CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-235.919407
Energy at 298.15K	-235.931669
HF Energy	-235.919407
Nuclear repulsion energy	229.614591

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3029	61.48
2	A	3112	3009	13.65
3	A	3103	3000	13.66
4	A	3086	2983	44.24
5	A	3082	2979	70.76
6	A	3062	2960	10.96
7	A	3052	2951	25.20
8	A	3040	2939	10.01
9	A	3019	2919	40.99
10	A	3015	2915	16.76
11	A	3014	2914	38.69
12	A	2993	2894	22.43
13	A	1727	1670	2.26
14	A	1511	1461	7.52
15	A	1501	1451	7.90
16	A	1498	1448	5.26
17	A	1494	1444	0.89
18	A	1486	1437	6.09
19	A	1484	1435	0.92
20	A	1438	1390	9.88
21	A	1414	1367	2.34
22	A	1408	1361	3.60
23	A	1378	1333	0.25
24	A	1327	1283	0.02
25	A	1305	1262	2.30
26	A	1293	1250	1.55
27	A	1257	1215	0.16
28	A	1171	1132	0.58
29	A	1112	1075	0.67
30	A	1064	1029	1.93
31	A	1064	1028	1.13
32	A	1048	1013	2.74
33	A	1012	979	0.51
34	A	997	964	7.45
35	A	915	885	3.39
36	A	897	868	6.60
37	A	874	845	4.23
38	A	752	727	1.85
39	A	717	693	33.29
40	A	573	554	7.07
41	A	472	456	0.94
42	A	366	354	0.01
43	A	287	277	0.03
44	A	241	233	0.00
45	A	202	195	0.03
46	A	135	130	0.30
47	A	92	89	0.01
48	A	54	52	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36136.2 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 34936.5 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 B3LYP/6-311G**

A	B	C
0.28379	0.04925	0.04539

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.493	0.944	-0.078
C2	2.000	-0.474	-0.138
C3	0.775	-0.929	0.135
C4	-0.436	-0.142	0.554
C5	-1.596	-0.250	-0.454
C6	-2.850	0.507	-0.007
H7	1.716	1.654	0.208
H8	3.315	1.038	0.641
H9	2.892	1.256	-1.050
H10	2.749	-1.205	-0.437
H11	0.608	-2.001	0.035
H12	-0.187	0.912	0.705
H13	-0.786	-0.517	1.526
H14	-1.259	0.129	-1.425
H15	-1.841	-1.308	-0.608
H16	-3.655	0.411	-0.741
H17	-3.224	0.125	0.948
H18	-2.643	1.574	0.122

