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	-39.790851
Energy at 298.15K	-39.803126
Nuclear repulsion energy	132.136130

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	3333	3004	119.54
2	A	3321	2993	31.42
3	A	3304	2978	31.78
4	A	3291	2966	106.75
5	A	3278	2955	121.96
6	A	3263	2941	71.47
7	A	3254	2934	69.29
8	A	3254	2933	6.31
9	A	3209	2893	47.17
10	A	3203	2887	42.03
11	A	3199	2883	108.45
12	A	3196	2881	73.57
13	A	1880	1695	3.06
14	A	1644	1482	6.12
15	A	1641	1479	13.84
16	A	1638	1477	8.75
17	A	1632	1471	4.22
18	A	1629	1468	14.33
19	A	1624	1464	6.64
20	A	1621	1461	1.03
21	A	1572	1417	5.45
22	A	1566	1411	0.72
23	A	1554	1401	2.99
24	A	1516	1366	1.07
25	A	1492	1345	4.06
26	A	1396	1258	0.06
27	A	1350	1217	2.11
28	A	1244	1121	2.92
29	A	1204	1085	9.94
30	A	1188	1071	0.45
31	A	1187	1070	5.54
32	A	1148	1035	1.28
33	A	1105	996	3.05
34	A	1072	966	6.35
35	A	1000	902	1.84
36	A	967	872	21.99
37	A	860	775	2.20
38	A	797	718	1.98
39	A	593	534	7.55
40	A	523	471	4.66
41	A	424	382	0.28
42	A	338	305	0.82
43	A	323	291	0.15
44	A	244	220	0.37
45	A	196	177	1.79
46	A	108	97	0.53
47	A	102	92	0.47
48	A	59	53	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38768.0 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 34945.5 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 HF/CEP-31G

A	B	C
0.20224	0.06614	0.05602

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	-2.562	-0.356	0.247
H2	-2.874	-0.869	1.160
H3	-3.246	-0.667	-0.545
H4	-2.697	0.710	0.405
C5	-0.096	1.608	-0.071
H6	-1.107	2.004	-0.050
H7	0.435	2.092	-0.893
H8	0.398	1.910	0.854
C9	2.354	-0.346	0.552
H10	2.002	-0.839	1.459
H11	2.547	0.701	0.790
C12	1.315	-0.493	-0.591
H13	1.700	0.005	-1.484
H14	1.208	-1.548	-0.838
C15	-1.130	-0.731	-0.107
H16	-0.968	-1.790	-0.262
C17	-0.058	0.089	-0.244
H18	3.304	-0.799	0.264

