CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A
1	3	no	CS	¹A^'

Conformer 1 (CS)

Jump to S1C2 S1C3

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-235.689380
Energy at 298.15K
HF Energy	-235.689380
Nuclear repulsion energy	223.173427

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'	3045	3021	80.84
2	A'	3036	3012	3.03
3	A'	3028	3003	44.22
4	A'	3024	2999	4.36
5	A'	2962	2938	39.10
6	A'	2946	2922	41.24
7	A'	2945	2921	43.53
8	A'	2928	2904	13.92
9	A'	1687	1673	1.31
10	A'	1503	1491	1.77
11	A'	1486	1474	1.25
12	A'	1485	1473	5.49
13	A'	1471	1459	0.27
14	A'	1402	1391	1.29
15	A'	1401	1389	2.10
16	A'	1372	1361	0.05
17	A'	1324	1314	2.63
18	A'	1316	1305	1.84
19	A'	1257	1246	19.64
20	A'	1134	1124	1.06
21	A'	1064	1055	1.14
22	A'	1052	1044	7.41
23	A'	1009	1001	0.61
24	A'	906	898	2.88
25	A'	880	873	2.76
26	A'	503	499	0.18
27	A'	375	372	1.17
28	A'	302	300	0.61
29	A'	133	132	0.03
30	A"	3022	2997	65.26
31	A"	2982	2958	33.48
32	A"	2977	2953	35.59
33	A"	2945	2921	9.02
34	A"	1492	1480	5.03
35	A"	1472	1460	4.31
36	A"	1309	1298	0.01
37	A"	1241	1231	0.02
38	A"	1098	1089	0.07
39	A"	1047	1038	0.02
40	A"	975	968	20.42
41	A"	871	864	0.21
42	A"	755	749	1.91
43	A"	690	685	1.30
44	A"	254	252	1.98
45	A"	234	232	0.05
46	A"	196	194	1.32
47	A"	90	89	0.06
48	A"	108i	107i	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35257.0 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 34971.5 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
0.58006	0.03811	0.03675

