CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G**

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-235.869202
Energy at 298.15K	-235.881458
HF Energy	-235.869202
Nuclear repulsion energy	229.325346

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3029	63.21
2	A	3134	3011	11.06
3	A	3123	3000	13.37
4	A	3111	2989	39.83
5	A	3106	2984	60.42
6	A	3082	2961	17.83
7	A	3075	2955	25.42
8	A	3062	2942	8.36
9	A	3037	2918	36.65
10	A	3031	2912	22.28
11	A	3030	2911	34.44
12	A	3007	2889	24.53
13	A	1746	1677	1.71
14	A	1524	1464	3.55
15	A	1514	1455	5.81
16	A	1510	1451	3.48
17	A	1506	1447	0.66
18	A	1497	1439	4.30
19	A	1494	1436	0.21
20	A	1448	1391	8.80
21	A	1427	1371	1.00
22	A	1418	1363	3.78
23	A	1388	1333	0.48
24	A	1331	1279	0.03
25	A	1309	1258	4.42
26	A	1298	1247	3.54
27	A	1262	1212	0.17
28	A	1176	1130	0.87
29	A	1117	1073	0.58
30	A	1068	1026	1.55
31	A	1066	1025	0.42
32	A	1054	1013	2.09
33	A	1014	974	0.56
34	A	1003	963	6.82
35	A	920	884	2.82
36	A	901	866	5.75
37	A	876	842	3.55
38	A	753	723	1.72
39	A	720	692	25.10
40	A	573	550	7.56
41	A	470	451	0.73
42	A	366	351	0.02
43	A	288	277	0.04
44	A	246	237	0.01
45	A	202	194	0.04
46	A	139	133	0.28
47	A	93	90	0.01
48	A	55	53	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36359.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34934.0 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/6-31G**

A	B	C
0.28521	0.04900	0.04519

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.504	0.938	-0.082
C2	2.004	-0.478	-0.134
C3	0.772	-0.926	0.139
C4	-0.437	-0.129	0.550
C5	-1.602	-0.255	-0.451
C6	-2.856	0.505	-0.008
H7	1.730	1.655	0.200
H8	3.328	1.035	0.637
H9	2.906	1.245	-1.056
H10	2.750	-1.216	-0.426
H11	0.598	-1.999	0.045
H12	-0.186	0.929	0.681
H13	-0.784	-0.484	1.532
H14	-1.270	0.111	-1.431
H15	-1.845	-1.317	-0.590
H16	-3.666	0.398	-0.737
H17	-3.224	0.136	0.955
H18	-2.651	1.576	0.106

