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	-235.709890
Energy at 298.15K	-235.721909
HF Energy	-235.709890
Nuclear repulsion energy	224.237031

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	3051	3027	70.91
2	A	3036	3013	22.34
3	A	3031	3008	41.05
4	A	3030	3007	3.69
5	A	3026	3003	57.47
6	A	2990	2967	25.29
7	A	2988	2965	29.24
8	A	2970	2947	16.15
9	A	2962	2939	35.13
10	A	2951	2929	26.21
11	A	2947	2924	43.66
12	A	2920	2897	31.81
13	A	1689	1676	0.50
14	A	1488	1476	2.08
15	A	1477	1466	4.02
16	A	1471	1459	0.56
17	A	1470	1458	6.04
18	A	1457	1446	4.16
19	A	1454	1443	1.31
20	A	1389	1378	0.22
21	A	1387	1377	1.87
22	A	1350	1340	2.06
23	A	1317	1307	0.90
24	A	1308	1297	0.41
25	A	1289	1279	0.05
26	A	1262	1252	14.34
27	A	1226	1216	0.67
28	A	1148	1139	0.03
29	A	1081	1073	0.37
30	A	1056	1048	0.95
31	A	1037	1029	0.33
32	A	1024	1016	9.47
33	A	997	990	1.33
34	A	980	973	20.06
35	A	905	898	4.14
36	A	872	865	2.29
37	A	851	845	0.41
38	A	753	747	0.76
39	A	731	725	2.09
40	A	517	513	0.15
41	A	375	372	1.05
42	A	302	300	0.76
43	A	277	275	1.22
44	A	242	240	0.06
45	A	205	204	0.71
46	A	139	138	0.23
47	A	96	96	0.05
48	A	75	74	0.20

Unscaled Zero Point Vibrational Energy (zpe) 35299.2 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 35027.4 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
0.49487	0.03927	0.03879

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	3.217	0.216	-0.158
C2	1.825	-0.368	-0.219
C3	0.750	0.107	0.437
C4	-0.646	-0.473	0.373
C5	-1.704	0.524	-0.173
C6	-3.132	-0.058	-0.189
H7	3.257	1.104	0.493
H8	3.946	-0.520	0.225
H9	3.574	0.514	-1.161
H10	1.703	-1.256	-0.854
H11	0.871	0.998	1.071
H12	-0.961	-0.791	1.388
H13	-0.643	-1.386	-0.250
H14	-1.412	0.831	-1.193
H15	-1.686	1.443	0.440
H16	-3.859	0.672	-0.582
H17	-3.190	-0.959	-0.822
H18	-3.459	-0.343	0.825

