CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-235.876146
Energy at 298.15K	-235.888145
Nuclear repulsion energy	236.629287

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3025	45.72
2	A	3126	3017	27.59
3	A	3112	3003	4.20
4	A	3109	3000	34.51
5	A	3104	2995	35.72
6	A	3065	2958	24.98
7	A	3060	2953	15.54
8	A	3059	2952	21.23
9	A	3035	2929	27.26
10	A	3023	2917	17.61
11	A	3018	2912	48.03
12	A	3002	2897	32.35
13	A	1743	1682	1.47
14	A	1509	1456	2.17
15	A	1503	1450	7.30
16	A	1498	1445	2.49
17	A	1489	1437	5.27
18	A	1487	1435	7.05
19	A	1482	1430	1.49
20	A	1474	1423	0.51
21	A	1421	1371	3.28
22	A	1416	1366	0.53
23	A	1405	1356	0.52
24	A	1379	1330	2.23
25	A	1352	1305	6.46
26	A	1286	1241	0.15
27	A	1233	1190	4.35
28	A	1143	1103	6.92
29	A	1097	1058	6.87
30	A	1087	1049	0.67
31	A	1064	1026	0.92
32	A	1045	1009	0.28
33	A	1010	975	3.31
34	A	988	954	7.67
35	A	928	895	1.20
36	A	861	831	8.83
37	A	789	761	1.25
38	A	753	726	1.37
39	A	553	534	3.43
40	A	496	478	2.09
41	A	398	384	0.43
42	A	320	309	0.58
43	A	308	297	0.29
44	A	232	224	0.10
45	A	190	184	0.63
46	A	135	130	0.02
47	A	119	115	0.76
48	A	55	53	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36046.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34784.7 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 B3LYP/6-31G(2df,p)

A	B	C
0.20598	0.06718	0.05688

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.529	-0.347	0.249
H2	-2.846	-0.857	1.168
H3	-3.218	-0.678	-0.539
H4	-2.684	0.723	0.397
C5	-0.092	1.601	-0.052
H6	-1.099	1.987	0.111
H7	0.318	2.102	-0.939
H8	0.524	1.923	0.797
C9	2.350	-0.346	0.546
H10	2.007	-0.847	1.456
H11	2.555	0.700	0.796
C12	1.304	-0.473	-0.576
H13	1.691	0.032	-1.473
H14	1.190	-1.530	-0.839
C15	-1.112	-0.703	-0.096
H16	-0.947	-1.768	-0.258
C17	-0.053	0.103	-0.225
H18	3.299	-0.802	0.244

