CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-41.123862
Energy at 298.15K	-41.135942
HF Energy	-41.123862
Nuclear repulsion energy	126.642881

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3008	90.45
2	A	3088	2993	24.31
3	A	3080	2986	5.32
4	A	3077	2982	61.35
5	A	3074	2980	87.81
6	A	3046	2952	38.41
7	A	3045	2951	19.19
8	A	3025	2933	10.91
9	A	3007	2915	36.13
10	A	3004	2912	49.84
11	A	2999	2907	54.88
12	A	2981	2890	34.40
13	A	1708	1656	0.62
14	A	1519	1472	6.07
15	A	1509	1463	5.58
16	A	1505	1459	9.84
17	A	1502	1456	0.70
18	A	1491	1446	6.18
19	A	1489	1443	2.39
20	A	1420	1377	2.13
21	A	1418	1375	1.86
22	A	1384	1342	0.96
23	A	1339	1298	1.02
24	A	1328	1287	0.35
25	A	1311	1271	0.09
26	A	1284	1245	9.31
27	A	1246	1208	0.80
28	A	1168	1132	0.04
29	A	1104	1070	0.45
30	A	1072	1039	0.95
31	A	1060	1027	1.71
32	A	1042	1010	7.44
33	A	1016	985	1.79
34	A	994	964	38.34
35	A	915	887	4.22
36	A	888	860	2.40
37	A	862	835	0.23
38	A	765	742	0.36
39	A	735	713	1.93
40	A	521	506	0.15
41	A	379	367	1.33
42	A	305	295	0.88
43	A	278	270	1.68
44	A	238	230	0.05
45	A	203	197	0.77
46	A	140	136	0.33
47	A	93	91	0.07
48	A	76	73	0.23

Unscaled Zero Point Vibrational Energy (zpe) 35916.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 34817.3 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/CEP-121G*

A	B	C
0.49363	0.03938	0.03890

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.215	0.219	-0.158
C2	1.819	-0.367	-0.225
C3	0.750	0.102	0.443
C4	-0.649	-0.479	0.372
C5	-1.698	0.527	-0.170
C6	-3.128	-0.054	-0.191
H7	3.252	1.092	0.505
H8	3.940	-0.522	0.212
H9	3.564	0.531	-1.153
H10	1.692	-1.243	-0.870
H11	0.877	0.979	1.087
H12	-0.963	-0.801	1.379
H13	-0.643	-1.381	-0.257
H14	-1.405	0.836	-1.184
H15	-1.680	1.438	0.447
H16	-3.850	0.676	-0.581
H17	-3.185	-0.950	-0.825
H18	-3.456	-0.341	0.818

