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 (C1)

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	-41.060332
Energy at 298.15K	-41.072554
HF Energy	-41.060332
Nuclear repulsion energy	128.171230

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	3114	3034	100.34
2	A	3090	3011	17.41
3	A	3077	2998	32.60
4	A	3064	2986	70.01
5	A	3063	2985	94.48
6	A	3040	2962	10.11
7	A	3035	2958	40.20
8	A	3016	2939	7.90
9	A	2980	2904	19.43
10	A	2976	2900	50.62
11	A	2975	2899	82.08
12	A	2962	2887	27.64
13	A	1695	1652	3.39
14	A	1533	1493	10.71
15	A	1521	1483	8.50
16	A	1520	1481	5.90
17	A	1516	1477	0.77
18	A	1511	1472	8.05
19	A	1507	1469	1.73
20	A	1440	1403	9.92
21	A	1429	1393	2.30
22	A	1424	1388	6.60
23	A	1377	1341	0.63
24	A	1321	1287	0.07
25	A	1311	1278	2.21
26	A	1296	1263	1.13
27	A	1258	1226	0.24
28	A	1175	1145	1.17
29	A	1115	1086	1.25
30	A	1075	1047	2.01
31	A	1067	1040	1.56
32	A	1054	1027	2.54
33	A	1012	987	0.53
34	A	999	973	6.16
35	A	912	889	3.34
36	A	895	872	8.35
37	A	873	851	5.96
38	A	756	737	2.45
39	A	718	700	42.33
40	A	569	555	7.68
41	A	463	451	0.96
42	A	360	351	0.01
43	A	281	274	0.03
44	A	232	226	0.01
45	A	196	191	0.03
46	A	127	124	0.43
47	A	87	85	0.02
48	A	48	47	0.16

Unscaled Zero Point Vibrational Energy (zpe) 36032.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35113.6 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
0.27766	0.04808	0.04429

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	2.524	0.956	-0.081
C2	2.029	-0.482	-0.139
C3	0.781	-0.943	0.141
C4	-0.441	-0.136	0.558
C5	-1.618	-0.260	-0.458
C6	-2.884	0.514	-0.007
H7	1.738	1.664	0.201
H8	3.344	1.056	0.646
H9	2.926	1.267	-1.058
H10	2.783	-1.217	-0.435
H11	0.610	-2.020	0.045
H12	-0.188	0.925	0.688
H13	-0.793	-0.494	1.541
H14	-1.284	0.110	-1.439
H15	-1.866	-1.324	-0.596
H16	-3.696	0.410	-0.739
H17	-3.252	0.142	0.960
H18	-2.671	1.587	0.107

