CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-234.237652
Energy at 298.15K	-234.250026
Nuclear repulsion energy	237.515073

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	2980	70.22
2	A	3270	2971	23.93
3	A	3250	2953	13.04
4	A	3232	2936	67.00
5	A	3220	2926	68.48
6	A	3204	2911	29.52
7	A	3198	2905	20.62
8	A	3193	2901	36.78
9	A	3164	2874	36.58
10	A	3159	2870	22.98
11	A	3155	2866	67.40
12	A	3145	2857	39.52
13	A	1886	1713	2.47
14	A	1626	1477	3.12
15	A	1620	1472	9.82
16	A	1618	1470	4.83
17	A	1610	1462	5.95
18	A	1607	1460	8.75
19	A	1602	1455	4.03
20	A	1598	1452	0.43
21	A	1547	1406	2.08
22	A	1542	1401	1.64
23	A	1531	1391	1.69
24	A	1492	1355	1.24
25	A	1477	1342	7.73
26	A	1389	1262	0.13
27	A	1328	1206	2.91
28	A	1229	1116	3.86
29	A	1190	1081	7.54
30	A	1166	1060	0.13
31	A	1164	1057	4.43
32	A	1130	1026	1.41
33	A	1084	985	1.96
34	A	1055	958	5.99
35	A	986	896	1.41
36	A	940	854	12.60
37	A	845	768	1.10
38	A	793	721	1.26
39	A	596	542	5.23
40	A	528	480	2.95
41	A	431	392	0.34
42	A	343	311	0.67
43	A	329	299	0.22
44	A	254	230	0.19
45	A	201	183	1.16
46	A	118	107	0.53
47	A	114	103	0.06
48	A	63	58	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38249.3 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 34749.5 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/6-311G**

A	B	C
0.20820	0.06747	0.05713

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.529	-0.338	0.250
H2	-2.845	-0.869	1.146
H3	-3.201	-0.641	-0.550
H4	-2.674	0.719	0.427
C5	-0.087	1.597	-0.060
H6	-1.091	1.995	-0.015
H7	0.422	2.074	-0.895
H8	0.431	1.902	0.845
C9	2.348	-0.330	0.541
H10	2.007	-0.795	1.462
H11	2.560	0.714	0.752
C12	1.300	-0.489	-0.567
H13	1.672	-0.011	-1.473
H14	1.187	-1.543	-0.797
C15	-1.109	-0.699	-0.092
H16	-0.950	-1.756	-0.245
C17	-0.056	0.095	-0.224
H18	3.282	-0.801	0.251

