CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-39.807372
Energy at 298.15K	-39.819760
Nuclear repulsion energy	132.566697

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	2991	95.57
2	A	3267	2981	21.47
3	A	3248	2964	25.94
4	A	3236	2953	75.14
5	A	3225	2943	88.21
6	A	3207	2926	51.72
7	A	3199	2919	51.41
8	A	3197	2917	7.81
9	A	3147	2871	38.25
10	A	3141	2866	36.52
11	A	3137	2863	83.20
12	A	3133	2859	62.84
13	A	1854	1692	3.31
14	A	1647	1503	3.98
15	A	1644	1500	10.65
16	A	1641	1497	11.05
17	A	1634	1491	5.67
18	A	1632	1489	10.69
19	A	1628	1485	5.53
20	A	1624	1482	0.93
21	A	1567	1430	7.24
22	A	1560	1423	0.84
23	A	1549	1414	3.92
24	A	1511	1379	0.69
25	A	1485	1355	5.64
26	A	1395	1273	0.13
27	A	1343	1226	1.80
28	A	1244	1135	2.62
29	A	1203	1097	9.02
30	A	1182	1078	2.73
31	A	1181	1077	3.20
32	A	1145	1044	1.71
33	A	1101	1005	2.40
34	A	1066	973	6.03
35	A	994	907	1.69
36	A	950	867	18.33
37	A	861	786	1.76
38	A	792	722	1.74
39	A	597	545	6.60
40	A	527	481	3.86
41	A	429	391	0.30
42	A	341	311	0.77
43	A	322	294	0.18
44	A	248	226	0.23
45	A	196	179	1.71
46	A	112	102	0.46
47	A	101	92	0.26
48	A	76	70	0.06

Unscaled Zero Point Vibrational Energy (zpe) 38396.3 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 35036.7 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-121G

A	B	C
0.20707	0.06617	0.05610

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.564	-0.335	0.245
H2	-2.884	-0.829	1.160
H3	-3.244	-0.652	-0.544
H4	-2.693	0.731	0.386
C5	-0.086	1.589	-0.089
H6	-1.089	1.996	-0.111
H7	0.477	2.054	-0.896
H8	0.376	1.902	0.845
C9	2.365	-0.314	0.536
H10	2.031	-0.737	1.480
H11	2.575	0.740	0.697
C12	1.303	-0.527	-0.568
H13	1.669	-0.087	-1.496
H14	1.192	-1.592	-0.750
C15	-1.137	-0.723	-0.092
H16	-0.988	-1.785	-0.228
C17	-0.062	0.073	-0.234
H18	3.300	-0.796	0.262

