CCCBDB calculation results Page

using model chemistry: PBEPBE/6-31G(2df,p)

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 PBEPBE/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-235.521471
Energy at 298.15K	-235.533560
HF Energy	-235.521471
Nuclear repulsion energy	228.897305

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3050	51.95
2	A	3064	3033	9.00
3	A	3053	3021	31.42
4	A	3051	3020	10.43
5	A	3045	3013	40.52
6	A	3012	2981	22.52
7	A	3012	2981	14.92
8	A	2993	2962	7.03
9	A	2970	2939	34.52
10	A	2963	2932	20.87
11	A	2961	2931	27.79
12	A	2937	2907	20.25
13	A	1689	1671	2.28
14	A	1459	1444	3.82
15	A	1450	1435	6.07
16	A	1444	1429	4.00
17	A	1439	1424	0.29
18	A	1430	1415	4.25
19	A	1424	1410	0.21
20	A	1387	1373	11.58
21	A	1359	1345	0.97
22	A	1350	1336	3.45
23	A	1324	1310	0.75
24	A	1280	1267	0.04
25	A	1258	1245	1.51
26	A	1244	1232	5.27
27	A	1211	1199	0.18
28	A	1134	1123	0.66
29	A	1079	1068	0.72
30	A	1040	1030	2.52
31	A	1028	1018	1.70
32	A	1019	1008	0.53
33	A	983	973	7.30
34	A	975	965	0.70
35	A	902	893	4.23
36	A	875	866	5.80
37	A	845	836	3.22
38	A	726	719	1.99
39	A	697	690	23.75
40	A	554	548	8.23
41	A	459	454	0.81
42	A	354	350	0.04
43	A	279	276	0.05
44	A	240	238	0.01
45	A	195	193	0.06
46	A	138	136	0.29
47	A	93	92	0.02
48	A	56	55	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35278.6 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 34915.3 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 PBEPBE/6-31G(2df,p)

A	B	C
0.28399	0.04897	0.04516

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.504	0.937	-0.084
C2	2.006	-0.478	-0.135
C3	0.769	-0.926	0.144
C4	-0.436	-0.126	0.550
C5	-1.603	-0.259	-0.450
C6	-2.854	0.507	-0.011
H7	1.724	1.658	0.202
H8	3.335	1.037	0.638
H9	2.910	1.248	-1.063
H10	2.757	-1.222	-0.430
H11	0.589	-2.006	0.049
H12	-0.184	0.941	0.675
H13	-0.789	-0.474	1.542
H14	-1.268	0.098	-1.440
H15	-1.846	-1.330	-0.581
H16	-3.673	0.397	-0.741
H17	-3.224	0.144	0.964
H18	-2.645	1.585	0.096