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0977	1.0976	1.0919	3.1353	2.7407	3.9394	3.8445	4.8888	4.7209	5.2196	3.9233	4.5743	4.0517	1.5010	2.1863	2.5618	5.8457
H2	1.0977		1.7565	1.7663	3.8882	3.5008	4.8173	4.3847	5.2582	4.8613	5.6327	4.5178	5.3246	4.5572	2.1509	2.5435	3.2659	6.2135
H3	1.0976	1.7565		1.7681	3.8996	3.4660	4.5159	4.7493	5.6827	5.5956	6.0831	4.5269	5.0475	4.4995	2.1517	2.5346	3.2756	6.5645
H4	1.0919	1.7663	1.7681		2.7734	2.0466	3.5634	3.4485	5.1488	5.0591	5.2539	4.2757	4.8082	4.6490	2.1786	3.1071	2.7742	6.1759
C5	3.1353	3.8882	3.8996	2.7734		1.0910	1.0978	1.0968	3.1800	3.5601	2.9215	2.5543	2.7683	3.4738	2.5203	3.4822	1.5085	4.1664
H6	2.7407	3.5008	3.4660	2.0466	1.0910		1.7679	1.7636	4.1868	4.4146	3.9340	3.5067	3.7577	4.3024	2.6973	3.7758	2.1808	5.2093
H7	3.9394	4.8173	4.5159	3.5634	1.0978	1.7679		1.7566	3.5103	4.1573	3.1584	2.7804	2.5409	3.7361	3.2591	4.1277	2.1542	4.3260
H8	3.8445	4.3847	4.7493	3.4485	1.0968	1.7636	1.7566		2.9229	3.2103	2.3702	2.8688	3.1765	3.8780	3.2202	4.1108	2.1651	3.9277
C9	4.8888	5.2582	5.6827	5.1488	3.1800	4.1868	3.5103	2.9229		1.0948	1.0943	1.5390	2.1569	2.1600	3.5399	3.6797	2.5632	1.0947
H10	4.7209	4.8613	5.5956	5.0591	3.5601	4.4146	4.1573	3.2103	1.0948		1.7688	2.1827	3.0747	2.5301	3.4875	3.5373	2.8236	1.7718
H11	5.2196	5.6327	6.0831	5.2539	2.9215	3.9340	3.1584	2.3702	1.0943	1.7688		2.1955	2.5181	3.0832	4.0263	4.4115	2.8629	1.7647
C12	3.9233	4.5178	4.5269	4.2757	2.5543	3.5067	2.7804	2.8688	1.5390	2.1827	2.1955		1.0997	1.0954	2.4745	2.6163	1.5150	2.1814
H13	4.5743	5.3246	5.0475	4.8082	2.7683	3.7577	2.5409	3.1765	2.1569	3.0747	2.5181	1.0997		1.7584	3.2088	3.4167	2.1456	2.4956
H14	4.0517	4.5572	4.4995	4.6490	3.4738	4.3024	3.7361	3.8780	2.1600	2.5301	3.0832	1.0954	1.7584		2.5569	2.2271	2.1420	2.4794
C15	1.5010	2.1509	2.1517	2.1786	2.5203	2.6973	3.2591	3.2202	3.5399	3.4875	4.0263	2.4745	3.2088	2.5569		1.0902	1.3378	4.4252
H16	2.1863	2.5435	2.5346	3.1071	3.4822	3.7758	4.1277	4.1108	3.6797	3.5373	4.4115	2.6163	3.4167	2.2271	1.0902		2.0742	4.3826
C17	2.5618	3.2659	3.2756	2.7742	1.5085	2.1808	2.1542	2.1651	2.5632	2.8236	2.8629	1.5150	2.1456	2.1420	1.3378	2.0742		3.5028
H18	5.8457	6.2135	6.5645	6.1759	4.1664	5.2093	4.3260	3.9277	1.0947	1.7718	1.7647	2.1814	2.4956	2.4794	4.4252	4.3826	3.5028

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	114.138	C1	C15	C17	128.868
H2	C1	H3	106.283	H2	C1	H4	107.541
H2	C1	C15	110.766	H3	C1	H4	107.709
H3	C1	C15	110.834	H4	C1	C15	113.383
C5	C17	C12	115.304	C5	C17	C15	124.509
H6	C5	H7	107.751	H6	C5	H8	107.437
H6	C5	C17	113.075	H7	C5	H8	106.343
H7	C5	C17	110.496	H8	C5	C17	111.429
C9	C12	H13	108.508	C9	C12	H14	108.987
C9	C12	C17	114.128	H10	C9	H11	107.802
H10	C9	C12	110.804	H10	C9	H18	108.039
H11	C9	C12	111.866	H11	C9	H18	107.452
C12	C9	H18	110.716	C12	C17	C15	120.186
H13	C12	H14	106.457	H13	C12	C17	109.256
H14	C12	C17	109.224	H16	C15	C17	116.994

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.438
2	H	0.123
3	H	0.123
4	H	0.118
5	C	-0.482
6	H	0.121
7	H	0.120
8	H	0.126
9	C	-0.370
10	H	0.117
11	H	0.116
12	C	-0.255
13	H	0.094
14	H	0.096
15	C	-0.122
16	H	0.070
17	C	0.334
18	H	0.111

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

	x	y	z	Total
	0.027	0.152	0.023	0.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.810	0.249	-0.566
y	0.249	-38.700	0.045
z	-0.566	0.045	-40.410

Traceless
	x	y	z
x	0.746	0.249	-0.566
y	0.249	0.910	0.045
z	-0.566	0.045	-1.655

Polar
3z²-r²	-3.310
x²-y²	-0.109
xy	0.249
xz	-0.566
yz	0.045

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

	x	y	z
x	12.642	0.976	-0.427
y	0.976	9.836	0.008
z	-0.427	0.008	7.643

<r²> (average value of r²) Å²

<r²>	223.542
(<r²>)^1/2	14.951

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

using model chemistry: B3LYP/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: B3LYP/6-31G(2df,p)

States and conformations

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