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	-235.902864
Energy at 298.15K	-235.915117
HF Energy	-235.902864
Nuclear repulsion energy	229.576386

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	3028	75.32
2	A	3114	3009	14.47
3	A	3103	2998	20.05
4	A	3088	2984	50.79
5	A	3085	2981	78.60
6	A	3064	2961	10.95
7	A	3055	2952	29.65
8	A	3043	2940	11.85
9	A	3023	2921	41.83
10	A	3019	2917	25.74
11	A	3018	2917	37.71
12	A	2997	2896	24.90
13	A	1732	1674	2.10
14	A	1526	1475	8.84
15	A	1519	1467	9.02
16	A	1514	1463	6.79
17	A	1509	1458	0.23
18	A	1504	1453	7.11
19	A	1498	1447	0.68
20	A	1448	1399	9.79
21	A	1427	1379	2.65
22	A	1422	1374	4.44
23	A	1388	1341	0.25
24	A	1340	1295	0.01
25	A	1314	1270	2.13
26	A	1303	1259	1.58
27	A	1267	1224	0.18
28	A	1178	1138	0.75
29	A	1118	1080	0.82
30	A	1071	1035	1.57
31	A	1070	1033	1.22
32	A	1051	1016	2.65
33	A	1008	974	1.04
34	A	1000	967	6.36
35	A	918	887	3.16
36	A	901	871	6.52
37	A	877	847	4.35
38	A	752	727	1.89
39	A	715	691	36.20
40	A	574	555	7.02
41	A	472	456	1.02
42	A	367	354	0.00
43	A	287	277	0.03
44	A	243	235	0.00
45	A	202	196	0.02
46	A	133	129	0.27
47	A	92	89	0.01
48	A	54	52	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36266.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35044.2 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	0.04921	0.04537

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	2.496	0.942	-0.078
C2	1.999	-0.474	-0.138
C3	0.774	-0.928	0.135
C4	-0.438	-0.143	0.556
C5	-1.596	-0.249	-0.453
C6	-2.849	0.507	-0.008
H7	1.724	1.657	0.210
H8	3.319	1.036	0.639
H9	2.895	1.257	-1.049
H10	2.747	-1.207	-0.439
H11	0.606	-2.001	0.034
H12	-0.191	0.911	0.713
H13	-0.788	-0.520	1.527
H14	-1.258	0.129	-1.425
H15	-1.842	-1.306	-0.612
H16	-3.654	0.414	-0.742
H17	-3.228	0.127	0.946
H18	-2.646	1.575	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		1.5021	2.5515	3.1919	4.2784	5.3634	1.0908	1.0961	1.0959	2.1935	3.4994	2.8015	3.9368	4.0697	4.9148	6.2087	5.8714	5.1842
C2	1.5021		1.3349	2.5552	3.6158	4.9482	2.1769	2.1516	2.1515	1.0896	2.0738	2.7275	3.2469	3.5529	3.9582	5.7546	5.3716	5.0831
C3	2.5515	1.3349		1.5038	2.5349	3.9000	2.7558	3.2548	3.2679	2.0738	1.0903	2.1559	2.1316	2.7712	2.7463	4.7100	4.2171	4.2380
C4	3.1919	2.5552	1.5038		1.5397	2.5605	2.8350	3.9392	3.9556	3.5021	2.1940	1.0941	1.0991	2.1603	2.1645	3.5131	2.8298	2.8309
C5	4.2784	3.6158	2.5349	1.5397		1.5299	3.8856	5.1970	4.7746	4.4476	2.8562	2.1630	2.1562	1.0958	1.0968	2.1818	2.1821	2.1818
C6	5.3634	4.9482	3.9000	2.5605	1.5299		4.7208	6.2251	5.8861	5.8689	4.2703	2.7834	2.7680	2.1638	2.1606	1.0936	1.0948	1.0947
H7	1.0908	2.1769	2.7558	2.8350	3.8856	4.7208		1.7649	1.7654	3.1096	3.8293	2.1165	3.5757	3.7276	4.7087	5.6019	5.2349	4.3714
H8	1.0961	2.1516	3.2548	3.9392	5.1970	6.2251	1.7649		1.7544	2.5536	4.1173	3.5138	4.4811	5.1019	5.8042	7.1366	6.6171	6.0116
H9	1.0959	2.1515	3.2679	3.9556	4.7746	5.8861	1.7654	1.7544		2.5423	4.1262	3.5710	4.8332	4.3197	5.4038	6.6110	6.5383	5.6725
H10	2.1935	1.0896	2.0738	3.5021	4.4476	5.8689	3.1096	2.5536	2.5423		2.3317	3.8007	4.1030	4.3353	4.5932	6.6107	6.2765	6.0939
H11	3.4994	2.0738	1.0903	2.1940	2.8562	4.2703	3.8293	4.1173	4.1262	2.3317		3.0946	2.5236	3.1843	2.6254	4.9590	4.4789	4.8344
H12	2.8015	2.7275	2.1559	1.0941	2.1630	2.7834	2.1165	3.5138	3.5710	3.8007	3.0946		1.7509	2.5130	3.0648	3.7891	3.1445	2.6101
H13	3.9368	3.2469	2.1316	1.0991	2.1562	2.7680	3.5757	4.4811	4.8332	4.1030	2.5236	1.7509		3.0585	2.5107	3.7737	2.5901	3.1324
H14	4.0697	3.5529	2.7712	2.1603	1.0958	2.1638	3.7276	5.1019	4.3197	4.3353	3.1843	2.5130	3.0585		1.7501	2.5083	3.0822	2.5317
H15	4.9148	3.9582	2.7463	2.1645	1.0968	2.1606	4.7087	5.8042	5.4038	4.5932	2.6254	3.0648	2.5107	1.7501		2.5027	2.5300	3.0800
H16	6.2087	5.7546	4.7100	3.5131	2.1818	1.0936	5.6019	7.1366	6.6110	6.6107	4.9590	3.7891	3.7737	2.5083	2.5027		1.7650	1.7645
H17	5.8714	5.3716	4.2171	2.8298	2.1821	1.0948	5.2349	6.6171	6.5383	6.2765	4.4789	3.1445	2.5901	3.0822	2.5300	1.7650		1.7645
H18	5.1842	5.0831	4.2380	2.8309	2.1818	1.0947	4.3714	6.0116	5.6725	6.0939	4.8344	2.6101	3.1324	2.5317	3.0800	1.7645	1.7645

