CCCBDB calculation results Page

using model chemistry: HF/CEP-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 HF/CEP-31G

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

Geometric Data calculated at HF/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-39.789016
Energy at 298.15K	-39.801540
HF Energy	-39.789016
Nuclear repulsion energy	128.974385

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3352	3021	126.93
2	A	3318	2990	40.55
3	A	3308	2982	50.51
4	A	3286	2962	153.47
5	A	3275	2952	116.47
6	A	3270	2947	14.21
7	A	3260	2938	70.38
8	A	3244	2924	6.58
9	A	3211	2894	20.59
10	A	3207	2891	80.55
11	A	3202	2886	86.18
12	A	3192	2877	66.69
13	A	1869	1684	2.58
14	A	1648	1486	11.93
15	A	1638	1477	2.21
16	A	1634	1473	8.52
17	A	1631	1471	1.57
18	A	1628	1467	6.31
19	A	1625	1465	8.02
20	A	1576	1421	4.54
21	A	1557	1404	3.25
22	A	1549	1396	3.68
23	A	1516	1366	0.63
24	A	1436	1294	2.25
25	A	1434	1293	1.17
26	A	1405	1267	0.77
27	A	1366	1231	0.08
28	A	1277	1151	0.21
29	A	1216	1096	1.53
30	A	1183	1066	3.13
31	A	1159	1044	1.09
32	A	1138	1025	2.40
33	A	1124	1013	1.13
34	A	1077	971	4.04
35	A	983	887	3.16
36	A	970	875	10.68
37	A	939	847	7.85
38	A	812	732	8.03
39	A	796	717	49.57
40	A	604	545	7.43
41	A	505	455	1.18
42	A	387	349	0.01
43	A	304	274	0.03
44	A	246	221	0.01
45	A	214	193	0.02
46	A	116	105	0.38
47	A	94	85	0.01
48	A	36	33	0.11

Unscaled Zero Point Vibrational Energy (zpe) 38906.4 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 35070.2 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 HF/CEP-31G

A	B	C
0.27113	0.04930	0.04536

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.472	0.981	-0.050
C2	2.013	-0.467	-0.157
C3	0.784	-0.968	0.117
C4	-0.450	-0.208	0.581
C5	-1.569	-0.191	-0.495
C6	-2.856	0.501	0.009
H7	1.679	1.654	0.265
H8	3.292	1.068	0.665
H9	2.847	1.331	-1.015
H10	2.772	-1.164	-0.491
H11	0.639	-2.032	-0.023
H12	-0.205	0.813	0.863
H13	-0.843	-0.694	1.478
H14	-1.199	0.321	-1.386
H15	-1.796	-1.215	-0.796
H16	-3.628	0.507	-0.761
H17	-3.259	-0.012	0.884
H18	-2.658	1.537	0.292

