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	-39.909805
Energy at 298.15K	-39.922110
Nuclear repulsion energy	132.880628

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	3302	2983	87.06
2	A	3291	2973	29.60
3	A	3272	2956	20.64
4	A	3256	2941	78.93
5	A	3244	2930	86.43
6	A	3229	2917	41.88
7	A	3223	2911	26.14
8	A	3222	2910	36.82
9	A	3184	2876	33.51
10	A	3178	2871	41.78
11	A	3176	2869	78.13
12	A	3168	2862	51.49
13	A	1863	1683	2.77
14	A	1640	1481	2.52
15	A	1634	1477	7.34
16	A	1633	1475	4.96
17	A	1624	1467	6.29
18	A	1623	1466	6.22
19	A	1618	1461	3.37
20	A	1613	1457	0.65
21	A	1558	1408	1.38
22	A	1554	1404	1.50
23	A	1543	1394	0.86
24	A	1493	1349	0.46
25	A	1480	1337	12.83
26	A	1389	1255	0.38
27	A	1326	1198	2.95
28	A	1227	1109	3.02
29	A	1188	1073	7.15
30	A	1164	1051	0.08
31	A	1161	1049	6.78
32	A	1130	1021	2.66
33	A	1085	980	1.29
34	A	1050	949	4.25
35	A	983	888	1.28
36	A	931	841	13.52
37	A	841	760	0.99
38	A	788	712	1.21
39	A	587	530	5.26
40	A	520	469	2.98
41	A	426	385	0.21
42	A	336	304	0.79
43	A	323	292	0.21
44	A	253	228	0.15
45	A	197	178	1.33
46	A	115	104	0.53
47	A	109	98	0.07
48	A	73	66	0.03

Unscaled Zero Point Vibrational Energy (zpe) 38408.5 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 34698.3 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-121G*

A	B	C
0.20741	0.06667	0.05649

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	-2.555	-0.340	0.245
H2	-2.874	-0.857	1.148
H3	-3.229	-0.648	-0.553
H4	-2.691	0.722	0.407
C5	-0.089	1.589	-0.085
H6	-1.092	1.997	-0.095
H7	0.467	2.056	-0.897
H8	0.385	1.899	0.845
C9	2.355	-0.319	0.536
H10	2.020	-0.752	1.476
H11	2.567	0.733	0.708
C12	1.298	-0.520	-0.568
H13	1.667	-0.071	-1.491
H14	1.187	-1.583	-0.762
C15	-1.127	-0.716	-0.095
H16	-0.974	-1.778	-0.234
C17	-0.064	0.076	-0.234
H18	3.290	-0.800	0.258