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	128.054	C1	C2	H10	114.703
C2	C1	H7	113.234	C2	C1	H8	110.839
C2	C1	H9	110.841	C2	C3	C4	128.250
C2	C3	H11	117.179	C3	C2	H10	117.243
C3	C4	C5	112.786	C3	C4	H12	111.191
C3	C4	H13	108.957	C4	C3	H11	114.564
C4	C5	C6	113.051	C4	C5	H14	108.943
C4	C5	H15	109.213	C5	C4	H12	109.257
C5	C4	H13	108.442	C5	C6	H16	111.452
C5	C6	H17	111.399	C5	C6	H18	111.381
C6	C5	H14	109.883	C6	C5	H15	109.580
H7	C1	H8	107.616	H7	C1	H9	107.667
H8	C1	H9	106.330	H12	C4	H13	105.942
H14	C5	H16	93.964	H16	C6	H17	107.517
H16	C6	H18	107.478	H17	C6	H18	107.396

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.650
2	C	-0.170
3	C	-0.159
4	C	-0.443
5	C	-0.393
6	C	-0.614
7	H	0.212
8	H	0.215
9	H	0.214
10	H	0.182
11	H	0.180
12	H	0.203
13	H	0.207
14	H	0.206
15	H	0.198
16	H	0.208
17	H	0.203
18	H	0.202

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

	x	y	z	Total
	-0.019	0.163	-0.027	0.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.589	0.784	-0.587
y	0.784	-39.664	0.007
z	-0.587	0.007	-41.673

Traceless
	x	y	z
x	1.079	0.784	-0.587
y	0.784	0.968	0.007
z	-0.587	0.007	-2.047

Polar
3z²-r²	-4.093
x²-y²	0.074
xy	0.784
xz	-0.587
yz	0.007

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

	x	y	z
x	13.485	0.672	-0.613
y	0.672	9.567	0.040
z	-0.613	0.040	8.105

<r²> (average value of r²) Å²

<r²>	264.000
(<r²>)^1/2	16.248

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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)