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	-41.062551
Energy at 298.15K	-41.074723
HF Energy	-41.062551
Nuclear repulsion energy	126.168034

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	3091	3013	101.61
2	A	3077	2998	29.51
3	A	3066	2988	4.14
4	A	3065	2986	67.38
5	A	3063	2985	96.55
6	A	3034	2956	43.78
7	A	3030	2952	19.39
8	A	3006	2930	7.75
9	A	2980	2904	19.21
10	A	2975	2899	82.84
11	A	2970	2895	63.43
12	A	2957	2881	36.68
13	A	1703	1660	0.54
14	A	1532	1493	9.33
15	A	1521	1482	6.67
16	A	1517	1479	3.86
17	A	1517	1478	9.16
18	A	1506	1468	1.12
19	A	1505	1466	10.18
20	A	1435	1399	3.40
21	A	1430	1393	4.52
22	A	1382	1347	1.14
23	A	1348	1314	0.53
24	A	1336	1302	0.39
25	A	1315	1282	0.14
26	A	1301	1268	3.88
27	A	1256	1224	0.08
28	A	1182	1152	0.05
29	A	1115	1087	1.12
30	A	1088	1061	0.70
31	A	1079	1052	0.63
32	A	1060	1033	9.30
33	A	1030	1004	2.48
34	A	1005	979	44.40
35	A	929	905	4.64
36	A	897	874	2.96
37	A	877	854	0.62
38	A	786	766	0.86
39	A	751	731	2.67
40	A	526	513	0.19
41	A	380	371	1.44
42	A	307	299	0.83
43	A	279	272	1.75
44	A	232	226	0.04
45	A	198	193	0.92
46	A	140	137	0.35
47	A	92	90	0.08
48	A	74	72	0.28

Unscaled Zero Point Vibrational Energy (zpe) 35971.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35053.9 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
0.49194	0.03898	0.03849

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	3.232	0.217	-0.159
C2	1.832	-0.373	-0.221
C3	0.752	0.111	0.440
C4	-0.651	-0.475	0.375
C5	-1.710	0.529	-0.175
C6	-3.144	-0.060	-0.190
H7	3.264	1.103	0.489
H8	3.957	-0.515	0.228
H9	3.584	0.514	-1.159
H10	1.709	-1.260	-0.851
H11	0.874	0.999	1.070
H12	-0.967	-0.792	1.384
H13	-0.647	-1.381	-0.252
H14	-1.419	0.833	-1.192
H15	-1.694	1.444	0.439
H16	-3.869	0.667	-0.582
H17	-3.196	-0.959	-0.820
H18	-3.466	-0.343	0.823

