CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-39.887851
Energy at 298.15K	-39.900063
Nuclear repulsion energy	132.318481

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3335	2995	96.13
2	A	3323	2984	33.69
3	A	3307	2970	22.72
4	A	3290	2954	95.50
5	A	3275	2941	106.19
6	A	3266	2933	49.67
7	A	3258	2926	22.52
8	A	3257	2925	44.61
9	A	3221	2892	37.56
10	A	3215	2887	47.11
11	A	3212	2885	88.48
12	A	3208	2881	61.11
13	A	1899	1705	2.89
14	A	1635	1469	3.70
15	A	1629	1463	8.10
16	A	1628	1462	3.98
17	A	1619	1454	4.80
18	A	1617	1452	8.30
19	A	1613	1448	3.08
20	A	1609	1445	0.52
21	A	1561	1402	0.58
22	A	1555	1396	1.23
23	A	1543	1386	0.46
24	A	1488	1336	0.50
25	A	1483	1331	12.49
26	A	1386	1244	0.28
27	A	1329	1193	4.52
28	A	1225	1100	3.90
29	A	1186	1065	7.46
30	A	1169	1050	0.37
31	A	1164	1045	6.15
32	A	1130	1015	1.33
33	A	1087	976	2.30
34	A	1055	947	5.09
35	A	989	888	1.38
36	A	945	849	15.68
37	A	835	749	1.17
38	A	795	714	1.35
39	A	579	520	5.49
40	A	513	461	3.64
41	A	417	375	0.22
42	A	333	299	0.74
43	A	323	290	0.16
44	A	247	221	0.24
45	A	198	178	1.28
46	A	116	104	0.03
47	A	115	103	0.92
48	A	47	42	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38612.8 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 34674.3 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 HF/CEP-31G*

A	B	C
0.20104	0.06663	0.05632

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.553	-0.371	0.245
H2	-2.858	-0.906	1.148
H3	-3.231	-0.681	-0.555
H4	-2.701	0.692	0.420
C5	-0.102	1.616	-0.058
H6	-1.115	2.001	0.027
H7	0.376	2.110	-0.908
H8	0.446	1.915	0.838
C9	2.342	-0.366	0.553
H10	1.985	-0.894	1.440
H11	2.534	0.672	0.832
C12	1.314	-0.470	-0.597
H13	1.707	0.057	-1.471
H14	1.206	-1.517	-0.881
C15	-1.118	-0.725	-0.114
H16	-0.945	-1.782	-0.281
C17	-0.057	0.101	-0.244
H18	3.294	-0.809	0.253

