CCCBDB calculation results Page

using model chemistry: BLYP/6-311G**

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 BLYP/6-311G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-235.764421
Energy at 298.15K	-235.776515
HF Energy	-235.764421
Nuclear repulsion energy	227.961326

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3040	70.60
2	A	3032	3020	14.35
3	A	3022	3010	15.96
4	A	3008	2996	47.04
5	A	3004	2993	71.25
6	A	2982	2970	14.27
7	A	2970	2958	27.98
8	A	2962	2950	12.72
9	A	2947	2935	40.86
10	A	2939	2927	16.16
11	A	2938	2927	42.90
12	A	2913	2902	25.26
13	A	1659	1653	2.40
14	A	1476	1470	5.93
15	A	1466	1461	7.12
16	A	1462	1456	4.57
17	A	1458	1452	0.93
18	A	1450	1444	5.64
19	A	1447	1441	0.54
20	A	1396	1391	10.70
21	A	1377	1371	1.11
22	A	1371	1366	3.57
23	A	1335	1329	0.83
24	A	1292	1287	0.08
25	A	1272	1267	2.83
26	A	1259	1254	2.00
27	A	1224	1219	0.22
28	A	1137	1133	0.69
29	A	1076	1072	0.56
30	A	1034	1030	1.58
31	A	1031	1027	1.10
32	A	1007	1003	3.83
33	A	973	969	0.39
34	A	964	960	7.65
35	A	887	884	2.84
36	A	868	865	6.48
37	A	849	846	3.98
38	A	734	732	1.64
39	A	693	690	31.52
40	A	560	558	6.96
41	A	457	455	0.86
42	A	355	354	0.01
43	A	278	276	0.04
44	A	235	234	0.00
45	A	197	196	0.03
46	A	134	134	0.29
47	A	89	89	0.02
48	A	55	55	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35161.2 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 35024.1 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/6-311G**

A	B	C
0.27999	0.04847	0.04468

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.513	0.950	-0.078
C2	2.016	-0.476	-0.140
C3	0.782	-0.936	0.136
C4	-0.438	-0.145	0.558
C5	-1.610	-0.252	-0.456
C6	-2.873	0.512	-0.007
H7	1.733	1.665	0.212
H8	3.341	1.044	0.644
H9	2.915	1.267	-1.055
H10	2.769	-1.211	-0.442
H11	0.614	-2.014	0.035
H12	-0.189	0.915	0.711
H13	-0.791	-0.524	1.535
H14	-1.271	0.127	-1.433
H15	-1.858	-1.316	-0.610
H16	-3.682	0.414	-0.745
H17	-3.250	0.131	0.955
H18	-2.665	1.586	0.119