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	3.227	0.000
C2	0.940	1.736	0.000
C3	0.000	0.771	0.000
C4	0.272	-0.733	0.000
C5	-1.016	-1.592	0.000
C6	-0.742	-3.111	0.000
H7	-0.412	3.440	0.000
H8	1.113	3.717	0.886
H9	1.113	3.717	-0.886
H10	2.001	1.447	0.000
H11	-1.058	1.069	0.000
H12	0.883	-1.003	0.882
H13	0.883	-1.003	-0.882
H14	-1.627	-1.327	-0.883
H15	-1.627	-1.327	0.883
H16	-1.680	-3.691	0.000
H17	-0.163	-3.413	-0.890
H18	-0.163	-3.413	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5147	2.5447	3.9799	5.1047	6.4929	1.1022	1.1055	1.1055	2.2227	2.7639	4.3261	4.3261	5.1758	5.1758	7.3054	6.7505	6.7505
C2	1.5147		1.3469	2.5585	3.8604	5.1308	2.1751	2.1768	2.1768	1.0999	2.1066	2.8785	2.8785	4.0930	4.0930	6.0263	5.3407	5.3407
C3	2.5447	1.3469		1.5292	2.5725	3.9528	2.7003	3.2712	3.2712	2.1121	1.0995	2.1696	2.1696	2.7984	2.7984	4.7681	4.2812	4.2812
C4	3.9799	2.5585	1.5292		1.5477	2.5846	4.2291	4.6152	4.6152	2.7832	2.2400	1.1067	1.1067	2.1762	2.1762	3.5432	2.8568	2.8568
C5	5.1047	3.8604	2.5725	1.5477		1.5440	5.0680	5.7882	5.7882	4.2825	2.6612	2.1753	2.1753	1.1057	1.1057	2.2015	2.1994	2.1994
C6	6.4929	5.1308	3.9528	2.5846	1.5440		6.5595	7.1309	7.1309	5.3199	4.1922	2.8038	2.8038	2.1783	2.1783	1.1028	1.1038	1.1038
H7	1.1022	2.1751	2.7003	4.2291	5.0680	6.5595		1.7854	1.7854	3.1298	2.4574	4.7115	4.7115	4.9983	4.9983	7.2427	6.9151	6.9151
H8	1.1055	2.1768	3.2712	4.6152	5.7882	7.1309	1.7854		1.7712	2.5933	3.5373	4.7260	5.0457	6.0069	5.7405	7.9664	7.4579	7.2435
H9	1.1055	2.1768	3.2712	4.6152	5.7882	7.1309	1.7854	1.7712		2.5933	3.5373	5.0457	4.7260	5.7405	6.0069	7.9664	7.2435	7.4579
H10	2.2227	1.0999	2.1121	2.7832	4.2825	5.3199	3.1298	2.5933	2.5933		3.0827	2.8342	2.8342	4.6517	4.6517	6.3205	5.3941	5.3941
H11	2.7639	2.1066	1.0995	2.2400	2.6612	4.1922	2.4574	3.5373	3.5373	3.0827		2.9735	2.9735	2.6165	2.6165	4.8003	4.6566	4.6566
H12	4.3261	2.8785	2.1696	1.1067	2.1753	2.8038	4.7115	4.7260	5.0457	2.8342	2.9735		1.7639	3.0854	2.5305	3.8171	3.1687	2.6270
H13	4.3261	2.8785	2.1696	1.1067	2.1753	2.8038	4.7115	5.0457	4.7260	2.8342	2.9735	1.7639		2.5305	3.0854	3.8171	2.6270	3.1687
H14	5.1758	4.0930	2.7984	2.1762	1.1057	2.1783	4.9983	6.0069	5.7405	4.6517	2.6165	3.0854	2.5305		1.7667	2.5237	2.5481	3.1044
H15	5.1758	4.0930	2.7984	2.1762	1.1057	2.1783	4.9983	5.7405	6.0069	4.6517	2.6165	2.5305	3.0854	1.7667		2.5237	3.1044	2.5481
H16	7.3054	6.0263	4.7681	3.5432	2.2015	1.1028	7.2427	7.9664	7.9664	6.3205	4.8003	3.8171	3.8171	2.5237	2.5237		1.7806	1.7806
H17	6.7505	5.3407	4.2812	2.8568	2.1994	1.1038	6.9151	7.4579	7.2435	5.3941	4.6566	3.1687	2.6270	2.5481	3.1044	1.7806		1.7799
H18	6.7505	5.3407	4.2812	2.8568	2.1994	1.1038	6.9151	7.2435	7.4579	5.3941	4.6566	2.6270	3.1687	3.1044	2.5481	1.7806	1.7799

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.459	C1	C2	H10	115.530
C2	C1	H7	111.460	C2	C1	H8	111.398
C2	C1	H9	111.398	C2	C3	C4	125.525
C2	C3	H11	118.541	C3	C2	H10	119.011
C3	C4	C5	113.457	C3	C4	H12	109.760
C3	C4	H13	109.760	C4	C3	H11	115.934
C4	C5	C6	113.441	C4	C5	H14	109.064
C4	C5	H15	109.064	C5	C4	H12	108.942
C5	C4	H13	108.942	C5	C6	H16	111.469
C5	C6	H17	111.250	C5	C6	H18	111.250
C6	C5	H14	109.480	C6	C5	H15	109.480
H7	C1	H8	107.944	H7	C1	H9	107.944
H8	C1	H9	106.472	H12	C4	H13	105.682
H14	C5	H15	106.044	H16	C6	H17	107.600
H16	C6	H18	107.600	H17	C6	H18	107.473

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.448
2	C	-0.062
3	C	-0.076
4	C	-0.252
5	C	-0.222
6	C	-0.405
7	H	0.135
8	H	0.138
9	H	0.138
10	H	0.090
11	H	0.090
12	H	0.127
13	H	0.127
14	H	0.118
15	H	0.118
16	H	0.127
17	H	0.128
18	H	0.128

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

	x	y	z	Total
	0.048	-0.024	0.000	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.814	0.337	0.000
y	0.337	-38.931	0.000
z	0.000	0.000	-40.600

Traceless
	x	y	z
x	0.952	0.337	0.000
y	0.337	0.776	0.000
z	0.000	0.000	-1.728

Polar
3z²-r²	-3.456
x²-y²	0.117
xy	0.337
xz	0.000
yz	0.000

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

	x	y	z
x	9.549	1.641	0.000
y	1.641	13.247	0.000
z	0.000	0.000	7.203

<r²> (average value of r²) Å²

<r²>	311.093
(<r²>)^1/2	17.638

Conformer 2 (C1)

