CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-235.713733
Energy at 298.15K	-235.725550
Nuclear repulsion energy	234.960793

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3035	50.51
2	A	3045	3028	30.85
3	A	3031	3014	33.36
4	A	3030	3013	7.26
5	A	3025	3009	37.96
6	A	2982	2966	26.64
7	A	2978	2962	18.56
8	A	2974	2958	24.18
9	A	2962	2946	27.72
10	A	2945	2929	21.64
11	A	2941	2924	52.46
12	A	2922	2906	35.02
13	A	1674	1665	1.46
14	A	1472	1464	1.68
15	A	1466	1458	5.67
16	A	1460	1452	1.97
17	A	1452	1444	3.09
18	A	1450	1442	6.94
19	A	1445	1437	0.91
20	A	1437	1429	0.39
21	A	1382	1375	1.89
22	A	1375	1367	0.58
23	A	1367	1359	0.65
24	A	1345	1337	2.72
25	A	1309	1302	7.83
26	A	1252	1245	0.13
27	A	1193	1187	4.60
28	A	1111	1105	7.31
29	A	1065	1059	7.02
30	A	1055	1049	0.23
31	A	1031	1025	0.67
32	A	1017	1011	0.38
33	A	977	971	3.29
34	A	959	954	7.46
35	A	899	894	1.28
36	A	833	828	8.06
37	A	769	765	1.04
38	A	729	725	1.40
39	A	539	536	3.11
40	A	482	479	1.98
41	A	386	384	0.42
42	A	311	309	0.57
43	A	298	297	0.27
44	A	222	221	0.11
45	A	186	185	0.62
46	A	135	134	0.02
47	A	116	115	0.75
48	A	51	51	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35067.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34874.4 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 BLYP/6-31G(2df,p)

A	B	C
0.20160	0.06636	0.05614

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.542	-0.365	0.250
H2	-2.857	-0.892	1.169
H3	-3.235	-0.694	-0.545
H4	-2.707	0.710	0.412
C5	-0.102	1.619	-0.040
H6	-1.114	1.996	0.159
H7	0.278	2.136	-0.941
H8	0.542	1.945	0.795
C9	2.363	-0.366	0.553
H10	2.014	-0.905	1.448
H11	2.565	0.676	0.845
C12	1.316	-0.454	-0.589
H13	1.715	0.082	-1.471
H14	1.204	-1.509	-0.889
C15	-1.115	-0.707	-0.103
H16	-0.941	-1.776	-0.278
C17	-0.052	0.114	-0.228
H18	3.320	-0.812	0.238

