CCCBDB calculation results Page

using model chemistry: BLYP/6-31G

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 BLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-235.645314
Energy at 298.15K	-235.657405
HF Energy	-235.645314
Nuclear repulsion energy	223.606039

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3033	86.44
2	A	3041	3018	19.40
3	A	3033	3010	50.48
4	A	3030	3007	2.31
5	A	3029	3006	71.75
6	A	2990	2967	25.78
7	A	2988	2966	34.56
8	A	2968	2945	16.76
9	A	2959	2937	37.54
10	A	2948	2926	33.31
11	A	2944	2922	49.39
12	A	2918	2896	35.94
13	A	1688	1675	0.42
14	A	1518	1506	4.27
15	A	1507	1495	5.67
16	A	1503	1491	0.86
17	A	1501	1489	8.19
18	A	1489	1478	3.86
19	A	1488	1477	4.41
20	A	1422	1411	1.27
21	A	1420	1409	1.54
22	A	1361	1351	1.86
23	A	1344	1334	0.63
24	A	1332	1322	0.42
25	A	1307	1298	0.44
26	A	1298	1288	6.94
27	A	1250	1241	0.07
28	A	1170	1161	0.01
29	A	1100	1092	1.40
30	A	1070	1062	0.34
31	A	1067	1059	0.03
32	A	1045	1037	12.92
33	A	1005	998	0.87
34	A	988	981	28.03
35	A	925	918	3.63
36	A	884	877	2.34
37	A	869	863	0.96
38	A	773	767	1.39
39	A	749	743	2.50
40	A	528	524	0.20
41	A	379	376	1.19
42	A	308	305	0.76
43	A	280	278	1.30
44	A	237	235	0.05
45	A	201	199	0.85
46	A	140	139	0.29
47	A	95	94	0.05
48	A	74	73	0.22

Unscaled Zero Point Vibrational Energy (zpe) 35608.0 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 35337.4 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

A	B	C
0.48884	0.03909	0.03862

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.224	0.220	-0.159
C2	1.828	-0.365	-0.227
C3	0.753	0.098	0.447
C4	-0.648	-0.482	0.374
C5	-1.706	0.529	-0.170
C6	-3.140	-0.054	-0.193
H7	3.265	1.094	0.513
H8	3.957	-0.524	0.207
H9	3.576	0.542	-1.158
H10	1.706	-1.240	-0.882
H11	0.873	0.975	1.102
H12	-0.972	-0.810	1.384
H13	-0.647	-1.386	-0.264
H14	-1.409	0.843	-1.188
H15	-1.687	1.444	0.455
H16	-3.866	0.682	-0.582
H17	-3.195	-0.951	-0.835
H18	-3.467	-0.347	0.820