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0887	1.0887	1.0832	3.1547	2.7815	4.0315	3.7426	4.9379	4.7750	5.2699	3.9558	4.5835	4.0840	1.5170	2.1934	2.5793	5.8824
H2	1.0887		1.7506	1.7526	3.9040	3.5812	4.8826	4.2652	5.3120	4.9269	5.7000	4.5399	5.3235	4.5662	2.1530	2.5374	3.2746	6.2499
H3	1.0887	1.7506		1.7557	3.8988	3.4418	4.6140	4.6430	5.7223	5.6505	6.1107	4.5484	5.0360	4.5391	2.1560	2.5440	3.2775	6.5951
H4	1.0832	1.7526	1.7557		2.7852	2.1026	3.6664	3.3166	5.1675	5.0666	5.2775	4.2966	4.8207	4.6675	2.1834	3.1012	2.7818	6.1863
C5	3.1547	3.9040	3.8988	2.7852		1.0823	1.0883	1.0883	3.1660	3.5154	2.9021	2.5766	2.8055	3.4921	2.5400	3.4957	1.5235	4.1574
H6	2.7815	3.5812	3.4418	2.1026	1.0823		1.7528	1.7517	4.2056	4.4427	3.9568	3.5068	3.7236	4.3001	2.7201	3.7847	2.1836	5.2157
H7	4.0315	4.8826	4.6140	3.6664	1.0883	1.7528		1.7509	3.3499	3.9811	2.9434	2.7294	2.5224	3.7182	3.3106	4.1626	2.1567	4.1753
H8	3.7426	4.2652	4.6430	3.3166	1.0883	1.7517	1.7509		2.9941	3.1796	2.4920	2.9594	3.3332	3.9274	3.1719	4.0755	2.1689	4.0219
C9	4.9379	5.3120	5.7223	5.1675	3.1660	4.2056	3.3499	2.9941		1.0870	1.0866	1.5471	2.1600	2.1602	3.5817	3.7410	2.5766	1.0875
H10	4.7750	4.9269	5.6505	5.0666	3.5154	4.4427	3.9811	3.1796	1.0870		1.7588	2.1834	3.0673	2.5314	3.5368	3.6237	2.8247	1.7604
H11	5.2699	5.7000	6.1107	5.2775	2.9021	3.9568	2.9434	2.4920	1.0866	1.7588		2.1964	2.5123	3.0737	4.0675	4.4644	2.8759	1.7539
C12	3.9558	4.5399	4.5484	4.2966	2.5766	3.5068	2.7294	2.9594	1.5471	2.1834	2.1964		1.0904	1.0863	2.4931	2.6354	1.5283	2.1795
H13	4.5835	5.3235	5.0360	4.8207	2.8055	3.7236	2.5224	3.3332	2.1600	3.0673	2.5123	1.0904		1.7462	3.2009	3.3984	2.1482	2.5004
H14	4.0840	4.5662	4.5391	4.6675	3.4921	4.3001	3.7182	3.9274	2.1602	2.5314	3.0737	1.0863	1.7462		2.5712	2.2499	2.1479	2.4702
C15	1.5170	2.1530	2.1560	2.1834	2.5400	2.7201	3.3106	3.1719	3.5817	3.5368	4.0675	2.4931	3.2009	2.5712		1.0809	1.3446	4.4518
H16	2.1934	2.5374	2.5440	3.1012	3.4957	3.7847	4.1626	4.0755	3.7410	3.6237	4.4644	2.6354	3.3984	2.2499	1.0809		2.0759	4.4281
C17	2.5793	3.2746	3.2775	2.7818	1.5235	2.1836	2.1567	2.1689	2.5766	2.8247	2.8759	1.5283	2.1482	2.1479	1.3446	2.0759		3.5087
H18	5.8824	6.2499	6.5951	6.1863	4.1574	5.2157	4.1753	4.0219	1.0875	1.7604	1.7539	2.1795	2.5004	2.4702	4.4518	4.4281	3.5087

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	114.141	C1	C15	C17	128.564
H2	C1	H3	107.024	H2	C1	H4	107.601
H2	C1	C15	110.354	H3	C1	H4	107.877
H3	C1	C15	110.587	H4	C1	C15	113.155
C5	C17	C12	115.193	C5	C17	C15	124.531
H6	C5	H7	107.714	H6	C5	H8	107.608
H6	C5	C17	112.759	H7	C5	H8	107.113
H7	C5	C17	110.218	H8	C5	C17	111.194
C9	C12	H13	108.722	C9	C12	H14	108.973
C9	C12	C17	113.817	H10	C9	H11	108.028
H10	C9	C12	110.761	H10	C9	H18	108.111
H11	C9	C12	111.821	H11	C9	H18	107.555
C12	C9	H18	110.422	C12	C17	C15	120.276
H13	C12	H14	106.683	H13	C12	C17	109.093
H14	C12	C17	109.308	H16	C15	C17	117.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.546
2	H	0.149
3	H	0.150
4	H	0.153
5	C	-0.605
6	H	0.156
7	H	0.149
8	H	0.166
9	C	-0.462
10	H	0.143
11	H	0.144
12	C	-0.345
13	H	0.127
14	H	0.147
15	C	-0.240
16	H	0.157
17	C	0.412
18	H	0.146

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

	x	y	z	Total
	0.103	0.205	0.047	0.234
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.559	0.110	-0.733
y	0.110	-39.282	0.083
z	-0.733	0.083	-41.929

Traceless
	x	y	z
x	1.046	0.110	-0.733
y	0.110	1.462	0.083
z	-0.733	0.083	-2.508

Polar
3z²-r²	-5.017
x²-y²	-0.277
xy	0.110
xz	-0.733
yz	0.083

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

	x	y	z
x	12.354	1.366	-0.401
y	1.366	9.783	-0.070
z	-0.401	-0.070	7.813

<r²> (average value of r²) Å²

<r²>	187.283
(<r²>)^1/2	13.685

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

using model chemistry: HF/CEP-121G

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-121G

States and conformations

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