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1050	1.1049	1.0990	3.1585	2.7605	3.9525	3.8912	4.9148	4.7412	5.2458	3.9496	4.6137	4.0797	1.5097	2.1987	2.5805	5.8795
H2	1.1050		1.7664	1.7776	3.9190	3.5208	4.8417	4.4425	5.2827	4.8783	5.6531	4.5494	5.3685	4.5947	2.1652	2.5587	3.2910	6.2475
H3	1.1049	1.7664		1.7791	3.9273	3.4971	4.5281	4.7984	5.7145	5.6179	6.1196	4.5579	5.0955	4.5268	2.1657	2.5503	3.2994	6.6031
H4	1.0990	1.7776	1.7791		2.7960	2.0629	3.5736	3.4964	5.1848	5.0950	5.2894	4.3059	4.8468	4.6811	2.1924	3.1262	2.7950	6.2186
C5	3.1585	3.9190	3.9273	2.7960		1.0980	1.1050	1.1039	3.2203	3.6138	2.9638	2.5712	2.7767	3.4947	2.5382	3.5059	1.5179	4.2070
H6	2.7605	3.5208	3.4971	2.0629	1.0980		1.7790	1.7745	4.2218	4.4559	3.9679	3.5308	3.7842	4.3308	2.7155	3.8012	2.1951	5.2489
H7	3.9525	4.8417	4.5281	3.5736	1.1050	1.7790		1.7663	3.5829	4.2380	3.2479	2.8124	2.5619	3.7610	3.2743	4.1506	2.1689	4.3970
H8	3.8912	4.4425	4.7984	3.4964	1.1039	1.7745	1.7663		2.9525	3.2730	2.3885	2.8760	3.1595	3.8996	3.2535	4.1472	2.1799	3.9535
C9	4.9148	5.2827	5.7145	5.1848	3.2203	4.2218	3.5829	2.9525		1.1016	1.1011	1.5515	2.1717	2.1745	3.5560	3.6879	2.5833	1.1016
H10	4.7412	4.8783	5.6179	5.0950	3.6138	4.4559	4.2380	3.2730	1.1016		1.7796	2.1989	3.0952	2.5453	3.4973	3.5310	2.8479	1.7830
H11	5.2458	5.6531	6.1196	5.2894	2.9638	3.9679	3.2479	2.3885	1.1011	1.7796		2.2120	2.5375	3.1039	4.0440	4.4238	2.8836	1.7758
C12	3.9496	4.5494	4.5579	4.3059	2.5712	3.5308	2.8124	2.8760	1.5515	2.1989	2.2120		1.1068	1.1025	2.4920	2.6346	1.5248	2.1973
H13	4.6137	5.3685	5.0955	4.8468	2.7767	3.7842	2.5619	3.1595	2.1717	3.0952	2.5375	1.1068		1.7697	3.2406	3.4544	2.1607	2.5094
H14	4.0797	4.5947	4.5268	4.6811	3.4947	4.3308	3.7610	3.8996	2.1745	2.5453	3.1039	1.1025	1.7697		2.5767	2.2469	2.1563	2.4969
C15	1.5097	2.1652	2.1657	2.1924	2.5382	2.7155	3.2743	3.2535	3.5560	3.4973	4.0440	2.4920	3.2406	2.5767		1.0972	1.3488	4.4496
H16	2.1987	2.5587	2.5503	3.1262	3.5059	3.8012	4.1506	4.1472	3.6879	3.5310	4.4238	2.6346	3.4544	2.2469	1.0972		2.0895	4.3999
C17	2.5805	3.2910	3.2994	2.7950	1.5179	2.1951	2.1689	2.1799	2.5833	2.8479	2.8836	1.5248	2.1607	2.1563	1.3488	2.0895		3.5279
H18	5.8795	6.2475	6.6031	6.2186	4.2070	5.2489	4.3970	3.9535	1.1016	1.7830	1.7758	2.1973	2.5094	2.4969	4.4496	4.3999	3.5279

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	114.066	C1	C15	C17	128.951
H2	C1	H3	106.123	H2	C1	H4	107.521
H2	C1	C15	110.856	H3	C1	H4	107.659
H3	C1	C15	110.902	H4	C1	C15	113.436
C5	C17	C12	115.354	C5	C17	C15	124.497
H6	C5	H7	107.708	H6	C5	H8	107.388
H6	C5	C17	113.124	H7	C5	H8	106.187
H7	C5	C17	110.579	H8	C5	C17	111.523
C9	C12	H13	108.400	C9	C12	H14	108.863
C9	C12	C17	114.222	H10	C9	H11	107.788
H10	C9	C12	110.816	H10	C9	H18	108.050
H11	C9	C12	111.883	H11	C9	H18	107.453
C12	C9	H18	110.688	C12	C17	C15	120.148
H13	C12	H14	106.456	H13	C12	C17	109.351
H14	C12	C17	109.261	H16	C15	C17	116.983

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.407
2	H	0.109
3	H	0.108
4	H	0.104
5	C	-0.461
6	H	0.107
7	H	0.105
8	H	0.112
9	C	-0.330
10	H	0.102
11	H	0.103
12	C	-0.232
13	H	0.077
14	H	0.079
15	C	-0.097
16	H	0.048
17	C	0.377
18	H	0.095

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

	x	y	z	Total
	0.014	0.158	0.026	0.160
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.027	0.257	-0.536
y	0.257	-38.990	0.051
z	-0.536	0.051	-40.570

Traceless
	x	y	z
x	0.752	0.257	-0.536
y	0.257	0.808	0.051
z	-0.536	0.051	-1.561

Polar
3z²-r²	-3.122
x²-y²	-0.037
xy	0.257
xz	-0.536
yz	0.051

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

	x	y	z
x	13.112	0.971	-0.441
y	0.971	10.140	0.026
z	-0.441	0.026	7.812

<r²> (average value of r²) Å²

<r²>	226.488
(<r²>)^1/2	15.050

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

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

States and conformations

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

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

States and conformations

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