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5014	2.5559	3.1906	4.2936	5.3766	1.1001	1.1051	1.1049	2.2008	3.5133	2.7933	3.9343	4.0951	4.9306	6.2355	5.8766	5.1937
C2	1.5014		1.3441	2.5607	3.6289	4.9605	2.1808	2.1591	2.1588	1.0975	2.0910	2.7323	3.2591	3.5705	3.9697	5.7772	5.3795	5.0935
C3	2.5559	1.3441		1.5030	2.5345	3.8997	2.7552	3.2685	3.2811	2.0901	1.0985	2.1627	2.1420	2.7757	2.7435	4.7182	4.2143	4.2387
C4	3.1906	2.5607	1.5030		1.5422	2.5617	2.8234	3.9480	3.9608	3.5158	2.1990	1.1039	1.1086	2.1682	2.1715	3.5232	2.8305	2.8307
C5	4.2936	3.6289	2.5345	1.5422		1.5315	3.8949	5.2202	4.7972	4.4652	2.8468	2.1726	2.1623	1.1048	1.1058	2.1905	2.1879	2.1876
C6	5.3766	4.9605	3.8997	2.5617	1.5315		4.7260	6.2463	5.9061	5.8868	4.2631	2.7913	2.7639	2.1741	2.1716	1.1019	1.1035	1.1033
H7	1.1001	2.1808	2.7552	2.8234	3.8949	4.7260		1.7807	1.7817	3.1239	3.8382	2.0923	3.5573	3.7522	4.7208	5.6221	5.2298	4.3717
H8	1.1051	2.1591	3.2685	3.9480	5.2202	6.2463	1.7807		1.7664	2.5645	4.1406	3.5207	4.4843	5.1366	5.8252	7.1711	6.6273	6.0303
H9	1.1049	2.1588	3.2811	3.9608	4.7972	5.9061	1.7817	1.7664		2.5546	4.1484	3.5617	4.8407	4.3489	5.4309	6.6451	6.5531	5.6849
H10	2.2008	1.0975	2.0901	3.5158	4.4652	5.8868	3.1239	2.5645	2.5546		2.3545	3.8144	4.1259	4.3545	4.6069	6.6378	6.2911	6.1110
H11	3.5133	2.0910	1.0985	2.1990	2.8468	4.2631	3.8382	4.1406	4.1484	2.3545		3.1102	2.5446	3.1766	2.6045	4.9556	4.4717	4.8329
H12	2.7933	2.7323	2.1627	1.1039	2.1726	2.7913	2.0923	3.5207	3.5617	3.8144	3.1102		1.7663	2.5214	3.0820	3.8044	3.1557	2.6094
H13	3.9343	3.2591	2.1420	1.1086	2.1623	2.7639	3.5573	4.4843	4.8407	4.1259	2.5446	1.7663		3.0737	2.5215	3.7794	2.5775	3.1263
H14	4.0951	3.5705	2.7757	2.1682	1.1048	2.1741	3.7522	5.1366	4.3489	4.3545	3.1766	2.5214	3.0737		1.7640	2.5225	3.0992	2.5433
H15	4.9306	3.9697	2.7435	2.1715	1.1058	2.1716	4.7208	5.8252	5.4309	4.6069	2.6045	3.0820	2.5215	1.7640		2.5186	2.5412	3.0974
H16	6.2355	5.7772	4.7182	3.5232	2.1905	1.1019	5.6221	7.1711	6.6451	6.6378	4.9556	3.8044	3.7794	2.5225	2.5186		1.7805	1.7799
H17	5.8766	5.3795	4.2143	2.8305	2.1879	1.1035	5.2298	6.6273	6.5531	6.2911	4.4717	3.1557	2.5775	3.0992	2.5412	1.7805		1.7780
H18	5.1937	5.0935	4.2387	2.8307	2.1876	1.1033	4.3717	6.0303	5.6849	6.1110	4.8329	2.6094	3.1263	2.5433	3.0974	1.7799	1.7780

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	127.767	C1	C2	H10	114.844
C2	C1	H7	113.015	C2	C1	H8	110.952
C2	C1	H9	110.934	C2	C3	C4	128.075
C2	C3	H11	117.398	C3	C2	H10	117.387
C3	C4	C5	112.670	C3	C4	H12	111.203
C3	C4	H13	109.282	C4	C3	H11	114.514
C4	C5	C6	112.905	C4	C5	H14	108.870
C4	C5	H15	109.075	C5	C4	H12	109.264
C5	C4	H13	108.210	C5	C6	H16	111.537
C5	C6	H17	111.229	C5	C6	H18	111.212
C6	C5	H14	110.059	C6	C5	H15	109.804
H7	C1	H8	107.704	H7	C1	H9	107.802
H8	C1	H9	106.121	H12	C4	H13	105.947
H14	C5	H16	94.073	H16	C6	H17	107.674
H16	C6	H18	107.633	H17	C6	H18	107.355

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.468
2	C	-0.042
3	C	-0.045
4	C	-0.249
5	C	-0.178
6	C	-0.412
7	H	0.132
8	H	0.137
9	H	0.137
10	H	0.089
11	H	0.085
12	H	0.106
13	H	0.113
14	H	0.113
15	H	0.107
16	H	0.123
17	H	0.124
18	H	0.125

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

	x	y	z	Total
	-0.047	0.202	-0.024	0.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.403	0.805	-0.529
y	0.805	-38.796	-0.003
z	-0.529	-0.003	-40.361

Traceless
	x	y	z
x	1.176	0.805	-0.529
y	0.805	0.586	-0.003
z	-0.529	-0.003	-1.762

Polar
3z²-r²	-3.525
x²-y²	0.393
xy	0.805
xz	-0.529
yz	-0.003

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

	x	y	z
x	13.607	0.619	-0.624
y	0.619	9.518	0.043
z	-0.624	0.043	7.885

<r²> (average value of r²) Å²

<r²>	264.403
(<r²>)^1/2	16.260

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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