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0935	1.0934	1.0873	3.1694	2.7826	4.0073	3.8175	4.9039	4.7210	5.2259	3.9585	4.6124	4.0880	1.5206	2.2024	2.5861	5.8634
H2	1.0935		1.7582	1.7626	3.9252	3.5701	4.8761	4.3555	5.2610	4.8511	5.6268	4.5431	5.3505	4.5838	2.1571	2.5434	3.2854	6.2176
H3	1.0934	1.7582		1.7648	3.9132	3.4658	4.5741	4.7121	5.6905	5.5883	6.0823	4.5503	5.0767	4.5276	2.1595	2.5522	3.2836	6.5767
H4	1.0873	1.7626	1.7648		2.7998	2.0944	3.6390	3.4029	5.1542	5.0509	5.2518	4.3019	4.8389	4.6734	2.1904	3.1134	2.7892	6.1829
C5	3.1694	3.9252	3.9132	2.7998		1.0868	1.0929	1.0924	3.2049	3.5911	2.9386	2.5781	2.7752	3.4933	2.5520	3.5077	1.5267	4.1849
H6	2.7826	3.5701	3.4658	2.0944	1.0868		1.7628	1.7612	4.2219	4.4700	3.9662	3.5207	3.7404	4.3115	2.7295	3.7993	2.1912	5.2334
H7	4.0073	4.8761	4.5741	3.6390	1.0929	1.7628		1.7582	3.4825	4.1379	3.1237	2.7628	2.5113	3.7206	3.3008	4.1572	2.1595	4.2881
H8	3.8175	4.3555	4.7121	3.4029	1.0924	1.7612	1.7582		2.9791	3.2584	2.4301	2.9156	3.2211	3.9128	3.2125	4.1054	2.1711	3.9841
C9	4.9039	5.2610	5.6905	5.1542	3.2049	4.2219	3.4825	2.9791		1.0922	1.0915	1.5456	2.1626	2.1609	3.5412	3.6745	2.5704	1.0927
H10	4.7210	4.8511	5.5883	5.0509	3.5911	4.4700	4.1379	3.2584	1.0922		1.7667	2.1858	3.0746	2.5261	3.4737	3.5118	2.8273	1.7692
H11	5.2259	5.6268	6.0823	5.2518	2.9386	3.9662	3.1237	2.4301	1.0915	1.7667		2.1991	2.5235	3.0803	4.0227	4.4005	2.8635	1.7622
C12	3.9585	4.5431	4.5503	4.3019	2.5781	3.5207	2.7628	2.9156	1.5456	2.1858	2.1991		1.0936	1.0899	2.4924	2.6314	1.5270	2.1817
H13	4.6124	5.3505	5.0767	4.8389	2.7752	3.7404	2.5113	3.2211	2.1626	3.0746	2.5235	1.0936		1.7532	3.2302	3.4397	2.1500	2.4983
H14	4.0880	4.5838	4.5276	4.6734	3.4933	4.3115	3.7206	3.9128	2.1609	2.5261	3.0803	1.0899	1.7532		2.5727	2.2495	2.1498	2.4794
C15	1.5206	2.1571	2.1595	2.1904	2.5520	2.7295	3.3008	3.2125	3.5412	3.4737	4.0227	2.4924	3.2302	2.5727		1.0841	1.3503	4.4282
H16	2.2024	2.5434	2.5522	3.1134	3.5077	3.7993	4.1572	4.1054	3.6745	3.5118	4.4005	2.6314	3.4397	2.2495	1.0841		2.0821	4.3823
C17	2.5861	3.2854	3.2836	2.7892	1.5267	2.1912	2.1595	2.1711	2.5704	2.8273	2.8635	1.5270	2.1500	2.1498	1.3503	2.0821		3.5085
H18	5.8634	6.2176	6.5767	6.1829	4.1849	5.2334	4.2881	3.9841	1.0927	1.7692	1.7622	2.1817	2.4983	2.4794	4.4282	4.3823	3.5085

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	114.415	C1	C15	C17	128.430
H2	C1	H3	107.024	H2	C1	H4	107.845
H2	C1	C15	110.142	H3	C1	H4	108.052
H3	C1	C15	110.333	H4	C1	C15	113.216
C5	C17	C12	115.188	C5	C17	C15	124.894
H6	C5	H7	107.942	H6	C5	H8	107.839
H6	C5	C17	112.869	H7	C5	H8	107.136
H7	C5	C17	109.944	H8	C5	C17	110.897
C9	C12	H13	108.844	C9	C12	H14	108.928
C9	C12	C17	113.556	H10	C9	H11	108.001
H10	C9	C12	110.751	H10	C9	H18	108.145
H11	C9	C12	111.843	H11	C9	H18	107.567
C12	C9	H18	110.392	C12	C17	C15	119.918
H13	C12	H14	106.826	H13	C12	C17	109.137
H14	C12	C17	109.331	H16	C15	C17	117.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.341
2	H	0.105
3	H	0.106
4	H	0.127
5	C	-0.176
6	H	0.131
7	H	0.102
8	H	0.103
9	C	-0.388
10	H	0.114
11	H	0.106
12	C	-0.200
13	H	0.084
14	H	0.125
15	C	-0.399
16	H	0.267
17	C	0.009
18	H	0.126

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.087	0.148	0.030	0.174
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.257	0.266	-0.825
y	0.266	-38.684	0.075
z	-0.825	0.075	-41.252

Traceless
	x	y	z
x	0.711	0.266	-0.825
y	0.266	1.570	0.075
z	-0.825	0.075	-2.281

Polar
3z²-r²	-4.562
x²-y²	-0.573
xy	0.266
xz	-0.825
yz	0.075

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.693	1.290	-0.323
y	1.290	9.164	0.004
z	-0.323	0.004	7.125

<r²> (average value of r²) Å²

<r²>	186.930
(<r²>)^1/2	13.672

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

using model chemistry: HF/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: HF/CEP-31G*

States and conformations

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