Jump to S1C1 S1C3

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-235.692794
Energy at 298.15K	-235.704807
HF Energy	-235.692794
Nuclear repulsion energy	224.169355

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	3048	3023	76.71
2	A	3034	3009	21.15
3	A	3028	3003	44.51
4	A	3027	3002	3.47
5	A	3023	2998	61.37
6	A	2986	2962	25.26
7	A	2984	2960	30.98
8	A	2967	2943	23.12
9	A	2962	2938	30.66
10	A	2949	2926	26.80
11	A	2946	2922	44.53
12	A	2919	2895	33.19
13	A	1692	1678	0.49
14	A	1503	1491	2.38
15	A	1492	1480	4.37
16	A	1486	1474	4.45
17	A	1486	1474	2.50
18	A	1473	1461	4.49
19	A	1470	1458	1.40
20	A	1403	1392	1.15
21	A	1401	1390	1.12
22	A	1360	1349	1.93
23	A	1327	1316	0.93
24	A	1316	1305	0.41
25	A	1298	1287	0.08
26	A	1273	1263	14.30
27	A	1235	1225	0.72
28	A	1156	1146	0.04
29	A	1088	1079	0.56
30	A	1061	1052	0.50
31	A	1045	1037	0.25
32	A	1029	1021	9.71
33	A	1001	993	1.19
34	A	982	974	20.59
35	A	909	902	3.94
36	A	875	868	2.18
37	A	855	848	0.47
38	A	754	748	0.78
39	A	734	728	1.96
40	A	518	514	0.16
41	A	375	372	1.07
42	A	303	300	0.75
43	A	277	275	1.17
44	A	242	240	0.06
45	A	206	205	0.71
46	A	140	139	0.25
47	A	95	95	0.05
48	A	75	74	0.18

Unscaled Zero Point Vibrational Energy (zpe) 35402.0 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35115.2 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
0.48975	0.03933	0.03886

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	3.222	0.221	-0.160
C2	1.826	-0.364	-0.225
C3	0.752	0.096	0.446
C4	-0.650	-0.482	0.374
C5	-1.703	0.525	-0.165
C6	-3.136	-0.051	-0.197
H7	3.265	1.092	0.513
H8	3.954	-0.525	0.201
H9	3.569	0.544	-1.158
H10	1.707	-1.238	-0.881
H11	0.869	0.972	1.100
H12	-0.966	-0.810	1.384
H13	-0.646	-1.386	-0.261
H14	-1.406	0.845	-1.179
H15	-1.687	1.437	0.461
H16	-3.859	0.687	-0.585
H17	-3.193	-0.945	-0.841
H18	-3.471	-0.348	0.812

