CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-231.407055
Energy at 298.15K	-231.419039
Nuclear repulsion energy	236.692862

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3770	3078	0.81
2	A	3761	3071	0.80
3	A	3757	3068	2.05
4	A	3751	3063	2.10
5	A	3731	3046	1.18
6	A	3721	3039	1.26
7	A	3720	3037	1.49
8	A	3696	3018	13.67
9	A	3600	2940	4.44
10	A	3570	2915	2.35
11	A	3567	2913	1.06
12	A	3562	2908	3.66
13	A	2116	1728	0.53
14	A	1846	1507	0.66
15	A	1841	1503	1.96
16	A	1839	1501	1.00
17	A	1832	1496	2.32
18	A	1829	1494	3.24
19	A	1825	1490	1.27
20	A	1819	1485	1.09
21	A	1742	1423	0.02
22	A	1738	1419	0.22
23	A	1733	1415	5.82
24	A	1652	1349	13.64
25	A	1626	1328	10.35
26	A	1522	1242	0.08
27	A	1458	1191	6.62
28	A	1344	1097	1.29
29	A	1306	1066	6.22
30	A	1278	1044	1.07
31	A	1275	1041	0.17
32	A	1247	1018	1.45
33	A	1211	989	1.52
34	A	1162	949	3.84
35	A	1104	902	0.64
36	A	1024	836	6.26
37	A	931	760	2.23
38	A	875	715	1.39
39	A	637	520	1.32
40	A	563	459	1.15
41	A	447	365	0.07
42	A	356	291	0.33
43	A	331	271	0.10
44	A	241	197	0.08
45	A	201	165	0.44
46	A	81	66	0.01
47	A	78	64	0.10
48	A	61	49	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43188.2 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 35263.2 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/STO-3G

A	B	C
0.20486	0.06729	0.05705

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.526	-0.345	0.257
H2	-2.834	-0.871	1.159
H3	-3.205	-0.642	-0.540
H4	-2.649	0.717	0.430
C5	-0.110	1.604	-0.062
H6	-1.109	1.998	-0.210
H7	0.552	2.087	-0.775
H8	0.218	1.889	0.936
C9	2.345	-0.322	0.562
H10	1.994	-0.817	1.462
H11	2.513	0.726	0.792
C12	1.321	-0.481	-0.584
H13	1.706	0.023	-1.471
H14	1.225	-1.537	-0.828
C15	-1.095	-0.715	-0.099
H16	-0.944	-1.778	-0.247
C17	-0.061	0.087	-0.238
H18	3.296	-0.762	0.278