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	1.0888	1.0832	3.1481	2.7774	4.0211	3.7435	4.9181	4.7555	5.2537	3.9420	4.5722	4.0698	1.5152	2.1904	2.5702	5.8629
H2	1.0887		1.7499	1.7538	3.9065	3.5865	4.8809	4.2787	5.2919	4.9063	5.6860	4.5242	5.3105	4.5466	2.1487	2.5239	3.2676	6.2284
H3	1.0888	1.7499		1.7574	3.8839	3.4307	4.5919	4.6368	5.6985	5.6286	6.0907	4.5294	5.0182	4.5194	2.1527	2.5429	3.2624	6.5713
H4	1.0832	1.7538	1.7574		2.7866	2.1055	3.6672	3.3221	5.1537	5.0507	5.2671	4.2908	4.8190	4.6611	2.1838	3.1006	2.7805	6.1736
C5	3.1481	3.9065	3.8839	2.7866		1.0825	1.0886	1.0882	3.1620	3.5162	2.9014	2.5707	2.7958	3.4864	2.5286	3.4852	1.5211	4.1526
H6	2.7774	3.5865	3.4307	2.1055	1.0825		1.7534	1.7531	4.1999	4.4391	3.9538	3.5030	3.7192	4.2961	2.7131	3.7792	2.1829	5.2102
H7	4.0211	4.8809	4.5919	3.6672	1.0886	1.7534		1.7501	3.3550	3.9904	2.9560	2.7267	2.5132	3.7124	3.2964	4.1489	2.1541	4.1785
H8	3.7435	4.2787	4.6368	3.3221	1.0882	1.7531	1.7501		2.9827	3.1781	2.4786	2.9470	3.3138	3.9186	3.1637	4.0661	2.1657	4.0088
C9	4.9181	5.2919	5.6985	5.1537	3.1620	4.1999	3.3550	2.9827		1.0875	1.0868	1.5412	2.1551	2.1556	3.5605	3.7150	2.5689	1.0879
H10	4.7555	4.9063	5.6286	5.0507	3.5162	4.4391	3.9904	3.1781	1.0875		1.7587	2.1801	3.0647	2.5286	3.5174	3.5974	2.8201	1.7602
H11	5.2537	5.6860	6.0907	5.2671	2.9014	3.9538	2.9560	2.4786	1.0868	1.7587		2.1930	2.5089	3.0711	4.0488	4.4423	2.8713	1.7533
C12	3.9420	4.5242	4.5294	4.2908	2.5707	3.5030	2.7267	2.9470	1.5412	2.1801	2.1930		1.0907	1.0866	2.4788	2.6186	1.5241	2.1744
H13	4.5722	5.3105	5.0182	4.8190	2.7958	3.7192	2.5132	3.3138	2.1551	3.0647	2.5089	1.0907		1.7463	3.1891	3.3864	2.1439	2.4955
H14	4.0698	4.5466	4.5194	4.6611	3.4864	4.2961	3.7124	3.9186	2.1556	2.5286	3.0711	1.0866	1.7463		2.5598	2.2332	2.1443	2.4651
C15	1.5152	2.1487	2.1527	2.1838	2.5286	2.7131	3.2964	3.1637	3.5605	3.5174	4.0488	2.4788	3.1891	2.5598		1.0819	1.3330	4.4318
H16	2.1904	2.5239	2.5429	3.1006	3.4852	3.7792	4.1489	4.0661	3.7150	3.5974	4.4423	2.6186	3.3864	2.2332	1.0819		2.0653	4.4023
C17	2.5702	3.2676	3.2624	2.7805	1.5211	2.1829	2.1541	2.1657	2.5689	2.8201	2.8713	1.5241	2.1439	2.1443	1.3330	2.0653		3.5013
H18	5.8629	6.2284	6.5713	6.1736	4.1526	5.2102	4.1785	4.0088	1.0879	1.7602	1.7533	2.1744	2.4955	2.4651	4.4318	4.4023	3.5013

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	113.961	C1	C15	C17	128.840
H2	C1	H3	106.956	H2	C1	H4	107.704
H2	C1	C15	110.141	H3	C1	H4	108.021
H3	C1	C15	110.448	H4	C1	C15	113.326
C5	C17	C12	115.170	C5	C17	C15	124.613
H6	C5	H7	107.726	H6	C5	H8	107.720
H6	C5	C17	112.859	H7	C5	H8	107.024
H7	C5	C17	110.159	H8	C5	C17	111.114
C9	C12	H13	108.731	C9	C12	H14	109.006
C9	C12	C17	113.872	H10	C9	H11	107.965
H10	C9	C12	110.876	H10	C9	H18	108.026
H11	C9	C12	111.958	H11	C9	H18	107.457
C12	C9	H18	110.402	C12	C17	C15	120.217
H13	C12	H14	106.656	H13	C12	C17	109.030
H14	C12	C17	109.295	H16	C15	C17	117.198

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.541
2	H	0.162
3	H	0.162
4	H	0.168
5	C	-0.600
6	H	0.174
7	H	0.164
8	H	0.177
9	C	-0.529
10	H	0.158
11	H	0.158
12	C	-0.307
13	H	0.147
14	H	0.170
15	C	-0.318
16	H	0.203
17	C	0.283
18	H	0.169

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

	x	y	z	Total
	0.058	0.160	0.024	0.172
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.531	0.128	-0.741
y	0.128	-39.043	0.071
z	-0.741	0.071	-41.619

Traceless
	x	y	z
x	0.800	0.128	-0.741
y	0.128	1.532	0.071
z	-0.741	0.071	-2.332

Polar
3z²-r²	-4.664
x²-y²	-0.488
xy	0.128
xz	-0.741
yz	0.071

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

	x	y	z
x	12.456	1.245	-0.375
y	1.245	9.877	-0.054
z	-0.375	-0.054	7.955

<r²> (average value of r²) Å²

<r²>	186.227
(<r²>)^1/2	13.646

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)