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	2.5465	3.9709	4.9344	6.3640	1.1021	1.1054	1.1054	2.2232	2.7728	4.5809	4.1902	4.7796	5.0954	7.1085	6.5560	6.7867
C2	1.5149		1.3473	2.5498	3.6398	4.9721	2.1762	2.1760	2.1762	1.0994	2.1111	3.2530	2.6758	3.5801	4.0069	5.7920	5.0905	5.3972
C3	2.5465	1.3473		1.5174	2.5658	3.9433	2.7044	3.2709	3.2733	2.1100	1.1001	2.1564	2.1566	2.8031	2.7833	4.7609	4.2784	4.2613
C4	3.9709	2.5498	1.5174		1.5533	2.5871	4.2214	4.6070	4.6045	2.7751	2.2244	1.1082	1.1052	2.1779	2.1827	3.5468	2.8569	2.8578
C5	4.9344	3.6398	2.5658	1.5533		1.5449	5.0459	5.7651	5.3654	3.9054	2.9012	2.1734	2.1863	1.1046	1.1058	2.2020	2.2003	2.2002
C6	6.3640	4.9721	3.9433	2.5871	1.5449		6.5409	7.1169	6.8003	5.0334	4.3327	2.7900	2.8260	2.1822	2.1786	1.1029	1.1037	1.1038
H7	1.1021	2.1762	2.7044	4.2214	5.0459	6.5409		1.7852	1.7854	3.1307	2.4694	4.7196	4.6948	4.9741	4.9642	7.2190	6.9062	6.8941
H8	1.1054	2.1760	3.2709	4.6070	5.7651	7.1169	1.7852		1.7714	2.5936	3.5446	5.0680	4.7030	5.7015	5.9779	7.9447	7.2351	7.4517
H9	1.1054	2.1762	3.2733	4.6045	5.3654	6.8003	1.7854	1.7714		2.5927	3.5464	5.3727	4.7231	4.9845	5.5723	7.4516	6.9323	7.3649
H10	2.2232	1.0994	2.1100	2.7751	3.9054	5.0334	3.1307	2.5936	2.5927		3.0842	3.5296	2.4384	3.7575	4.5252	5.8966	4.9096	5.5198
H11	2.7728	2.1111	1.1001	2.2244	2.9012	4.3327	2.4694	3.5446	3.5464	3.0842		2.5734	3.1164	3.2233	2.6758	5.0273	4.8940	4.5452
H12	4.5809	3.2530	2.1564	1.1082	2.1734	2.7900	4.7196	5.0680	5.3727	3.5296	2.5734		1.7719	3.0825	2.5337	3.8055	3.1515	2.6102
H13	4.1902	2.6758	2.1566	1.1052	2.1863	2.8260	4.6948	4.7030	4.7231	2.4384	3.1164	1.7719		2.5297	3.0944	3.8367	2.6494	3.1947
H14	4.7796	3.5801	2.8031	2.1779	1.1046	2.1822	4.9741	5.7015	4.9845	3.7575	3.2233	3.0825	2.5297		1.7663	2.5288	2.5523	3.1069
H15	5.0954	4.0069	2.7833	2.1827	1.1058	2.1786	4.9642	5.9779	5.5723	4.5252	2.6758	2.5337	3.0944	1.7663		2.5242	3.1047	2.5475
H16	7.1085	5.7920	4.7609	3.5468	2.2020	1.1029	7.2190	7.9447	7.4516	5.8966	5.0273	3.8055	3.8367	2.5288	2.5242		1.7807	1.7811
H17	6.5560	5.0905	4.2784	2.8569	2.2003	1.1037	6.9062	7.2351	6.9323	4.9096	4.8940	3.1515	2.6494	2.5523	3.1047	1.7807		1.7800
H18	6.7867	5.3972	4.2613	2.8578	2.2002	1.1038	6.8941	7.4517	7.3649	5.5198	4.5452	2.6102	3.1947	3.1069	2.5475	1.7811	1.7800

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	125.574	C1	C2	H10	115.602
C2	C1	H7	111.546	C2	C1	H8	111.331
C2	C1	H9	111.344	C2	C3	C4	125.662
C2	C3	H11	118.868	C3	C2	H10	118.824
C3	C4	C5	113.343	C3	C4	H12	109.440
C3	C4	H13	109.633	C4	C3	H11	115.466
C4	C5	C6	113.235	C4	C5	H14	108.874
C4	C5	H15	109.181	C5	C4	H12	108.325
C5	C4	H13	109.496	C5	C6	H16	111.439
C5	C6	H17	111.252	C5	C6	H18	111.243
C6	C5	H14	109.783	C6	C5	H15	109.433
H7	C1	H8	107.940	H7	C1	H9	107.958
H8	C1	H9	106.498	H12	C4	H13	106.359
H14	C5	H15	106.082	H16	C6	H17	107.600
H16	C6	H18	107.633	H17	C6	H18	107.476

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.449
2	C	-0.064
3	C	-0.060
4	C	-0.261
5	C	-0.209
6	C	-0.403
7	H	0.136
8	H	0.139
9	H	0.139
10	H	0.092
11	H	0.087
12	H	0.118
13	H	0.115
14	H	0.121
15	H	0.115
16	H	0.128
17	H	0.128
18	H	0.128

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

	x	y	z	Total
	0.022	0.038	-0.044	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.833	-0.019	-0.605
y	-0.019	-39.782	1.038
z	-0.605	1.038	-39.765

Traceless
	x	y	z
x	0.940	-0.019	-0.605
y	-0.019	-0.482	1.038
z	-0.605	1.038	-0.458

Polar
3z²-r²	-0.915
x²-y²	0.948
xy	-0.019
xz	-0.605
yz	1.038

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

	x	y	z
x	13.801	-0.153	-0.951
y	-0.153	8.321	0.734
z	-0.951	0.734	8.170

<r²> (average value of r²) Å²

<r²>	301.324
(<r²>)^1/2	17.359

Conformer 3 (CS)