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5029	2.5541	3.1923	4.2922	5.3780	1.0923	1.0976	1.0974	2.1956	3.5034	2.7967	3.9301	4.0930	4.9252	6.2282	5.8771	5.1981
C2	1.5029		1.3384	2.5583	3.6264	4.9591	2.1758	2.1532	2.1527	1.0902	2.0782	2.7272	3.2477	3.5703	3.9649	5.7681	5.3753	5.0930
C3	2.5541	1.3384		1.5049	2.5369	3.9025	2.7530	3.2590	3.2705	2.0779	1.0910	2.1568	2.1348	2.7771	2.7446	4.7134	4.2149	4.2398
C4	3.1923	2.5583	1.5049		1.5410	2.5620	2.8284	3.9413	3.9555	3.5062	2.1958	1.0956	1.1007	2.1621	2.1657	3.5156	2.8293	2.8294
C5	4.2922	3.6264	2.5369	1.5410		1.5310	3.8950	5.2104	4.7898	4.4575	2.8510	2.1652	2.1571	1.0972	1.0982	2.1833	2.1821	2.1819
C6	5.3780	4.9591	3.9025	2.5620	1.5310		4.7319	6.2393	5.9030	5.8791	4.2661	2.7896	2.7644	2.1657	2.1630	1.0948	1.0961	1.0960
H7	1.0923	2.1758	2.7530	2.8284	3.8950	4.7319		1.7686	1.7692	3.1107	3.8277	2.1044	3.5597	3.7475	4.7149	5.6185	5.2367	4.3825
H8	1.0976	2.1532	3.2590	3.9413	5.2104	6.2393	1.7686		1.7578	2.5558	4.1233	3.5154	4.4739	5.1256	5.8127	7.1553	6.6210	6.0264
H9	1.0974	2.1527	3.2705	3.9555	4.7898	5.9030	1.7692	1.7578		2.5455	4.1303	3.5610	4.8282	4.3442	5.4179	6.6340	6.5471	5.6873
H10	2.1956	1.0902	2.0779	3.5062	4.4575	5.8791	3.1107	2.5558	2.5455		2.3377	3.8015	4.1067	4.3518	4.5991	6.6234	6.2797	6.1035
H11	3.5034	2.0782	1.0910	2.1958	2.8510	4.2661	3.8277	4.1233	4.1303	2.3377		3.0970	2.5333	3.1810	2.6144	4.9535	4.4719	4.8308
H12	2.7967	2.7272	2.1568	1.0956	2.1652	2.7896	2.1044	3.5154	3.5610	3.8015	3.0970		1.7550	2.5109	3.0675	3.7948	3.1523	2.6124
H13	3.9301	3.2477	2.1348	1.1007	2.1571	2.7644	3.5597	4.4739	4.8282	4.1067	2.5333	1.7550		3.0608	2.5137	3.7723	2.5828	3.1243
H14	4.0930	3.5703	2.7771	2.1621	1.0972	2.1657	3.7475	5.1256	4.3442	4.3518	3.1810	2.5109	3.0608		1.7537	2.5100	3.0841	2.5323
H15	4.9252	3.9649	2.7446	2.1657	1.0982	2.1630	4.7149	5.8127	5.4179	4.5991	2.6144	3.0675	2.5137	1.7537		2.5058	2.5298	3.0822
H16	6.2282	5.7681	4.7134	3.5156	2.1833	1.0948	5.6185	7.1553	6.6340	6.6234	4.9535	3.7948	3.7723	2.5100	2.5058		1.7687	1.7682
H17	5.8771	5.3753	4.2149	2.8293	2.1821	1.0961	5.2367	6.6210	6.5471	6.2797	4.4719	3.1523	2.5828	3.0841	2.5298	1.7687		1.7674
H18	5.1981	5.0930	4.2398	2.8294	2.1819	1.0960	4.3825	6.0264	5.6873	6.1035	4.8308	2.6124	3.1243	2.5323	3.0822	1.7682	1.7674

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	127.943	C1	C2	H10	114.777
C2	C1	H7	112.991	C2	C1	H8	110.824
C2	C1	H9	110.795	C2	C3	C4	128.153
C2	C3	H11	117.254	C3	C2	H10	117.279
C3	C4	C5	112.786	C3	C4	H12	111.093
C3	C4	H13	109.042	C4	C3	H11	114.586
C4	C5	C6	113.018	C4	C5	H14	108.918
C4	C5	H15	109.140	C5	C4	H12	109.246
C5	C4	H13	108.331	C5	C6	H16	111.413
C5	C6	H17	111.243	C5	C6	H18	111.230
C6	C5	H14	109.881	C6	C5	H15	109.606
H7	C1	H8	107.733	H7	C1	H9	107.796
H8	C1	H9	106.418	H12	C4	H13	106.086
H14	C5	H16	93.946	H16	C6	H17	107.667
H16	C6	H18	107.628	H17	C6	H18	107.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	C	-0.070
3	C	-0.061
4	C	-0.203
5	C	-0.171
6	C	-0.318
7	H	0.108
8	H	0.115
9	H	0.114
10	H	0.077
11	H	0.073
12	H	0.091
13	H	0.099
14	H	0.099
15	H	0.093
16	H	0.101
17	H	0.102
18	H	0.102

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

	x	y	z	Total
	-0.034	0.190	-0.016	0.193
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.577	0.725	-0.534
y	0.725	-38.900	0.036
z	-0.534	0.036	-40.602

Traceless
	x	y	z
x	1.175	0.725	-0.534
y	0.725	0.689	0.036
z	-0.534	0.036	-1.864

Polar
3z²-r²	-3.728
x²-y²	0.324
xy	0.725
xz	-0.534
yz	0.036

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

	x	y	z
x	12.878	0.668	-0.659
y	0.668	9.041	0.024
z	-0.659	0.024	7.433

<r²> (average value of r²) Å²

<r²>	264.179
(<r²>)^1/2	16.254

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

using model chemistry: B3LYP/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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