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5154	2.5396	3.9619	4.9224	6.3490	1.0971	1.1002	1.1002	2.2278	2.7558	4.5674	4.1777	4.7731	5.0805	7.0922	6.5395	6.7648
C2	1.5154		1.3446	2.5416	3.6290	4.9571	2.1714	2.1708	2.1711	1.0950	2.1026	3.2410	2.6628	3.5727	3.9940	5.7750	5.0730	5.3769
C3	2.5396	1.3446		1.5162	2.5592	3.9328	2.6912	3.2580	3.2633	2.1019	1.0959	2.1513	2.1515	2.7988	2.7732	4.7474	4.2656	4.2457
C4	3.9619	2.5416	1.5162		1.5511	2.5778	4.2071	4.5915	4.5930	2.7581	2.2279	1.1031	1.1002	2.1736	2.1777	3.5340	2.8436	2.8454
C5	4.9224	3.6290	2.5592	1.5511		1.5437	5.0274	5.7469	5.3528	3.8875	2.9007	2.1689	2.1814	1.0997	1.1008	2.1959	2.1953	2.1953
C6	6.3490	4.9571	3.9328	2.5778	1.5437		6.5192	7.0947	6.7861	5.0109	4.3289	2.7769	2.8179	2.1785	2.1748	1.0981	1.0990	1.0990
H7	1.0971	2.1714	2.6912	4.2071	5.0274	6.5192		1.7784	1.7785	3.1266	2.4477	4.7025	4.6761	4.9609	4.9441	7.1963	6.8823	6.8659
H8	1.1002	2.1708	3.2580	4.5915	5.7469	7.0947	1.7784		1.7649	2.5966	3.5211	5.0477	4.6862	5.6889	5.9560	7.9209	7.2121	7.4223
H9	1.1002	2.1711	3.2633	4.5930	5.3528	6.7861	1.7785	1.7649		2.5948	3.5269	5.3559	4.7072	4.9787	5.5570	7.4372	6.9170	7.3431
H10	2.2278	1.0950	2.1019	2.7581	3.8875	5.0109	3.1266	2.5966	2.5948		3.0710	3.5079	2.4180	3.7438	4.5046	5.8719	4.8858	5.4920
H11	2.7558	2.1026	1.0959	2.2279	2.9007	4.3289	2.4477	3.5211	3.5269	3.0710		2.5769	3.1123	3.2230	2.6752	5.0215	4.8858	4.5371
H12	4.5674	3.2410	2.1513	1.1031	2.1689	2.7769	4.7025	5.0477	5.3559	3.5079	2.5769		1.7657	3.0738	2.5290	3.7891	3.1330	2.5959
H13	4.1777	2.6628	2.1515	1.1002	2.1814	2.8179	4.6761	4.6862	4.7072	2.4180	3.1123	1.7657		2.5209	3.0849	3.8235	2.6396	3.1857
H14	4.7731	3.5727	2.7988	2.1736	1.0997	2.1785	4.9609	5.6889	4.9787	3.7438	3.2230	3.0738	2.5209		1.7604	2.5228	2.5464	3.0980
H15	5.0805	3.9940	2.7732	2.1777	1.1008	2.1748	4.9441	5.9560	5.5570	4.5046	2.6752	2.5290	3.0849	1.7604		2.5192	3.0957	2.5407
H16	7.0922	5.7750	4.7474	3.5340	2.1959	1.0981	7.1963	7.9209	7.4372	5.8719	5.0215	3.7891	3.8235	2.5228	2.5192		1.7735	1.7739
H17	6.5395	5.0730	4.2656	2.8436	2.1953	1.0990	6.8823	7.2121	6.9170	4.8858	4.8858	3.1330	2.6396	2.5464	3.0957	1.7735		1.7730
H18	6.7648	5.3769	4.2457	2.8454	2.1953	1.0990	6.8659	7.4223	7.3431	5.4920	4.5371	2.5959	3.1857	3.0980	2.5407	1.7739	1.7730

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.131	C1	C2	H10	116.241
C2	C1	H7	111.432	C2	C1	H8	111.193
C2	C1	H9	111.217	C2	C3	C4	125.239
C2	C3	H11	118.630	C3	C2	H10	118.627
C3	C4	C5	113.086	C3	C4	H12	109.424
C3	C4	H13	109.607	C4	C3	H11	116.128
C4	C5	C6	112.801	C4	C5	H14	108.975
C4	C5	H15	109.225	C5	C4	H12	108.422
C5	C4	H13	109.555	C5	C6	H16	111.332
C5	C6	H17	111.224	C5	C6	H18	111.227
C6	C5	H14	109.863	C6	C5	H15	109.507
H7	C1	H8	108.065	H7	C1	H9	108.077
H8	C1	H9	106.658	H12	C4	H13	106.530
H14	C5	H15	106.256	H16	C6	H17	107.652
H16	C6	H18	107.682	H17	C6	H18	107.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.595
2	C	-0.094
3	C	-0.083
4	C	-0.358
5	C	-0.253
6	C	-0.520
7	H	0.175
8	H	0.165
9	H	0.165
10	H	0.163
11	H	0.159
12	H	0.147
13	H	0.156
14	H	0.151
15	H	0.145
16	H	0.169
17	H	0.154
18	H	0.154

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

	x	y	z	Total
	0.023	0.047	-0.045	0.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.602	-0.093	-0.697
y	-0.093	-40.264	1.390
z	-0.697	1.390	-40.306

Traceless
	x	y	z
x	0.683	-0.093	-0.697
y	-0.093	-0.309	1.390
z	-0.697	1.390	-0.373

Polar
3z²-r²	-0.747
x²-y²	0.661
xy	-0.093
xz	-0.697
yz	1.390

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

	x	y	z
x	14.728	-0.269	-0.968
y	-0.269	9.335	0.621
z	-0.968	0.621	9.168

<r²> (average value of r²) Å²

<r²>	244.256
(<r²>)^1/2	15.629

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All results from a given calculation for C6H12 ((E)-2-Hexene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)