Jump to S1C1 S1C2

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-235.691307
Energy at 298.15K	-235.703374
HF Energy	-235.691307
Nuclear repulsion energy	226.786278

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'	3072	3047	40.10
2	A'	3035	3011	37.89
3	A'	3028	3004	12.07
4	A'	3027	3003	43.20
5	A'	2961	2937	43.04
6	A'	2953	2929	22.98
7	A'	2945	2922	49.55
8	A'	2910	2886	34.02
9	A'	1692	1679	0.69
10	A'	1502	1490	2.15
11	A'	1487	1475	6.05
12	A'	1486	1474	1.51
13	A'	1467	1455	1.10
14	A'	1405	1393	0.74
15	A'	1399	1387	1.01
16	A'	1378	1367	3.50
17	A'	1318	1307	4.34
18	A'	1312	1301	9.81
19	A'	1285	1274	2.32
20	A'	1125	1116	1.46
21	A'	1067	1059	1.80
22	A'	1034	1025	5.95
23	A'	999	991	5.73
24	A'	910	903	2.27
25	A'	827	820	0.52
26	A'	610	605	0.45
27	A'	344	341	0.33
28	A'	314	312	0.01
29	A'	147	146	0.16
30	A"	3022	2997	66.45
31	A"	2983	2959	43.22
32	A"	2982	2958	8.67
33	A"	2924	2900	22.52
34	A"	1493	1481	4.83
35	A"	1474	1462	4.68
36	A"	1304	1294	0.09
37	A"	1245	1235	0.01
38	A"	1104	1095	0.02
39	A"	1045	1037	0.00
40	A"	985	977	19.95
41	A"	880	873	0.12
42	A"	757	751	3.20
43	A"	692	686	0.53
44	A"	251	249	2.19
45	A"	244	242	0.00
46	A"	207	205	1.35
47	A"	119	118	0.06
48	A"	82	82	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35414.7 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35127.8 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
0.37986	0.04472	0.04125

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.147	-2.249	0.000
C2	0.992	-1.268	0.000
C3	1.117	0.074	0.000
C4	0.000	1.106	0.000
C5	-1.446	0.562	0.000
C6	-2.509	1.684	0.000
H7	3.119	-1.729	0.000
H8	2.114	-2.909	0.886
H9	2.114	-2.909	-0.886
H10	-0.008	-1.720	0.000
H11	2.130	0.502	0.000
H12	0.137	1.770	0.878
H13	0.137	1.770	-0.878
H14	-1.595	-0.084	0.884
H15	-1.595	-0.084	-0.884
H16	-3.531	1.270	0.000
H17	-2.411	2.330	0.890
H18	-2.411	2.330	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5156	2.5405	3.9831	4.5618	6.0945	1.1022	1.1055	1.1055	2.2188	2.7505	4.5780	4.5780	4.4120	4.4120	6.6795	6.5211	6.5211
C2	1.5156		1.3471	2.5727	3.0480	4.5789	2.1769	2.1772	2.1772	1.0971	2.1040	3.2751	3.2751	2.9784	2.9784	5.1857	5.0308	5.0308
C3	2.5405	1.3471		1.5211	2.6090	3.9674	2.6942	3.2678	3.2678	2.1171	1.1000	2.1466	2.1466	2.8561	2.8561	4.7992	4.2810	4.2810
C4	3.9831	2.5727	1.5211		1.5450	2.5747	4.2153	4.6240	4.6240	2.8262	2.2143	1.1086	1.1086	2.1771	2.1771	3.5348	2.8463	2.8463
C5	4.5618	3.0480	2.6090	1.5450		1.5454	5.1078	5.0510	5.0510	2.6974	3.5766	2.1754	2.1754	1.1048	1.1048	2.2017	2.2014	2.2014
C6	6.0945	4.5789	3.9674	2.5747	1.5454		6.5821	6.5771	6.5771	4.2239	4.7874	2.7887	2.7887	2.1777	2.1777	1.1029	1.1037	1.1037
H7	1.1022	2.1769	2.6942	4.2153	5.1078	6.5821		1.7852	1.7852	3.1270	2.4403	4.6805	4.6805	5.0700	5.0700	7.2948	6.9171	6.9171
H8	1.1055	2.1772	3.2678	4.6240	5.0510	6.5771	1.7852		1.7712	2.5890	3.5244	5.0799	5.3772	4.6625	4.9869	7.0793	6.9227	7.1467
H9	1.1055	2.1772	3.2678	4.6240	5.0510	6.5771	1.7852	1.7712		2.5890	3.5244	5.3772	5.0799	4.9869	4.6625	7.0793	7.1467	6.9227
H10	2.2188	1.0971	2.1171	2.8262	2.6974	4.2239	3.1270	2.5890	2.5890		3.0834	3.6010	3.6010	2.4444	2.4444	4.6204	4.7920	4.7920
H11	2.7505	2.1040	1.1000	2.2143	3.5766	4.7874	2.4403	3.5244	3.5244	3.0834		2.5204	2.5204	3.8725	3.8725	5.7130	4.9754	4.9754
H12	4.5780	3.2751	2.1466	1.1086	2.1754	2.7887	4.6805	5.0799	5.3772	3.6010	2.5204		1.7556	2.5360	3.0878	3.8041	2.6084	3.1510
H13	4.5780	3.2751	2.1466	1.1086	2.1754	2.7887	4.6805	5.3772	5.0799	3.6010	2.5204	1.7556		3.0878	2.5360	3.8041	3.1510	2.6084
H14	4.4120	2.9784	2.8561	2.1771	1.1048	2.1777	5.0700	4.6625	4.9869	2.4444	3.8725	2.5360	3.0878		1.7677	2.5224	2.5475	3.1042
H15	4.4120	2.9784	2.8561	2.1771	1.1048	2.1777	5.0700	4.9869	4.6625	2.4444	3.8725	3.0878	2.5360	1.7677		2.5224	3.1042	2.5475
H16	6.6795	5.1857	4.7992	3.5348	2.2017	1.1029	7.2948	7.0793	7.0793	4.6204	5.7130	3.8041	3.8041	2.5224	2.5224		1.7804	1.7804
H17	6.5211	5.0308	4.2810	2.8463	2.2014	1.1037	6.9171	6.9227	7.1467	4.7920	4.9754	2.6084	3.1510	2.5475	3.1042	1.7804		1.7801
H18	6.5211	5.0308	4.2810	2.8463	2.2014	1.1037	6.9171	7.1467	6.9227	4.7920	4.9754	3.1510	2.6084	3.1042	2.5475	1.7804	1.7801

