CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-234.209595
Energy at 298.15K	-234.221969
Nuclear repulsion energy	237.576376

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	2978	62.76
2	A	3278	2968	22.89
3	A	3259	2951	11.67
4	A	3242	2935	56.01
5	A	3232	2927	56.39
6	A	3211	2907	30.31
7	A	3205	2902	17.34
8	A	3201	2898	31.91
9	A	3169	2869	34.43
10	A	3164	2865	19.45
11	A	3159	2860	61.32
12	A	3149	2851	35.81
13	A	1897	1717	1.81
14	A	1627	1473	1.79
15	A	1621	1468	8.61
16	A	1619	1466	2.59
17	A	1610	1458	4.74
18	A	1608	1456	5.58
19	A	1602	1451	2.53
20	A	1597	1446	0.53
21	A	1548	1402	2.20
22	A	1543	1397	0.72
23	A	1531	1386	0.79
24	A	1493	1352	1.31
25	A	1478	1338	10.30
26	A	1390	1259	0.11
27	A	1326	1201	3.58
28	A	1231	1114	3.95
29	A	1191	1078	7.29
30	A	1166	1056	3.37
31	A	1165	1054	0.18
32	A	1132	1025	0.74
33	A	1083	980	1.81
34	A	1053	954	5.77
35	A	985	892	1.16
36	A	942	853	9.18
37	A	843	763	1.01
38	A	793	718	1.19
39	A	596	540	3.78
40	A	529	479	2.07
41	A	430	389	0.35
42	A	343	311	0.62
43	A	330	299	0.27
44	A	254	230	0.18
45	A	201	182	0.67
46	A	125	113	0.41
47	A	123	112	0.08
48	A	57	52	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38306.5 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 34686.6 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/6-31G(2df,p)

A	B	C
0.20764	0.06756	0.05718

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.527	-0.345	0.250
H2	-2.837	-0.871	1.150
H3	-3.200	-0.659	-0.545
H4	-2.681	0.713	0.417
C5	-0.089	1.600	-0.055
H6	-1.092	1.994	0.029
H7	0.387	2.083	-0.906
H8	0.461	1.907	0.831
C9	2.346	-0.338	0.542
H10	2.003	-0.814	1.456
H11	2.559	0.702	0.767
C12	1.300	-0.481	-0.571
H13	1.677	0.008	-1.468
H14	1.188	-1.532	-0.814
C15	-1.106	-0.696	-0.095
H16	-0.945	-1.753	-0.250
C17	-0.057	0.099	-0.224
H18	3.280	-0.807	0.248

