CCCBDB calculation results Page

using model chemistry: HF/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 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HF/6-311G*

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

Geometric Data calculated at HF/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-234.221524
Energy at 298.15K	-234.234109
HF Energy	-234.221524
Nuclear repulsion energy	227.146947

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	2972	75.67
2	A	3275	2962	23.00
3	A	3243	2933	16.74
4	A	3232	2923	115.63
5	A	3231	2923	87.33
6	A	3212	2905	47.26
7	A	3207	2900	10.37
8	A	3189	2884	14.63
9	A	3173	2870	12.27
10	A	3170	2867	64.16
11	A	3168	2865	77.37
12	A	3157	2855	27.37
13	A	1893	1712	0.59
14	A	1641	1484	6.43
15	A	1632	1476	5.20
16	A	1628	1473	10.05
17	A	1625	1470	0.51
18	A	1616	1462	1.13
19	A	1615	1460	7.22
20	A	1552	1404	3.35
21	A	1551	1403	1.23
22	A	1529	1383	0.25
23	A	1469	1329	0.54
24	A	1456	1317	0.59
25	A	1435	1298	0.24
26	A	1412	1277	7.77
27	A	1365	1234	0.39
28	A	1276	1154	0.08
29	A	1211	1095	0.48
30	A	1176	1064	2.92
31	A	1160	1049	0.20
32	A	1132	1024	9.61
33	A	1104	998	32.24
34	A	1095	990	6.90
35	A	994	899	2.66
36	A	970	877	1.46
37	A	941	851	0.48
38	A	853	772	0.25
39	A	795	719	1.48
40	A	571	516	0.15
41	A	413	373	1.33
42	A	333	301	0.75
43	A	306	277	1.58
44	A	263	237	0.03
45	A	215	195	0.51
46	A	155	140	0.34
47	A	99	89	0.05
48	A	84	76	0.17

Unscaled Zero Point Vibrational Energy (zpe) 38553.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 34867.4 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/6-311G*

A	B	C
0.50525	0.04029	0.03979

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.180	0.220	-0.155
C2	1.794	-0.358	-0.225
C3	0.746	0.092	0.436
C4	-0.643	-0.482	0.364
C5	-1.677	0.522	-0.158
C6	-3.093	-0.048	-0.192
H7	3.223	1.073	0.512
H8	3.893	-0.519	0.198
H9	3.518	0.543	-1.136
H10	1.673	-1.213	-0.875
H11	0.867	0.948	1.086
H12	-0.945	-0.814	1.356
H13	-0.641	-1.366	-0.268
H14	-1.387	0.845	-1.154
H15	-1.661	1.413	0.466
H16	-3.803	0.683	-0.567
H17	-3.152	-0.922	-0.835
H18	-3.423	-0.347	0.799