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5116	2.5687	3.2111	4.3112	5.4035	1.0973	1.1029	1.1027	2.2065	3.5219	2.8149	3.9606	4.1025	4.9518	6.2536	5.9112	5.2203
C2	1.5116		1.3453	2.5723	3.6463	4.9887	2.1885	2.1642	2.1642	1.0952	2.0882	2.7425	3.2685	3.5832	3.9912	5.7985	5.4120	5.1211
C3	2.5687	1.3453		1.5132	2.5568	3.9330	2.7704	3.2756	3.2893	2.0883	1.0960	2.1678	2.1446	2.7940	2.7691	4.7459	4.2496	4.2703
C4	3.2111	2.5723	1.5132		1.5535	2.5843	2.8480	3.9629	3.9796	3.5246	2.2070	1.1004	1.1057	2.1757	2.1796	3.5406	2.8529	2.8545
C5	4.3112	3.6463	2.5568	1.5535		1.5425	3.9115	5.2351	4.8107	4.4833	2.8789	2.1787	2.1704	1.1020	1.1029	2.1957	2.1965	2.1961
C6	5.4035	4.9887	3.9330	2.5843	1.5425		4.7527	6.2703	5.9296	5.9152	4.3051	2.8073	2.7905	2.1785	2.1759	1.1000	1.1011	1.1010
H7	1.0973	2.1885	2.7704	2.8480	3.9115	4.7527		1.7772	1.7778	3.1266	3.8498	2.1225	3.5931	3.7545	4.7389	5.6395	5.2661	4.3995
H8	1.1029	2.1642	3.2756	3.9629	5.2351	6.2703	1.7772		1.7654	2.5676	4.1429	3.5331	4.5082	5.1409	5.8458	7.1870	6.6610	6.0531
H9	1.1027	2.1642	3.2893	3.9796	4.8107	5.9296	1.7778	1.7654		2.5569	4.1528	3.5884	4.8626	4.3548	5.4450	6.6590	6.5825	5.7109
H10	2.2065	1.0952	2.0883	3.5246	4.4833	5.9152	3.1266	2.5676	2.5569		2.3493	3.8215	4.1297	4.3704	4.6315	6.6600	6.3230	6.1375
H11	3.5219	2.0882	1.0960	2.2070	2.8789	4.3051	3.8498	4.1429	4.1528	2.3493		3.1118	2.5386	3.2081	2.6476	4.9956	4.5135	4.8696
H12	2.8149	2.7425	2.1678	1.1004	2.1787	2.8073	2.1225	3.5331	3.5884	3.8215	3.1118		1.7640	2.5282	3.0840	3.8178	3.1690	2.6325
H13	3.9606	3.2685	2.1446	1.1057	2.1704	2.7905	3.5931	4.5082	4.8626	4.1297	2.5386	1.7640		3.0770	2.5238	3.8004	2.6103	3.1572
H14	4.1025	3.5832	2.7940	2.1757	1.1020	2.1785	3.7545	5.1409	4.3548	4.3704	3.2081	2.5282	3.0770		1.7624	2.5235	3.1011	2.5457
H15	4.9518	3.9912	2.7691	2.1796	1.1029	2.1759	4.7389	5.8458	5.4450	4.6315	2.6476	3.0840	2.5238	1.7624		2.5180	2.5454	3.0991
H16	6.2536	5.7985	4.7459	3.5406	2.1957	1.1000	5.6395	7.1870	6.6590	6.6600	4.9956	3.8178	3.8004	2.5235	2.5180		1.7769	1.7763
H17	5.9112	5.4120	4.2496	2.8529	2.1965	1.1011	5.2661	6.6610	6.5825	6.3230	4.5135	3.1690	2.6103	3.1011	2.5454	1.7769		1.7764
H18	5.2203	5.1211	4.2703	2.8545	2.1961	1.1010	4.3995	6.0531	5.7109	6.1375	4.8696	2.6325	3.1572	2.5457	3.0991	1.7763	1.7764

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	127.986	C1	C2	H10	114.710
C2	C1	H7	113.086	C2	C1	H8	110.769
C2	C1	H9	110.780	C2	C3	C4	128.178
C2	C3	H11	117.233	C3	C2	H10	117.302
C3	C4	C5	112.960	C3	C4	H12	111.094
C3	C4	H13	108.954	C4	C3	H11	114.582
C4	C5	C6	113.171	C4	C5	H14	108.842
C4	C5	H15	109.088	C5	C4	H12	109.160
C5	C4	H13	108.229	C5	C6	H16	111.289
C5	C6	H17	111.284	C5	C6	H18	111.255
C6	C5	H14	109.812	C6	C5	H15	109.559
H7	C1	H8	107.754	H7	C1	H9	107.821
H8	C1	H9	106.338	H12	C4	H13	106.180
H14	C5	H16	93.939	H16	C6	H17	107.663
H16	C6	H18	107.619	H17	C6	H18	107.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.270
2	C	-0.133
3	C	-0.103
4	C	-0.188
5	C	-0.214
6	C	-0.283
7	H	0.099
8	H	0.110
9	H	0.110
10	H	0.085
11	H	0.080
12	H	0.097
13	H	0.106
14	H	0.107
15	H	0.100
16	H	0.102
17	H	0.097
18	H	0.097

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

	x	y	z	Total
	-0.029	0.196	-0.016	0.199
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.792	0.812	-0.529
y	0.812	-40.041	0.003
z	-0.529	0.003	-41.828

Traceless
	x	y	z
x	1.143	0.812	-0.529
y	0.812	0.769	0.003
z	-0.529	0.003	-1.912

Polar
3z²-r²	-3.823
x²-y²	0.249
xy	0.812
xz	-0.529
yz	0.003

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

	x	y	z
x	14.295	0.655	-0.608
y	0.655	10.064	0.052
z	-0.608	0.052	8.480

<r²> (average value of r²) Å²

<r²>	267.707
(<r²>)^1/2	16.362

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

using model chemistry: BLYP/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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