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5207	2.5537	3.9808	4.9518	6.3822	1.0977	1.1008	1.1008	2.2319	2.7721	4.5866	4.1960	4.8041	5.1112	7.1279	6.5680	6.7926
C2	1.5207		1.3560	2.5562	3.6555	4.9862	2.1755	2.1760	2.1760	1.0950	2.1143	3.2542	2.6759	3.6013	4.0211	5.8066	5.0973	5.3999
C3	2.5537	1.3560		1.5225	2.5719	3.9504	2.7010	3.2720	3.2770	2.1131	1.0958	2.1594	2.1588	2.8107	2.7852	4.7653	4.2802	4.2594
C4	3.9808	2.5562	1.5225		1.5595	2.5894	4.2230	4.6105	4.6117	2.7736	2.2326	1.1040	1.1011	2.1809	2.1848	3.5458	2.8524	2.8528
C5	4.9518	3.6555	2.5719	1.5595		1.5505	5.0506	5.7760	5.3841	3.9179	2.9064	2.1747	2.1873	1.1004	1.1019	2.2015	2.2000	2.2000
C6	6.3822	4.9862	3.9504	2.5894	1.5505		6.5479	7.1275	6.8212	5.0432	4.3420	2.7844	2.8260	2.1854	2.1818	1.0987	1.0996	1.0998
H7	1.0977	2.1755	2.7010	4.2230	5.0506	6.5479		1.7791	1.7791	3.1300	2.4620	4.7219	4.6913	4.9830	4.9695	7.2261	6.9061	6.8913
H8	1.1008	2.1760	3.2720	4.6105	5.7760	7.1275	1.7791		1.7676	2.6021	3.5364	5.0653	4.7084	5.7213	5.9838	7.9557	7.2424	7.4481
H9	1.1008	2.1760	3.2770	4.6117	5.3841	6.8212	1.7791	1.7676		2.5993	3.5425	5.3746	4.7232	5.0129	5.5917	7.4764	6.9458	7.3726
H10	2.2319	1.0950	2.1131	2.7736	3.9179	5.0432	3.1300	2.6021	2.5993		3.0816	3.5186	2.4340	3.7795	4.5340	5.9080	4.9144	5.5159
H11	2.7721	2.1143	1.0958	2.2326	2.9064	4.3420	2.4620	3.5364	3.5425	3.0816		2.5881	3.1183	3.2256	2.6809	5.0334	4.8961	4.5491
H12	4.5866	3.2542	2.1594	1.1040	2.1747	2.7844	4.7219	5.0653	5.3746	3.5186	2.5881		1.7679	3.0794	2.5339	3.7967	3.1390	2.5999
H13	4.1960	2.6759	2.1588	1.1011	2.1873	2.8260	4.6913	4.7084	4.7232	2.4340	3.1183	1.7679		2.5260	3.0906	3.8321	2.6455	3.1905
H14	4.8041	3.6013	2.8107	2.1809	1.1004	2.1854	4.9830	5.7213	5.0129	3.7795	3.2256	3.0794	2.5260		1.7635	2.5302	2.5508	3.1034
H15	5.1112	4.0211	2.7852	2.1848	1.1019	2.1818	4.9695	5.9838	5.5917	4.5340	2.6809	2.5339	3.0906	1.7635		2.5257	3.1013	2.5456
H16	7.1279	5.8066	4.7653	3.5458	2.2015	1.0987	7.2261	7.9557	7.4764	5.9080	5.0334	3.7967	3.8321	2.5302	2.5257		1.7761	1.7764
H17	6.5680	5.0973	4.2802	2.8524	2.2000	1.0996	6.9061	7.2424	6.9458	4.9144	4.8961	3.1390	2.6455	2.5508	3.1013	1.7761		1.7755
H18	6.7926	5.3999	4.2594	2.8528	2.2000	1.0998	6.8913	7.4481	7.3726	5.5159	4.5491	2.5999	3.1905	3.1034	2.5456	1.7764	1.7755

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	125.081	C1	C2	H10	116.193
C2	C1	H7	111.348	C2	C1	H8	111.203
C2	C1	H9	111.205	C2	C3	C4	125.157
C2	C3	H11	118.780	C3	C2	H10	118.725
C3	C4	C5	113.122	C3	C4	H12	109.577
C3	C4	H13	109.700	C4	C3	H11	116.061
C4	C5	C6	112.734	C4	C5	H14	108.928
C4	C5	H15	109.148	C5	C4	H12	108.252
C5	C4	H13	109.385	C5	C6	H16	111.260
C5	C6	H17	111.085	C5	C6	H18	111.075
C6	C5	H14	109.894	C6	C5	H15	109.529
H7	C1	H8	108.041	H7	C1	H9	108.041
H8	C1	H9	106.813	H12	C4	H13	106.587
H14	C5	H15	106.406	H16	C6	H17	107.790
H16	C6	H18	107.807	H17	C6	H18	107.659

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	-0.019
3	C	-0.002
4	C	-0.361
5	C	-0.203
6	C	-0.472
7	H	0.159
8	H	0.153
9	H	0.152
10	H	0.130
11	H	0.124
12	H	0.125
13	H	0.131
14	H	0.129
15	H	0.125
16	H	0.146
17	H	0.139
18	H	0.139

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

	x	y	z	Total
	0.023	0.043	-0.048	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.319	-0.039	-0.711
y	-0.039	-40.409	1.362
z	-0.711	1.362	-40.569

Traceless
	x	y	z
x	1.169	-0.039	-0.711
y	-0.039	-0.464	1.362
z	-0.711	1.362	-0.705

Polar
3z²-r²	-1.410
x²-y²	1.089
xy	-0.039
xz	-0.711
yz	1.362

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

	x	y	z
x	14.363	-0.349	-1.015
y	-0.349	9.222	0.664
z	-1.015	0.664	9.035

<r²> (average value of r²) Å²

<r²>	246.368
(<r²>)^1/2	15.696

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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)