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0881	1.0882	1.0834	3.1210	2.7784	4.0567	3.6029	4.8807	4.7021	5.1792	3.9402	4.5858	4.0826	1.5203	2.1929	2.5512	5.8374
H2	1.0881		1.7535	1.7572	3.8779	3.6172	4.8944	4.1207	5.2424	4.8384	5.5924	4.5226	5.3220	4.5681	2.1521	2.5240	3.2495	6.1944
H3	1.0882	1.7535		1.7600	3.8541	3.3873	4.6494	4.5053	5.6673	5.5741	6.0281	4.5287	5.0421	4.5285	2.1563	2.5467	3.2412	6.5536
H4	1.0834	1.7572	1.7600		2.7338	2.1030	3.6841	3.1377	5.1023	4.9977	5.1742	4.2686	4.8015	4.6548	2.1781	3.0966	2.7457	6.1282
C5	3.1210	3.8779	3.8541	2.7338		1.0837	1.0863	1.0880	3.1820	3.5516	2.8949	2.5825	2.7897	3.4978	2.5201	3.4887	1.5283	4.1617
H6	2.7784	3.6172	3.3873	2.1030	1.0837		1.7562	1.7566	4.2314	4.5113	3.9672	3.4911	3.6618	4.2803	2.7153	3.7799	2.1794	5.2213
H7	4.0567	4.8944	4.6494	3.6841	1.0863	1.7562		1.7548	3.2867	3.9395	2.8555	2.6873	2.4646	3.6858	3.3196	4.1780	2.1595	4.0938
H8	3.6029	4.1207	4.5053	3.1377	1.0880	1.7566	1.7548		3.0905	3.2796	2.5770	3.0241	3.3894	3.9824	3.0944	4.0245	2.1686	4.1157
C9	4.8807	5.2424	5.6673	5.1023	3.1820	4.2314	3.2867	3.0905		1.0860	1.0854	1.5455	2.1584	2.1592	3.5253	3.6873	2.5685	1.0861
H10	4.7021	4.8384	5.5741	4.9977	3.5516	4.5113	3.9395	3.2796	1.0860		1.7602	2.1807	3.0646	2.5207	3.4634	3.5329	2.8169	1.7606
H11	5.1792	5.5924	6.0281	5.1742	2.8949	3.9672	2.8555	2.5770	1.0854	1.7602		2.1847	2.5033	3.0662	3.9861	4.3934	2.8453	1.7585
C12	3.9402	4.5226	4.5287	4.2686	2.5825	3.4911	2.6873	3.0241	1.5455	2.1807	2.1847		1.0899	1.0874	2.4752	2.6319	1.5337	2.1741
H13	4.5858	5.3220	5.0421	4.8015	2.7897	3.6618	2.4646	3.3894	2.1584	3.0646	2.5033	1.0899		1.7540	3.2047	3.4299	2.1552	2.4913
H14	4.0826	4.5681	4.5285	4.6548	3.4978	4.2803	3.6858	3.9824	2.1592	2.5207	3.0662	1.0874	1.7540		2.5670	2.2588	2.1537	2.4726
C15	1.5203	2.1521	2.1563	2.1781	2.5201	2.7153	3.3196	3.0944	3.5253	3.4634	3.9861	2.4752	3.2047	2.5670		1.0839	1.3160	4.4081
H16	2.1929	2.5240	2.5467	3.0966	3.4887	3.7799	4.1780	4.0245	3.6873	3.5329	4.3934	2.6319	3.4299	2.2588	1.0839		2.0637	4.3923
C17	2.5512	3.2495	3.2412	2.7457	1.5283	2.1794	2.1595	2.1686	2.5685	2.8169	2.8453	1.5337	2.1552	2.1537	1.3160	2.0637		3.5017
H18	5.8374	6.1944	6.5536	6.1282	4.1617	5.2213	4.0938	4.1157	1.0861	1.7606	1.7585	2.1741	2.4913	2.4726	4.4081	4.3923	3.5017

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	113.662	C1	C15	C17	128.036
H2	C1	H3	107.366	H2	C1	H4	108.041
H2	C1	C15	110.090	H3	C1	H4	108.286
H3	C1	C15	110.416	H4	C1	C15	112.474
C5	C17	C12	115.004	C5	C17	C15	124.594
H6	C5	H7	108.059	H6	C5	H8	107.968
H6	C5	C17	111.978	H7	C5	H8	107.614
H7	C5	C17	110.217	H8	C5	C17	110.851
C9	C12	H13	108.741	C9	C12	H14	108.942
C9	C12	C17	113.048	H10	C9	H11	108.314
H10	C9	C12	110.720	H10	C9	H18	108.297
H11	C9	C12	111.074	H11	C9	H18	108.156
C12	C9	H18	110.187	C12	C17	C15	120.398
H13	C12	H14	107.338	H13	C12	C17	109.292
H14	C12	C17	109.320	H16	C15	C17	118.301

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.187
2	H	0.063
3	H	0.063
4	H	0.063
5	C	-0.189
6	H	0.064
7	H	0.061
8	H	0.064
9	C	-0.177
10	H	0.059
11	H	0.058
12	C	-0.101
13	H	0.054
14	H	0.056
15	C	-0.069
16	H	0.049
17	C	0.012
18	H	0.058

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

	x	y	z	Total
	0.088	0.130	0.034	0.161
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.232	0.113	-0.375
y	0.113	-37.079	0.020
z	-0.375	0.020	-38.171

Traceless
	x	y	z
x	0.393	0.113	-0.375
y	0.113	0.622	0.020
z	-0.375	0.020	-1.015

Polar
3z²-r²	-2.030
x²-y²	-0.153
xy	0.113
xz	-0.375
yz	0.020

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

	x	y	z
x	6.632	0.963	-0.356
y	0.963	5.158	0.002
z	-0.356	0.002	3.493

<r²> (average value of r²) Å²

<r²>	221.856
(<r²>)^1/2	14.895

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

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

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