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0879	1.0879	1.0818	3.1329	2.7523	3.9645	3.7858	4.8809	4.7106	5.2183	3.9157	4.5548	4.0420	1.5039	2.1757	2.5531	5.8246
H2	1.0879		1.7464	1.7516	3.8866	3.5364	4.8315	4.3235	5.2453	4.8497	5.6341	4.4974	5.2919	4.5271	2.1396	2.5137	3.2487	6.1832
H3	1.0879	1.7464		1.7543	3.8753	3.4364	4.5291	4.6773	5.6599	5.5761	6.0614	4.5031	5.0078	4.4813	2.1423	2.5232	3.2484	6.5292
H4	1.0818	1.7516	1.7543		2.7797	2.0774	3.6110	3.3865	5.1365	5.0344	5.2519	4.2715	4.8002	4.6392	2.1747	3.0883	2.7697	6.1535
C5	3.1329	3.8866	3.8753	2.7797		1.0809	1.0878	1.0870	3.1684	3.5335	2.9147	2.5540	2.7657	3.4663	2.5112	3.4656	1.5107	4.1514
H6	2.7523	3.5364	3.4364	2.0774	1.0809		1.7520	1.7501	4.1854	4.4156	3.9428	3.4933	3.7218	4.2826	2.6929	3.7599	2.1739	5.1967
H7	3.9645	4.8315	4.5291	3.6110	1.0878	1.7520		1.7467	3.4338	4.0717	3.0694	2.7415	2.5067	3.7036	3.2571	4.1130	2.1444	4.2484
H8	3.7858	4.3235	4.6773	3.3865	1.0870	1.7501	1.7467		2.9448	3.1889	2.4202	2.8923	3.2199	3.8806	3.1758	4.0666	2.1561	3.9559
C9	4.8809	5.2453	5.6599	5.1365	3.1684	4.1854	3.4338	2.9448		1.0861	1.0854	1.5337	2.1471	2.1466	3.5276	3.6685	2.5595	1.0861
H10	4.7106	4.8497	5.5761	5.0344	3.5335	4.4156	4.0717	3.1889	1.0861		1.7563	2.1710	3.0555	2.5172	3.4756	3.5330	2.8104	1.7582
H11	5.2183	5.6341	6.0614	5.2519	2.9147	3.9428	3.0694	2.4202	1.0854	1.7563		2.1849	2.5013	3.0617	4.0162	4.3980	2.8622	1.7512
C12	3.9157	4.4974	4.5031	4.2715	2.5540	3.4933	2.7415	2.8923	1.5337	2.1710	2.1849		1.0896	1.0853	2.4615	2.6002	1.5158	2.1670
H13	4.5548	5.2919	5.0078	4.8002	2.7657	3.7218	2.5067	3.2199	2.1471	3.0555	2.5013	1.0896		1.7435	3.1821	3.3853	2.1366	2.4858
H14	4.0420	4.5271	4.4813	4.6392	3.4663	4.2826	3.7036	3.8806	2.1466	2.5172	3.0617	1.0853	1.7435		2.5447	2.2171	2.1351	2.4556
C15	1.5039	2.1396	2.1423	2.1747	2.5112	2.6929	3.2571	3.1758	3.5276	3.4756	4.0162	2.4615	3.1821	2.5447		1.0799	1.3220	4.3999
H16	2.1757	2.5137	2.5232	3.0883	3.4656	3.7599	4.1130	4.0666	3.6685	3.5330	4.3980	2.6002	3.3853	2.2171	1.0799		2.0536	4.3577
C17	2.5531	3.2487	3.2484	2.7697	1.5107	2.1739	2.1444	2.1561	2.5595	2.8104	2.8622	1.5158	2.1366	2.1351	1.3220	2.0536		3.4897
H18	5.8246	6.1832	6.5292	6.1535	4.1514	5.1967	4.2484	3.9559	1.0861	1.7582	1.7512	2.1670	2.4858	2.4556	4.3999	4.3577	3.4897

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	113.709	C1	C15	C17	129.128
H2	C1	H3	106.763	H2	C1	H4	107.670
H2	C1	C15	110.255	H3	C1	H4	107.912
H3	C1	C15	110.470	H4	C1	C15	113.499
C5	C17	C12	115.098	C5	C17	C15	124.744
H6	C5	H7	107.772	H6	C5	H8	107.662
H6	C5	C17	112.982	H7	C5	H8	106.860
H7	C5	C17	110.164	H8	C5	C17	111.145
C9	C12	H13	108.676	C9	C12	H14	108.888
C9	C12	C17	114.130	H10	C9	H11	107.953
H10	C9	C12	110.766	H10	C9	H18	108.075
H11	C9	C12	111.935	H11	C9	H18	107.510
C12	C9	H18	110.452	C12	C17	C15	120.157
H13	C12	H14	106.579	H13	C12	C17	109.079
H14	C12	C17	109.219	H16	C15	C17	117.163

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.442
2	H	0.139
3	H	0.138
4	H	0.138
5	C	-0.459
6	H	0.141
7	H	0.136
8	H	0.142
9	C	-0.412
10	H	0.135
11	H	0.132
12	C	-0.261
13	H	0.120
14	H	0.126
15	C	-0.171
16	H	0.117
17	C	0.149
18	H	0.132

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

	x	y	z	Total
	0.049	0.136	0.012	0.145
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.284	0.217	-0.631
y	0.217	-38.845	0.079
z	-0.631	0.079	-40.923

Traceless
	x	y	z
x	0.600	0.217	-0.631
y	0.217	1.259	0.079
z	-0.631	0.079	-1.859

Polar
3z²-r²	-3.718
x²-y²	-0.439
xy	0.217
xz	-0.631
yz	0.079

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

	x	y	z
x	11.935	1.095	-0.376
y	1.095	9.406	-0.015
z	-0.376	-0.015	7.417

<r²> (average value of r²) Å²

<r²>	222.500
(<r²>)^1/2	14.916

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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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