picture of (E)-2-Hexene state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.003	C1	C2	H10	115.321
C2	C1	H7	111.546	C2	C1	H8	111.369
C2	C1	H9	111.369	C2	C3	C4	127.423
C2	C3	H11	118.238	C3	C2	H10	119.676
C3	C4	C5	116.624	C3	C4	H12	108.405
C3	C4	H13	108.405	C4	C3	H11	114.340
C4	C5	C6	112.842	C4	C5	H14	109.372
C4	C5	H15	109.372	C5	C4	H12	109.022
C5	C4	H13	109.022	C5	C6	H16	111.384
C5	C6	H17	111.307	C5	C6	H18	111.307
C6	C5	H14	109.389	C6	C5	H15	109.389
H7	C1	H8	107.931	H7	C1	H9	107.931
H8	C1	H9	106.467	H12	C4	H13	104.708
H14	C5	H15	106.264	H16	C6	H17	107.576
H16	C6	H18	107.576	H17	C6	H18	107.491

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.451
2	C	-0.056
3	C	-0.081
4	C	-0.256
5	C	-0.214
6	C	-0.405
7	H	0.135
8	H	0.137
9	H	0.137
10	H	0.097
11	H	0.087
12	H	0.123
13	H	0.123
14	H	0.121
15	H	0.121
16	H	0.127
17	H	0.128
18	H	0.128

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

	x	y	z	Total
	-0.080	0.019	0.000	0.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.324	0.189	0.000
y	0.189	-38.569	0.000
z	0.000	0.000	-40.631

Traceless
	x	y	z
x	0.276	0.189	0.000
y	0.189	1.408	0.000
z	0.000	0.000	-1.684

Polar
3z²-r²	-3.369
x²-y²	-0.755
xy	0.189
xz	0.000
yz	0.000

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

	x	y	z
x	10.561	-1.664	0.000
y	-1.664	11.976	0.000
z	0.000	0.000	7.185

<r²> (average value of r²) Å²

<r²>	281.940
(<r²>)^1/2	16.791

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)

Conformer 3 (CS)

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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)

Conformer 3 (CS)

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