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5228	2.5833	3.2169	4.2302	5.3490	1.0865	1.0922	1.0922	2.2097	3.5266	2.8328	4.0158	3.9613	4.8573	6.1593	5.8902	5.1708
C2	1.5228		1.3548	2.5841	3.6081	4.9665	2.1886	2.1613	2.1596	1.0828	2.0865	2.7565	3.2983	3.5280	3.9340	5.7564	5.3924	5.1022
C3	2.5833	1.3548		1.5218	2.5523	3.9264	2.7748	3.2770	3.2892	2.0878	1.0833	2.1698	2.1387	2.8020	2.7482	4.7345	4.2242	4.2604
C4	3.2169	2.5841	1.5218		1.5520	2.5722	2.8466	3.9550	3.9727	3.5274	2.2091	1.0879	1.0933	2.1696	2.1730	3.5230	2.8315	2.8286
C5	4.2302	3.6081	2.5523	1.5520		1.5454	3.8119	5.1536	4.6990	4.4483	2.9138	2.1709	2.1616	1.0916	1.0921	2.1907	2.1883	2.1885
C6	5.3490	4.9665	3.9264	2.5722	1.5454		4.6862	6.2087	5.8524	5.8897	4.3168	2.8025	2.7637	2.1728	2.1718	1.0907	1.0920	1.0918
H7	1.0865	2.1886	2.7748	2.8466	3.8119	4.6862		1.7620	1.7618	3.1153	3.8413	2.1482	3.6535	3.5758	4.6303	5.5262	5.2483	4.3388
H8	1.0922	2.1613	3.2770	3.9550	5.1536	6.2087	1.7620		1.7575	2.5670	4.1384	3.5118	4.5679	4.9935	5.7657	7.0881	6.6429	5.9800
H9	1.0922	2.1596	3.2892	3.9727	4.6990	5.8524	1.7618	1.7575		2.5500	4.1430	3.6199	4.8913	4.1863	5.2997	6.5320	6.5332	5.6612
H10	2.2097	1.0828	2.0878	3.5274	4.4483	5.8897	3.1153	2.5670	2.5500		2.3495	3.8212	4.1427	4.3327	4.5785	6.6201	6.2914	6.1144
H11	3.5266	2.0865	1.0833	2.2091	2.9138	4.3168	3.8413	4.1384	4.1430	2.3495		3.0979	2.4984	3.2822	2.6826	5.0205	4.4831	4.8693
H12	2.8328	2.7565	2.1698	1.0879	2.1709	2.8025	2.1482	3.5118	3.6199	3.8212	3.0979		1.7487	2.5075	3.0662	3.8015	3.1636	2.6203
H13	4.0158	3.2983	2.1387	1.0933	2.1616	2.7637	3.6535	4.5679	4.8913	4.1427	2.4984	1.7487		3.0588	2.5203	3.7701	2.5793	3.1107
H14	3.9613	3.5280	2.8020	2.1696	1.0916	2.1728	3.5758	4.9935	4.1863	4.3327	3.2822	2.5075	3.0588		1.7505	2.5152	3.0829	2.5341
H15	4.8573	3.9340	2.7482	2.1730	1.0921	2.1718	4.6303	5.7657	5.2997	4.5785	2.6826	3.0662	2.5203	1.7505		2.5149	2.5315	3.0824
H16	6.1593	5.7564	4.7345	3.5230	2.1907	1.0907	5.5262	7.0881	6.5320	6.6201	5.0205	3.8015	3.7701	2.5152	2.5149		1.7643	1.7639
H17	5.8902	5.3924	4.2242	2.8315	2.1883	1.0920	5.2483	6.6429	6.5332	6.2914	4.4831	3.1636	2.5793	3.0829	2.5315	1.7643		1.7639
H18	5.1708	5.1022	4.2604	2.8286	2.1885	1.0918	4.3388	5.9800	5.6612	6.1144	4.8693	2.6203	3.1107	2.5341	3.0824	1.7639	1.7639

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	127.631	C1	C2	H10	114.957
C2	C1	H7	112.958	C2	C1	H8	110.400
C2	C1	H9	110.268	C2	C3	C4	127.779
C2	C3	H11	117.258	C3	C2	H10	117.412
C3	C4	C5	112.269	C3	C4	H12	111.407
C3	C4	H13	108.626	C4	C3	H11	114.952
C4	C5	C6	112.290	C4	C5	H14	109.067
C4	C5	H15	109.312	C5	C4	H12	109.382
C5	C4	H13	108.354	C5	C6	H16	111.245
C5	C6	H17	110.977	C5	C6	H18	111.004
C6	C5	H14	109.769	C6	C5	H15	109.668
H7	C1	H8	107.947	H7	C1	H9	107.922
H8	C1	H9	107.133	H12	C4	H13	106.593
H14	C5	H16	94.021	H16	C6	H17	107.864
H16	C6	H18	107.847	H17	C6	H18	107.751

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.311
2	C	-0.287
3	C	-0.169
4	C	-0.133
5	C	-0.143
6	C	-0.297
7	H	0.123
8	H	0.107
9	H	0.106
10	H	0.193
11	H	0.187
12	H	0.103
13	H	0.062
14	H	0.076
15	H	0.082
16	H	0.129
17	H	0.085
18	H	0.087

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

	x	y	z	Total
	-0.068	0.228	-0.051	0.243
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.376	1.048	-0.792
y	1.048	-39.334	0.164
z	-0.792	0.164	-41.736

Traceless
	x	y	z
x	1.160	1.048	-0.792
y	1.048	1.222	0.164
z	-0.792	0.164	-2.381

Polar
3z²-r²	-4.762
x²-y²	-0.041
xy	1.048
xz	-0.792
yz	0.164

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

	x	y	z
x	12.202	0.838	-0.678
y	0.838	8.345	-0.050
z	-0.678	-0.050	7.033

<r²> (average value of r²) Å²

<r²>	215.037
(<r²>)^1/2	14.664

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

using model chemistry: HF/CEP-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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