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0877	1.0878	1.0817	3.1313	2.7538	3.9798	3.7597	4.8854	4.7178	5.2213	3.9183	4.5525	4.0448	1.5048	2.1792	2.5547	5.8297
H2	1.0877		1.7477	1.7515	3.8909	3.5533	4.8471	4.3009	5.2552	4.8630	5.6459	4.5008	5.2909	4.5261	2.1389	2.5121	3.2526	6.1922
H3	1.0878	1.7477		1.7548	3.8657	3.4184	4.5404	4.6480	5.6637	5.5859	6.0602	4.5039	4.9997	4.4873	2.1426	2.5309	3.2459	6.5347
H4	1.0817	1.7515	1.7548		2.7751	2.0810	3.6289	3.3493	5.1316	5.0282	5.2449	4.2711	4.7990	4.6398	2.1748	3.0904	2.7688	6.1499
C5	3.1313	3.8909	3.8657	2.7751		1.0808	1.0876	1.0870	3.1625	3.5249	2.9068	2.5557	2.7702	3.4681	2.5130	3.4673	1.5114	4.1473
H6	2.7538	3.5533	3.4184	2.0810	1.0808		1.7517	1.7509	4.1878	4.4233	3.9450	3.4916	3.7123	4.2804	2.6949	3.7609	2.1737	5.1975
H7	3.9798	4.8471	4.5404	3.6289	1.0876	1.7517		1.7483	3.3980	4.0369	3.0222	2.7287	2.4985	3.6986	3.2672	4.1200	2.1438	4.2142
H8	3.7597	4.3009	4.6480	3.3493	1.0870	1.7509	1.7483		2.9573	3.1840	2.4403	2.9096	3.2514	3.8909	3.1645	4.0593	2.1559	3.9736
C9	4.8854	5.2552	5.6637	5.1316	3.1625	4.1878	3.3980	2.9573		1.0863	1.0855	1.5333	2.1481	2.1471	3.5335	3.6781	2.5585	1.0862
H10	4.7178	4.8630	5.5859	5.0282	3.5249	4.4233	4.0369	3.1840	1.0863		1.7566	2.1705	3.0561	2.5171	3.4838	3.5476	2.8097	1.7582
H11	5.2213	5.6459	6.0602	5.2449	2.9068	3.9450	3.0222	2.4403	1.0855	1.7566		2.1850	2.5026	3.0624	4.0214	4.4066	2.8609	1.7511
C12	3.9183	4.5008	4.5039	4.2711	2.5557	3.4916	2.7287	2.9096	1.5333	2.1705	2.1850		1.0896	1.0851	2.4642	2.6025	1.5161	2.1670
H13	4.5525	5.2909	4.9997	4.7990	2.7702	3.7123	2.4985	3.2514	2.1481	3.0561	2.5026	1.0896		1.7437	3.1799	3.3808	2.1349	2.4878
H14	4.0448	4.5261	4.4873	4.6398	3.4681	4.2804	3.6986	3.8909	2.1471	2.5171	3.0624	1.0851	1.7437		2.5460	2.2178	2.1350	2.4572
C15	1.5048	2.1389	2.1426	2.1748	2.5130	2.6949	3.2672	3.1645	3.5335	3.4838	4.0214	2.4642	3.1799	2.5460		1.0801	1.3245	4.4057
H16	2.1792	2.5121	2.5309	3.0904	3.4673	3.7609	4.1200	4.0593	3.6781	3.5476	4.4066	2.6025	3.3808	2.2178	1.0801		2.0554	4.3670
C17	2.5547	3.2526	3.2459	2.7688	1.5114	2.1737	2.1438	2.1559	2.5585	2.8097	2.8609	1.5161	2.1349	2.1350	1.3245	2.0554		3.4893
H18	5.8297	6.1922	6.5347	6.1499	4.1473	5.1975	4.2142	3.9736	1.0862	1.7582	1.7511	2.1670	2.4878	2.4572	4.4057	4.3670	3.4893

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	113.916	C1	C15	C17	128.981
H2	C1	H3	106.906	H2	C1	H4	107.676
H2	C1	C15	110.150	H3	C1	H4	107.970
H3	C1	C15	110.435	H4	C1	C15	113.449
C5	C17	C12	115.163	C5	C17	C15	124.645
H6	C5	H7	107.769	H6	C5	H8	107.736
H6	C5	C17	112.918	H7	C5	H8	107.027
H7	C5	C17	110.076	H8	C5	C17	111.078
C9	C12	H13	108.785	C9	C12	H14	108.966
C9	C12	C17	114.073	H10	C9	H11	107.970
H10	C9	C12	110.749	H10	C9	H18	108.054
H11	C9	C12	111.965	H11	C9	H18	107.481
C12	C9	H18	110.469	C12	C17	C15	120.192
H13	C12	H14	106.610	H13	C12	C17	108.937
H14	C12	C17	109.206	H16	C15	C17	117.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.201
2	H	0.096
3	H	0.096
4	H	0.088
5	C	-0.193
6	H	0.095
7	H	0.094
8	H	0.104
9	C	-0.232
10	H	0.090
11	H	0.087
12	C	-0.161
13	H	0.094
14	H	0.090
15	C	-0.138
16	H	0.081
17	C	-0.180
18	H	0.090

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

	x	y	z	Total
	0.046	0.167	0.019	0.174
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.580	0.175	-0.698
y	0.175	-39.167	0.124
z	-0.698	0.124	-41.625

Traceless
	x	y	z
x	0.816	0.175	-0.698
y	0.175	1.435	0.124
z	-0.698	0.124	-2.251

Polar
3z²-r²	-4.502
x²-y²	-0.412
xy	0.175
xz	-0.698
yz	0.124

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

	x	y	z
x	12.354	1.168	-0.362
y	1.168	9.748	-0.025
z	-0.362	-0.025	7.750

<r²> (average value of r²) Å²

<r²>	222.870
(<r²>)^1/2	14.929

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

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

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