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5105	2.5397	3.9594	4.9300	6.3548	1.1014	1.1051	1.1051	2.2237	2.7611	4.5670	4.1800	4.7824	5.0888	7.1026	6.5476	6.7711
C2	1.5105		1.3460	2.5431	3.6398	4.9669	2.1732	2.1729	2.1728	1.0988	2.1069	3.2441	2.6699	3.5864	4.0049	5.7893	5.0857	5.3866
C3	2.5397	1.3460		1.5130	2.5623	3.9357	2.6982	3.2643	3.2696	2.1056	1.0996	2.1538	2.1542	2.8022	2.7779	4.7534	4.2715	4.2511
C4	3.9594	2.5431	1.5130		1.5531	2.5830	4.2109	4.5948	4.5970	2.7634	2.2247	1.1084	1.1050	2.1777	2.1814	3.5421	2.8529	2.8525
C5	4.9300	3.6398	2.5623	1.5531		1.5423	5.0386	5.7595	5.3690	3.9035	2.8981	2.1715	2.1855	1.1043	1.1055	2.1983	2.1977	2.1976
C6	6.3548	4.9669	3.9357	2.5830	1.5423		6.5295	7.1058	6.7999	5.0256	4.3271	2.7817	2.8219	2.1810	2.1773	1.1019	1.1030	1.1031
H7	1.1014	2.1732	2.6982	4.2109	5.0386	6.5295		1.7841	1.7842	3.1304	2.4573	4.7096	4.6859	4.9712	4.9545	7.2091	6.8956	6.8782
H8	1.1051	2.1729	3.2643	4.5948	5.7595	7.1058	1.7841		1.7686	2.5963	3.5324	5.0507	4.6946	5.7050	5.9683	7.9366	7.2264	7.4321
H9	1.1051	2.1728	3.2696	4.5970	5.3690	6.7999	1.7842	1.7686		2.5938	3.5382	5.3629	4.7137	4.9957	5.5757	7.4565	6.9308	7.3580
H10	2.2237	1.0988	2.1056	2.7634	3.9035	5.0256	3.1304	2.5963	2.5938		3.0786	3.5127	2.4260	3.7649	4.5217	5.8927	4.9022	5.5046
H11	2.7611	2.1069	1.0996	2.2247	2.8981	4.3271	2.4573	3.5324	3.5382	3.0786		2.5797	3.1169	3.2188	2.6703	5.0201	4.8889	4.5395
H12	4.5670	3.2441	2.1538	1.1084	2.1715	2.7817	4.7096	5.0507	5.3629	3.5127	2.5797		1.7709	3.0811	2.5322	3.7965	3.1429	2.5997
H13	4.1800	2.6699	2.1542	1.1050	2.1855	2.8219	4.6859	4.6946	4.7137	2.4260	3.1169	1.7709		2.5289	3.0928	3.8320	2.6451	3.1895
H14	4.7824	3.5864	2.8022	2.1777	1.1043	2.1810	4.9712	5.7050	4.9957	3.7649	3.2188	3.0811	2.5289		1.7655	2.5270	2.5509	3.1052
H15	5.0888	4.0049	2.7779	2.1814	1.1055	2.1773	4.9545	5.9683	5.5757	4.5217	2.6703	2.5322	3.0928	1.7655		2.5220	3.1030	2.5463
H16	7.1026	5.7893	4.7534	3.5421	2.1983	1.1019	7.2091	7.9366	7.4565	5.8927	5.0201	3.7965	3.8320	2.5270	2.5220		1.7795	1.7799
H17	6.5476	5.0857	4.2715	2.8529	2.1977	1.1030	6.8956	7.2264	6.9308	4.9022	4.8889	3.1429	2.6451	2.5509	3.1030	1.7795		1.7785
H18	6.7711	5.3866	4.2511	2.8525	2.1976	1.1031	6.8782	7.4321	7.3580	5.5046	4.5395	2.5997	3.1895	3.1052	2.5463	1.7799	1.7785

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	125.419	C1	C2	H10	116.013
C2	C1	H7	111.663	C2	C1	H8	111.403
C2	C1	H9	111.401	C2	C3	C4	125.522
C2	C3	H11	118.625	C3	C2	H10	118.567
C3	C4	C5	113.371	C3	C4	H12	109.530
C3	C4	H13	109.763	C4	C3	H11	115.851
C4	C5	C6	113.120	C4	C5	H14	108.891
C4	C5	H15	109.112	C5	C4	H12	108.186
C5	C4	H13	109.462	C5	C6	H16	111.390
C5	C6	H17	111.275	C5	C6	H18	111.262
C6	C5	H14	109.884	C6	C5	H15	109.532
H7	C1	H8	107.908	H7	C1	H9	107.925
H8	C1	H9	106.297	H12	C4	H13	106.272
H14	C5	H15	106.054	H16	C6	H17	107.618
H16	C6	H18	107.651	H17	C6	H18	107.448

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.318
2	C	-0.038
3	C	-0.029
4	C	-0.172
5	C	-0.138
6	C	-0.284
7	H	0.095
8	H	0.101
9	H	0.101
10	H	0.051
11	H	0.046
12	H	0.082
13	H	0.075
14	H	0.084
15	H	0.078
16	H	0.087
17	H	0.091
18	H	0.090

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

	x	y	z	Total
	0.026	0.032	-0.040	0.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.686	-0.015	-0.576
y	-0.015	-39.719	0.988
z	-0.576	0.988	-39.875

Traceless
	x	y	z
x	1.111	-0.015	-0.576
y	-0.015	-0.438	0.988
z	-0.576	0.988	-0.673

Polar
3z²-r²	-1.346
x²-y²	1.033
xy	-0.015
xz	-0.576
yz	0.988

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

	x	y	z
x	13.991	-0.186	-0.926
y	-0.186	8.485	0.723
z	-0.926	0.723	8.206

<r²> (average value of r²) Å²

<r²>	301.597
(<r²>)^1/2	17.367

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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)