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0925	1.0924	1.0863	3.1681	2.7877	4.0341	3.7763	4.9253	4.7468	5.2452	3.9684	4.6143	4.1002	1.5222	2.2036	2.5899	5.8824
H2	1.0925		1.7569	1.7591	3.9199	3.5829	4.8919	4.3032	5.2891	4.8854	5.6557	4.5552	5.3550	4.5952	2.1600	2.5498	3.2891	6.2427
H3	1.0924	1.7569		1.7616	3.9146	3.4575	4.6138	4.6774	5.7158	5.6207	6.1006	4.5646	5.0794	4.5501	2.1624	2.5555	3.2904	6.6012
H4	1.0863	1.7591	1.7616		2.7922	2.0995	3.6612	3.3492	5.1622	5.0588	5.2581	4.3050	4.8377	4.6792	2.1901	3.1124	2.7876	6.1894
C5	3.1681	3.9199	3.9146	2.7922		1.0857	1.0917	1.0917	3.1950	3.5682	2.9244	2.5832	2.7917	3.4996	2.5576	3.5137	1.5289	4.1795
H6	2.7877	3.5829	3.4575	2.0995	1.0857		1.7595	1.7583	4.2261	4.4748	3.9694	3.5196	3.7325	4.3119	2.7354	3.8024	2.1913	5.2356
H7	4.0341	4.8919	4.6138	3.6612	1.0917	1.7595		1.7572	3.4223	4.0716	3.0380	2.7470	2.5115	3.7214	3.3223	4.1764	2.1622	4.2343
H8	3.7763	4.3032	4.6774	3.3492	1.0917	1.7583	1.7572		3.0008	3.2395	2.4669	2.9495	3.2854	3.9337	3.1987	4.0992	2.1745	4.0167
C9	4.9253	5.2891	5.7158	5.1622	3.1950	4.2261	3.4223	3.0008		1.0909	1.0903	1.5512	2.1667	2.1654	3.5664	3.7133	2.5771	1.0913
H10	4.7468	4.8854	5.6207	5.0588	3.5682	4.4748	4.0716	3.2395	1.0909		1.7648	2.1891	3.0763	2.5314	3.5032	3.5624	2.8297	1.7673
H11	5.2452	5.6557	6.1006	5.2581	2.9244	3.9694	3.0380	2.4669	1.0903	1.7648		2.2020	2.5246	3.0819	4.0465	4.4352	2.8690	1.7607
C12	3.9684	4.5552	4.5646	4.3050	2.5832	3.5196	2.7470	2.9495	1.5512	2.1891	2.2020		1.0929	1.0889	2.5033	2.6468	1.5309	2.1864
H13	4.6143	5.3550	5.0794	4.8377	2.7917	3.7325	2.5115	3.2854	2.1667	3.0763	2.5246	1.0929		1.7519	3.2322	3.4406	2.1532	2.5048
H14	4.1002	4.5952	4.5501	4.6792	3.4996	4.3119	3.7214	3.9337	2.1654	2.5314	3.0819	1.0889	1.7519		2.5821	2.2647	2.1532	2.4830
C15	1.5222	2.1600	2.1624	2.1901	2.5576	2.7354	3.3223	3.1987	3.5664	3.5032	4.0465	2.5033	3.2322	2.5821		1.0826	1.3566	4.4495
H16	2.2036	2.5498	2.5555	3.1124	3.5137	3.8024	4.1764	4.0992	3.7133	3.5624	4.4352	2.6468	3.4406	2.2647	1.0826		2.0887	4.4171
C17	2.5899	3.2891	3.2904	2.7876	1.5289	2.1913	2.1622	2.1745	2.5771	2.8297	2.8690	1.5309	2.1532	2.1532	1.3566	2.0887		3.5144
H18	5.8824	6.2427	6.6012	6.1894	4.1795	5.2356	4.2343	4.0167	1.0913	1.7673	1.7607	2.1864	2.5048	2.4830	4.4495	4.4171	3.5144

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	114.503	C1	C15	C17	128.134
H2	C1	H3	107.050	H2	C1	H4	107.675
H2	C1	C15	110.319	H3	C1	H4	107.909
H3	C1	C15	110.515	H4	C1	C15	113.137
C5	C17	C12	115.182	C5	C17	C15	124.728
H6	C5	H7	107.821	H6	C5	H8	107.708
H6	C5	C17	112.784	H7	C5	H8	107.179
H7	C5	C17	110.075	H8	C5	C17	111.053
C9	C12	H13	108.822	C9	C12	H14	108.948
C9	C12	C17	113.472	H10	C9	H11	108.016
H10	C9	C12	110.691	H10	C9	H18	108.168
H11	C9	C12	111.751	H11	C9	H18	107.621
C12	C9	H18	110.457	C12	C17	C15	120.089
H13	C12	H14	106.827	H13	C12	C17	109.163
H14	C12	C17	109.393	H16	C15	C17	117.363

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.359
2	H	0.103
3	H	0.105
4	H	0.121
5	C	-0.213
6	H	0.126
7	H	0.102
8	H	0.104
9	C	-0.365
10	H	0.109
11	H	0.102
12	C	-0.217
13	H	0.078
14	H	0.119
15	C	-0.366
16	H	0.243
17	C	0.090
18	H	0.119

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

	x	y	z	Total
	0.121	0.189	0.057	0.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.371	0.226	-0.824
y	0.226	-38.986	0.056
z	-0.824	0.056	-41.637

Traceless
	x	y	z
x	0.941	0.226	-0.824
y	0.226	1.517	0.056
z	-0.824	0.056	-2.458

Polar
3z²-r²	-4.916
x²-y²	-0.384
xy	0.226
xz	-0.824
yz	0.056

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

	x	y	z
x	11.577	1.388	-0.349
y	1.388	9.064	-0.002
z	-0.349	-0.002	6.973

<r²> (average value of r²) Å²

<r²>	187.752
(<r²>)^1/2	13.702

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)