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5024	2.5505	3.1870	4.2763	5.3611	1.0906	1.0960	1.0958	2.1939	3.4983	2.7925	3.9314	4.0684	4.9121	6.2064	5.8655	5.1786
C2	1.5024		1.3349	2.5540	3.6170	4.9498	2.1746	2.1500	2.1498	1.0885	2.0735	2.7234	3.2450	3.5552	3.9580	5.7556	5.3691	5.0816
C3	2.5505	1.3349		1.5040	2.5361	3.9017	2.7502	3.2523	3.2653	2.0733	1.0893	2.1546	2.1308	2.7732	2.7455	4.7108	4.2149	4.2370
C4	3.1870	2.5540	1.5040		1.5404	2.5617	2.8243	3.9331	3.9501	3.5007	2.1942	1.0937	1.0988	2.1598	2.1637	3.5135	2.8283	2.8291
C5	4.2763	3.6170	2.5361	1.5404		1.5309	3.8774	5.1938	4.7716	4.4488	2.8571	2.1630	2.1555	1.0955	1.0964	2.1814	2.1807	2.1804
C6	5.3611	4.9498	3.9017	2.5617	1.5309		4.7128	6.2213	5.8837	5.8703	4.2716	2.7859	2.7674	2.1640	2.1614	1.0934	1.0946	1.0946
H7	1.0906	2.1746	2.7502	2.8243	3.8774	4.7128		1.7668	1.7672	3.1077	3.8232	2.1025	3.5648	3.7204	4.6997	5.5940	5.2237	4.3611
H8	1.0960	2.1500	3.2523	3.9331	5.1938	6.2213	1.7668		1.7560	2.5527	4.1149	3.5049	4.4740	5.1000	5.8001	7.1330	6.6092	6.0046
H9	1.0958	2.1498	3.2653	3.9501	4.7716	5.8837	1.7672	1.7560		2.5408	4.1236	3.5610	4.8274	4.3175	5.4006	6.6086	6.5326	5.6669
H10	2.1939	1.0885	2.0733	3.5007	4.4488	5.8703	3.1077	2.5527	2.5408		2.3322	3.7959	4.1011	4.3379	4.5937	6.6117	6.2739	6.0919
H11	3.4983	2.0735	1.0893	2.1942	2.8571	4.2716	3.8232	4.1149	4.1236	2.3322		3.0933	2.5235	3.1863	2.6248	4.9593	4.4764	4.8330
H12	2.7925	2.7234	2.1546	1.0937	2.1630	2.7859	2.1025	3.5049	3.5610	3.7959	3.0933		1.7531	2.5095	3.0636	3.7904	3.1462	2.6097
H13	3.9314	3.2450	2.1308	1.0988	2.1555	2.7674	3.5648	4.4740	4.8274	4.1011	2.5235	1.7531		3.0571	2.5084	3.7725	2.5866	3.1294
H14	4.0684	3.5552	2.7732	2.1598	1.0955	2.1640	3.7204	5.1000	4.3175	4.3379	3.1863	2.5095	3.0571		1.7518	2.5077	3.0808	2.5288
H15	4.9121	3.9580	2.7455	2.1637	1.0964	2.1614	4.6997	5.8001	5.4006	4.5937	2.6248	3.0636	2.5084	1.7518		2.5029	2.5277	3.0789
H16	6.2064	5.7556	4.7108	3.5135	2.1814	1.0934	5.5940	7.1330	6.6086	6.6117	4.9593	3.7904	3.7725	2.5077	2.5029		1.7665	1.7659
H17	5.8655	5.3691	4.2149	2.8283	2.1807	1.0946	5.2237	6.6092	6.5326	6.2739	4.4764	3.1462	2.5866	3.0808	2.5277	1.7665		1.7659
H18	5.1786	5.0816	4.2370	2.8291	2.1804	1.0946	4.3611	6.0046	5.6669	6.0919	4.8330	2.6097	3.1294	2.5288	3.0789	1.7659	1.7659

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	127.932	C1	C2	H10	114.789
C2	C1	H7	113.032	C2	C1	H8	110.704
C2	C1	H9	110.694	C2	C3	C4	128.123
C2	C3	H11	117.228	C3	C2	H10	117.277
C3	C4	C5	112.819	C3	C4	H12	111.098
C3	C4	H13	108.906	C4	C3	H11	114.644
C4	C5	C6	113.042	C4	C5	H14	108.876
C4	C5	H15	109.127	C5	C4	H12	109.229
C5	C4	H13	108.357	C5	C6	H16	111.363
C5	C6	H17	111.230	C5	C6	H18	111.208
C6	C5	H14	109.849	C6	C5	H15	109.595
H7	C1	H8	107.800	H7	C1	H9	107.851
H8	C1	H9	106.485	H12	C4	H13	106.180
H14	C5	H16	93.958	H16	C6	H17	107.680
H16	C6	H18	107.633	H17	C6	H18	107.539

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.276
2	C	-0.145
3	C	-0.117
4	C	-0.201
5	C	-0.228
6	C	-0.292
7	H	0.103
8	H	0.115
9	H	0.114
10	H	0.093
11	H	0.089
12	H	0.103
13	H	0.113
14	H	0.112
15	H	0.106
16	H	0.107
17	H	0.102
18	H	0.101

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

	x	y	z	Total
	-0.029	0.193	-0.020	0.196
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.409	0.806	-0.560
y	0.806	-39.636	0.012
z	-0.560	0.012	-41.522

Traceless
	x	y	z
x	1.170	0.806	-0.560
y	0.806	0.830	0.012
z	-0.560	0.012	-2.000

Polar
3z²-r²	-3.999
x²-y²	0.227
xy	0.806
xz	-0.560
yz	0.012

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

	x	y	z
x	13.700	0.663	-0.598
y	0.663	9.707	0.038
z	-0.598	0.038	8.241

<r²> (average value of r²) Å²

<r²>	263.759
(<r²>)^1/2	16.241

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

using model chemistry: B3LYP/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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