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5026	2.5080	3.9211	4.8661	6.2785	1.0840	1.0866	1.0866	2.2003	2.7233	4.5125	4.1386	4.7160	5.0240	7.0100	6.4691	6.6950
C2	1.5026		1.3189	2.5106	3.5819	4.8974	2.1524	2.1473	2.1474	1.0807	2.0696	3.1954	2.6365	3.5256	3.9438	5.7035	5.0151	5.3167
C3	2.5080	1.3189		1.5045	2.5312	3.8923	2.6656	3.2152	3.2185	2.0691	1.0815	2.1271	2.1322	2.7645	2.7454	4.6952	4.2226	4.2071
C4	3.9211	2.5106	1.5045		1.5327	2.5495	4.1698	4.5395	4.5400	2.7261	2.2018	1.0892	1.0867	2.1488	2.1535	3.4939	2.8144	2.8168
C5	4.8661	3.5819	2.5312	1.5327		1.5267	4.9763	5.6780	5.2861	3.8402	2.8640	2.1478	2.1565	1.0868	1.0879	2.1709	2.1716	2.1719
C6	6.2785	4.8974	3.8923	2.5495	1.5267		6.4533	7.0131	6.7039	4.9537	4.2790	2.7568	2.7849	2.1526	2.1489	1.0852	1.0862	1.0862
H7	1.0840	2.1524	2.6656	4.1698	4.9763	6.4533		1.7560	1.7561	3.0908	2.4277	4.6522	4.6360	4.9070	4.8960	7.1191	6.8138	6.8018
H8	1.0866	2.1473	3.2152	4.5395	5.6780	7.0131	1.7560		1.7463	2.5618	3.4780	4.9833	4.6366	5.6187	5.8868	7.8270	7.1315	7.3427
H9	1.0866	2.1474	3.2185	4.5400	5.2861	6.7039	1.7561	1.7463		2.5603	3.4820	5.2882	4.6579	4.9138	5.4902	7.3441	6.8349	7.2598
H10	2.2003	1.0807	2.0691	2.7261	3.8402	4.9537	3.0908	2.5618	2.5603		3.0269	3.4624	2.3973	3.6980	4.4507	5.8028	4.8335	5.4329
H11	2.7233	2.0696	1.0815	2.2018	2.8640	4.2790	2.4277	3.4780	3.4820	3.0269		2.5418	3.0765	3.1795	2.6444	4.9614	4.8306	4.4905
H12	4.5125	3.1954	2.1271	1.0892	2.1478	2.7568	4.6522	4.9833	5.2882	3.4624	2.5418		1.7423	3.0411	2.5027	3.7561	3.1114	2.5826
H13	4.1386	2.6365	2.1322	1.0867	2.1565	2.7849	4.6360	4.6366	4.6579	2.3973	3.0765	1.7423		2.4959	3.0500	3.7792	2.6115	3.1486
H14	4.7160	3.5256	2.7645	2.1488	1.0868	2.1526	4.9070	5.6187	4.9138	3.6980	3.1795	3.0411	2.4959		1.7388	2.4917	2.5174	3.0625
H15	5.0240	3.9438	2.7454	2.1535	1.0879	2.1489	4.8960	5.8868	5.4902	4.4507	2.6444	2.5027	3.0500	1.7388		2.4880	3.0600	2.5122
H16	7.0100	5.7035	4.6952	3.4939	2.1709	1.0852	7.1191	7.8270	7.3441	5.8028	4.9614	3.7561	3.7792	2.4917	2.4880		1.7518	1.7521
H17	6.4691	5.0151	4.2226	2.8144	2.1716	1.0862	6.8138	7.1315	6.8349	4.8335	4.8306	3.1114	2.6115	2.5174	3.0600	1.7518		1.7524
H18	6.6950	5.3167	4.2071	2.8168	2.1719	1.0862	6.8018	7.3427	7.2598	5.4329	4.4905	2.5826	3.1486	3.0625	2.5122	1.7521	1.7524

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.343	C1	C2	H10	115.846
C2	C1	H7	111.611	C2	C1	H8	111.037
C2	C1	H9	111.050	C2	C3	C4	125.426
C2	C3	H11	118.800	C3	C2	H10	118.811
C3	C4	C5	112.902	C3	C4	H12	109.145
C3	C4	H13	109.692	C4	C3	H11	115.773
C4	C5	C6	112.889	C4	C5	H14	109.045
C4	C5	H15	109.350	C5	C4	H12	108.831
C5	C4	H13	109.656	C5	C6	H16	111.314
C5	C6	H17	111.312	C5	C6	H18	111.335
C6	C5	H14	109.758	C6	C5	H15	109.401
H7	C1	H8	107.997	H7	C1	H9	108.010
H8	C1	H9	106.946	H12	C4	H13	106.402
H14	C5	H15	106.175	H16	C6	H17	107.556
H16	C6	H18	107.584	H17	C6	H18	107.541

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.629
2	C	-0.197
3	C	-0.204
4	C	-0.432
5	C	-0.396
6	C	-0.615
7	H	0.212
8	H	0.213
9	H	0.213
10	H	0.197
11	H	0.197
12	H	0.210
13	H	0.209
14	H	0.207
15	H	0.197
16	H	0.210
17	H	0.204
18	H	0.204

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

	x	y	z	Total
	0.026	0.035	-0.044	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.135	-0.125	-0.714
y	-0.125	-40.474	1.487
z	-0.714	1.487	-40.465

Traceless
	x	y	z
x	0.335	-0.125	-0.714
y	-0.125	-0.174	1.487
z	-0.714	1.487	-0.161

Polar
3z²-r²	-0.322
x²-y²	0.339
xy	-0.125
xz	-0.714
yz	1.487

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

	x	y	z
x	12.974	-0.344	-1.018
y	-0.344	8.379	0.606
z	-1.018	0.606	8.307

<r²> (average value of r²) Å²

<r²>	295.167
(<r²>)^1/2	17.180

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All results from a given calculation for C6H12 ((E)-2-Hexene)

using model chemistry: HF/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)