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5149	2.5472	3.9705	4.9391	6.3698	1.1033	1.1071	1.1070	2.2268	2.7726	4.5874	4.1919	4.7868	5.0978	7.1170	6.5592	6.7861
C2	1.5149		1.3512	2.5504	3.6457	4.9781	2.1774	2.1786	2.1784	1.0998	2.1152	3.2606	2.6775	3.5869	4.0115	5.8002	5.0932	5.3981
C3	2.5472	1.3512		1.5177	2.5712	3.9482	2.7030	3.2731	3.2779	2.1135	1.1005	2.1622	2.1608	2.8118	2.7861	4.7677	4.2811	4.2599
C4	3.9705	2.5504	1.5177		1.5608	2.5916	4.2203	4.6083	4.6081	2.7734	2.2279	1.1104	1.1069	2.1850	2.1894	3.5527	2.8579	2.8579
C5	4.9391	3.6457	2.5712	1.5608		1.5484	5.0488	5.7723	5.3733	3.9088	2.9091	2.1783	2.1908	1.1063	1.1076	2.2042	2.2026	2.2026
C6	6.3698	4.9781	3.9482	2.5916	1.5484		6.5451	7.1242	6.8111	5.0366	4.3401	2.7859	2.8282	2.1883	2.1850	1.1038	1.1050	1.1051
H7	1.1033	2.1774	2.7030	4.2203	5.0488	6.5451		1.7865	1.7868	3.1344	2.4665	4.7258	4.6964	4.9805	4.9642	7.2257	6.9083	6.8915
H8	1.1071	2.1786	3.2731	4.6083	5.7723	7.1242	1.7865		1.7734	2.6011	3.5444	5.0756	4.7076	5.7110	5.9823	7.9545	7.2399	7.4520
H9	1.1070	2.1784	3.2779	4.6081	5.3733	6.8111	1.7868	1.7734		2.5983	3.5498	5.3824	4.7275	4.9945	5.5776	7.4651	6.9408	7.3697
H10	2.2268	1.0998	2.1135	2.7734	3.9088	5.0366	3.1344	2.6011	2.5983		3.0880	3.5337	2.4367	3.7603	4.5279	5.9016	4.9093	5.5190
H11	2.7726	2.1152	1.1005	2.2279	2.9091	4.3401	2.4665	3.5444	3.5498	3.0880		2.5821	3.1225	3.2357	2.6811	5.0370	4.8993	4.5455
H12	4.5874	3.2606	2.1622	1.1104	2.1783	2.7859	4.7258	5.0756	5.3824	3.5337	2.5821		1.7758	3.0885	2.5404	3.8032	3.1438	2.5998
H13	4.1919	2.6775	2.1608	1.1069	2.1908	2.8282	4.6964	4.7076	4.7275	2.4367	3.1225	1.7758		2.5307	3.0998	3.8393	2.6470	3.1958
H14	4.7868	3.5869	2.8118	2.1850	1.1063	2.1883	4.9805	5.7110	4.9945	3.7603	3.2357	3.0885	2.5307		1.7715	2.5351	2.5555	3.1122
H15	5.0978	4.0115	2.7861	2.1894	1.1076	2.1850	4.9642	5.9823	5.5776	4.5279	2.6811	2.5404	3.0998	1.7715		2.5304	3.1104	2.5516
H16	7.1170	5.8002	4.7677	3.5527	2.2042	1.1038	7.2257	7.9545	7.4651	5.9016	5.0370	3.8032	3.8393	2.5351	2.5304		1.7840	1.7845
H17	6.5592	5.0932	4.2811	2.8579	2.2026	1.1050	6.9083	7.2399	6.9408	4.9093	4.8993	3.1438	2.6470	2.5555	3.1104	1.7840		1.7835
H18	6.7861	5.3981	4.2599	2.8579	2.2026	1.1051	6.8915	7.4520	7.3697	5.5190	4.5455	2.5998	3.1958	3.1122	2.5516	1.7845	1.7835

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	125.335	C1	C2	H10	115.873
C2	C1	H7	111.567	C2	C1	H8	111.439
C2	C1	H9	111.422	C2	C3	C4	125.390
C2	C3	H11	118.897	C3	C2	H10	118.791
C3	C4	C5	113.267	C3	C4	H12	109.753
C3	C4	H13	109.838	C4	C3	H11	115.708
C4	C5	C6	112.923	C4	C5	H14	108.819
C4	C5	H15	109.084	C5	C4	H12	108.081
C5	C4	H13	109.229	C5	C6	H16	111.317
C5	C6	H17	111.120	C5	C6	H18	111.110
C6	C5	H14	109.916	C6	C5	H15	109.586
H7	C1	H8	107.851	H7	C1	H9	107.875
H8	C1	H9	106.449	H12	C4	H13	106.432
H14	C5	H15	106.291	H16	C6	H17	107.739
H16	C6	H18	107.777	H17	C6	H18	107.606

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.418
2	C	-0.059
3	C	-0.048
4	C	-0.254
5	C	-0.196
6	C	-0.366
7	H	0.125
8	H	0.129
9	H	0.129
10	H	0.086
11	H	0.081
12	H	0.112
13	H	0.108
14	H	0.113
15	H	0.107
16	H	0.116
17	H	0.118
18	H	0.117

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

	x	y	z	Total
	0.033	0.033	-0.044	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.686	0.035	-0.605
y	0.035	-39.924	1.047
z	-0.605	1.047	-40.034

Traceless
	x	y	z
x	1.293	0.035	-0.605
y	0.035	-0.564	1.047
z	-0.605	1.047	-0.729

Polar
3z²-r²	-1.457
x²-y²	1.238
xy	0.035
xz	-0.605
yz	1.047

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

	x	y	z
x	13.549	-0.209	-0.989
y	-0.209	8.258	0.775
z	-0.989	0.775	8.083

<r²> (average value of r²) Å²

<r²>	302.992
(<r²>)^1/2	17.407

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

using model chemistry: BLYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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