1604	1526	9.59
16	A	1599	1521	4.45
17	A	1594	1516	6.33
18	A	1592	1514	9.71
19	A	1588	1511	1.28
20	A	1575	1498	1.98
21	A	1500	1427	7.41
22	A	1486	1413	2.90
23	A	1476	1404	2.24
24	A	1446	1376	1.15
25	A	1400	1332	1.52
26	A	1346	1281	0.02
27	A	1253	1192	2.62
28	A	1182	1125	2.29
29	A	1146	1090	10.64
30	A	1124	1069	0.25
31	A	1115	1061	0.68
32	A	1100	1047	3.68
33	A	1024	975	3.29
34	A	998	950	5.42
35	A	929	883	0.63
36	A	869	827	15.45
37	A	815	776	2.04
38	A	742	706	2.00
39	A	566	539	5.40
40	A	496	472	3.58
41	A	403	384	0.50
42	A	319	304	0.19
43	A	317	302	0.35
44	A	234	223	0.14
45	A	195	185	1.04
46	A	115	109	0.30
47	A	90	86	0.57
48	A	53	50	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37051.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35247.4 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 MP2/3-21G*

A	B	C
0.19592	0.06750	0.05710

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.523	-0.388	0.257
H2	-2.806	-0.938	1.163
H3	-3.216	-0.682	-0.541
H4	-2.659	0.680	0.452
C5	-0.107	1.635	-0.012
H6	-1.122	1.976	0.208
H7	0.248	2.167	-0.904
H8	0.538	1.920	0.827
C9	2.309	-0.411	0.589
H10	1.894	-1.039	1.383
H11	2.450	0.601	0.983
C12	1.339	-0.401	-0.627
H13	1.762	0.219	-1.430
H14	1.239	-1.424	-1.015
C15	-1.090	-0.716	-0.135
H16	-0.911	-1.772	-0.344
C17	-0.046	0.130	-0.252
H18	3.289	-0.808	0.300

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0974	1.0972	1.0932	3.1621	2.7478	3.9437	3.8757	4.8431	4.6041	5.1212	3.9615	4.6445	4.1040	1.5209	2.2081	2.5810	5.8264
H2	1.0974		1.7714	1.7731	3.9100	3.4985	4.8214	4.4123	5.1744	4.7063	5.4795	4.5471	5.3787	4.6201	2.1633	2.5613	3.2807	6.1570
H3	1.0972	1.7714		1.7743	3.9129	3.4651	4.4995	4.7682	5.6456	5.4715	6.0052	4.5639	5.1359	4.5410	2.1643	2.5572	3.2847	6.5595
H4	1.0932	1.7731	1.7743		2.7642	2.0254	3.5362	3.4503	5.0882	4.9549	5.1369	4.2797	4.8268	4.6659	2.1799	3.1145	2.7617	6.1326
C5	3.1621	3.9100	3.9129	2.7642		1.0931	1.0977	1.0968	3.2229	3.6203	2.9324	2.5725	2.7405	3.4895	2.5511	3.5169	1.5261	4.1951
H6	2.7478	3.4985	3.4651	2.0254	1.0931		1.7757	1.7732	4.1972	4.4240	3.9053	3.5224	3.7536	4.3164	2.7136	3.7947	2.1864	5.2168
H7	3.9437	4.8214	4.4995	3.5362	1.0977	1.7757		1.7731	3.6222	4.2686	3.2955	2.8037	2.5222	3.7264	3.2698	4.1442	2.1592	4.4206
H8	3.8757	4.4123	4.7682	3.4503	1.0968	1.7732	1.7731		2.9370	3.3025	2.3278	2.8544	3.0801	3.8817	3.2443	4.1363	2.1712	3.9097
C9	4.8431	5.1744	5.6456	5.0882	3.2229	4.1972	3.6222	2.9370		1.0949	1.0945	1.5560	2.1842	2.1778	3.4887	3.6186	2.5584	1.0958
H10	4.6041	4.7063	5.4715	4.9549	3.6203	4.4240	4.2686	3.3025	1.0949		1.7775	2.1814	3.0844	2.5153	3.3635	3.3747	2.7937	1.7813
H11	5.1212	5.4795	6.0052	5.1369	2.9324	3.9053	3.2955	2.3278	1.0945	1.7775		2.1980	2.5376	3.0910	3.9385	4.3228	2.8241	1.7761
C12	3.9615	4.5471	4.5639	4.2797	2.5725	3.5224	2.8037	2.8544	1.5560	2.1814	2.1980		1.0987	1.0979	2.4983	2.6499	1.5297	2.1969
H13	4.6445	5.3787	5.1359	4.8268	2.7405	3.7536	2.5222	3.0801	2.1842	3.0844	2.5376	1.0987		1.7730	3.2687	3.5054	2.1593	2.5250
H14	4.1040	4.6201	4.5410	4.6659	3.4895	4.3164	3.7264	3.8817	2.1778	2.5153	3.0910	1.0979	1.7730		2.5887	2.2792	2.1553	2.5114
C15	1.5209	2.1633	2.1643	2.1799	2.5511	2.7136	3.2698	3.2443	3.4887	3.3635	3.9385	2.4983	3.2687	2.5887		1.0920	1.3485	4.4011
H16	2.2081	2.5613	2.5572	3.1145	3.5169	3.7947	4.1442	4.1363	3.6186	3.3747	4.3228	2.6499	3.5054	2.2792	1.0920		2.0914	4.3567
C17	2.5810	3.2807	3.2847	2.7617	1.5261	2.1864	2.1592	2.1712	2.5584	2.7937	2.8241	1.5297	2.1593	2.1553	1.3485	2.0914		3.5074
H18	5.8264	6.1570	6.5595	6.1326	4.1951	5.2168	4.4206	3.9097	1.0958	1.7813	1.7761	2.1969	2.5250	2.5114	4.4011	4.3567	3.5074

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	114.360	C1	C15	C17	128.072
H2	C1	H3	107.636	H2	C1	H4	108.077
H2	C1	C15	110.376	H3	C1	H4	108.190
H3	C1	C15	110.462	H4	C1	C15	111.957
C5	C17	C12	114.673	C5	C17	C15	124.996
H6	C5	H7	108.292	H6	C5	H8	108.142
H6	C5	C17	112.122	H7	C5	H8	107.802
H7	C5	C17	109.673	H8	C5	C17	110.679
C9	C12	H13	109.518	C9	C12	H14	109.068
C9	C12	C17	112.016	H10	C9	H11	108.561
H10	C9	C12	109.523	H10	C9	H18	108.804
H11	C9	C12	110.845	H11	C9	H18	108.369
C12	C9	H18	110.684	C12	C17	C15	120.322
H13	C12	H14	107.639	H13	C12	C17	109.379
H14	C12	C17	109.118	H16	C15	C17	117.568

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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