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5219	2.5868	3.2236	4.3336	5.4262	1.0953	1.1008	1.1006	2.2168	3.5403	2.8194	3.9670	4.1301	4.9739	6.2790	5.9251	5.2369
C2	1.5219		1.3592	2.5899	3.6684	5.0147	2.1926	2.1703	2.1703	1.0935	2.1005	2.7535	3.2840	3.6080	4.0117	5.8258	5.4301	5.1418
C3	2.5868	1.3592		1.5232	2.5659	3.9468	2.7776	3.2893	3.3046	2.1005	1.0944	2.1750	2.1541	2.8050	2.7744	4.7595	4.2561	4.2805
C4	3.2236	2.5899	1.5232		1.5604	2.5900	2.8484	3.9693	3.9893	3.5424	2.2173	1.0985	1.1038	2.1817	2.1854	3.5464	2.8529	2.8540
C5	4.3336	3.6684	2.5659	1.5604		1.5504	3.9241	5.2515	4.8314	4.5042	2.8837	2.1827	2.1756	1.1005	1.1017	2.2012	2.2003	2.2000
C6	5.4262	5.0147	3.9468	2.5900	1.5504		4.7667	6.2854	5.9515	5.9405	4.3160	2.8137	2.7902	2.1852	2.1823	1.0987	1.0998	1.0997
H7	1.0953	2.1926	2.7776	2.8484	3.9241	4.7667		1.7747	1.7755	3.1303	3.8557	2.1194	3.5859	3.7727	4.7491	5.6556	5.2713	4.4105
H8	1.1008	2.1703	3.2893	3.9693	5.2515	6.2854	1.7747		1.7668	2.5788	4.1589	3.5352	4.5078	5.1634	5.8616	7.2047	6.6664	6.0629
H9	1.1006	2.1703	3.3046	3.9893	4.8314	5.9515	1.7755	1.7668		2.5655	4.1696	3.5862	4.8667	4.3824	5.4677	6.6853	6.5954	5.7259
H10	2.2168	1.0935	2.1005	3.5424	4.5042	5.9405	3.1303	2.5788	2.5655		2.3657	3.8313	4.1487	4.3937	4.6531	6.6873	6.3410	6.1567
H11	3.5403	2.1005	1.0944	2.2173	2.8837	4.3160	3.8557	4.1589	4.1696	2.3657		3.1182	2.5554	3.2130	2.6506	5.0060	4.5189	4.8763
H12	2.8194	2.7535	2.1750	1.0985	2.1827	2.8137	2.1194	3.5352	3.5862	3.8313	3.1182		1.7633	2.5278	3.0864	3.8222	3.1738	2.6344
H13	3.9670	3.2840	2.1541	1.1038	2.1756	2.7902	3.5859	4.5078	4.8667	4.1487	2.5554	1.7633		3.0802	2.5311	3.8006	2.6054	3.1491
H14	4.1301	3.6080	2.8050	2.1817	1.1005	2.1852	3.7727	5.1634	4.3824	4.3937	3.2130	2.5278	3.0802		1.7630	2.5304	3.1035	2.5495
H15	4.9739	4.0117	2.7744	2.1854	1.1017	2.1823	4.7491	5.8616	5.4677	4.6531	2.6506	3.0864	2.5311	1.7630		2.5252	2.5477	3.1016
H16	6.2790	5.8258	4.7595	3.5464	2.2012	1.0987	5.6556	7.2047	6.6853	6.6873	5.0060	3.8222	3.8006	2.5304	2.5252		1.7764	1.7759
H17	5.9251	5.4301	4.2561	2.8529	2.2003	1.0998	5.2713	6.6664	6.5954	6.3410	4.5189	3.1738	2.6054	3.1035	2.5477	1.7764		1.7756
H18	5.2369	5.1418	4.2805	2.8540	2.2000	1.0997	4.4105	6.0629	5.7259	6.1567	4.8763	2.6344	3.1491	2.5495	3.1016	1.7759	1.7756

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.664	C1	C2	H10	114.912
C2	C1	H7	112.787	C2	C1	H8	110.663
C2	C1	H9	110.672	C2	C3	C4	127.838
C2	C3	H11	117.352	C3	C2	H10	117.422
C3	C4	C5	112.630	C3	C4	H12	111.083
C3	C4	H13	109.124	C4	C3	H11	114.804
C4	C5	C6	112.735	C4	C5	H14	108.924
C4	C5	H15	109.146	C5	C4	H12	109.114
C5	C4	H13	108.273	C5	C6	H16	111.244
C5	C6	H17	111.106	C5	C6	H18	111.090
C6	C5	H14	109.878	C6	C5	H15	109.585
H7	C1	H8	107.824	H7	C1	H9	107.900
H8	C1	H9	106.752	H12	C4	H13	106.386
H14	C5	H16	94.103	H16	C6	H17	107.803
H16	C6	H18	107.772	H17	C6	H18	107.660

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.564
2	C	-0.042
3	C	0.008
4	C	-0.344
5	C	-0.206
6	C	-0.473
7	H	0.150
8	H	0.155
9	H	0.154
10	H	0.118
11	H	0.115
12	H	0.120
13	H	0.126
14	H	0.131
15	H	0.127
16	H	0.147
17	H	0.139
18	H	0.140

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

	x	y	z	Total
	-0.054	0.221	-0.020	0.228
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.288	0.894	-0.641
y	0.894	-39.589	0.003
z	-0.641	0.003	-41.742

Traceless
	x	y	z
x	1.377	0.894	-0.641
y	0.894	0.926	0.003
z	-0.641	0.003	-2.303

Polar
3z²-r²	-4.607
x²-y²	0.301
xy	0.894
xz	-0.641
yz	0.003

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

	x	y	z
x	13.917	0.743	-0.654
y	0.743	9.843	-0.014
z	-0.654	-0.014	8.435

<r²> (average value of r²) Å²

<r²>	219.030
(<r²>)^1/2	14.800

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All results from a given calculation for C6H12 ((Z)-hex-2-ene)

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)