CCCBDB calculation results Page

using model chemistry: HF/6-31+G**

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/6-31+G**

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

Geometric Data calculated at HF/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-234.202987
Energy at 298.15K	-234.215578
HF Energy	-234.202987
Nuclear repulsion energy	226.924706

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	2979	57.88
2	A	3283	2969	18.12
3	A	3248	2937	16.72
4	A	3237	2927	78.70
5	A	3236	2926	87.36
6	A	3218	2909	33.78
7	A	3211	2903	13.21
8	A	3192	2886	9.26
9	A	3173	2869	12.48
10	A	3169	2866	55.21
11	A	3168	2865	77.80
12	A	3157	2854	22.58
13	A	1889	1708	0.37
14	A	1630	1474	6.05
15	A	1619	1464	4.69
16	A	1616	1461	9.50
17	A	1614	1460	1.97
18	A	1607	1453	1.24
19	A	1602	1449	6.51
20	A	1547	1399	3.08
21	A	1545	1397	1.54
22	A	1523	1377	0.16
23	A	1463	1323	0.42
24	A	1449	1310	0.65
25	A	1426	1290	0.28
26	A	1406	1271	7.61
27	A	1358	1228	0.36
28	A	1274	1152	0.08
29	A	1208	1093	0.68
30	A	1173	1061	4.42
31	A	1160	1049	0.38
32	A	1131	1023	9.98
33	A	1101	996	32.79
34	A	1094	989	16.08
35	A	993	898	2.92
36	A	970	877	1.36
37	A	941	851	0.45
38	A	857	775	0.20
39	A	796	720	1.23
40	A	571	516	0.13
41	A	413	373	1.52
42	A	334	302	0.84
43	A	306	277	1.76
44	A	262	237	0.03
45	A	221	200	0.74
46	A	156	141	0.36
47	A	99	90	0.12
48	A	85	77	0.24

Unscaled Zero Point Vibrational Energy (zpe) 38511.3 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 34822.0 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 HF/6-31+G**

A	B	C
0.50648	0.04018	0.03967

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

Geometric Data calculated at HF/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.185	0.218	-0.154
C2	1.799	-0.362	-0.221
C3	0.745	0.099	0.432
C4	-0.644	-0.478	0.363
C5	-1.681	0.521	-0.165
C6	-3.098	-0.051	-0.187
H7	3.221	1.083	0.501
H8	3.896	-0.516	0.216
H9	3.525	0.525	-1.140
H10	1.680	-1.227	-0.858
H11	0.865	0.965	1.069
H12	-0.945	-0.800	1.360
H13	-0.640	-1.366	-0.263
H14	-1.396	0.832	-1.167
H15	-1.663	1.417	0.452
H16	-3.809	0.676	-0.566
H17	-3.155	-0.932	-0.822
H18	-3.420	-0.341	0.810

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5035	2.5118	3.9254	4.8749	6.2881	1.0848	1.0872	1.0872	2.2023	2.7261	4.5150	4.1414	4.7308	5.0306	7.0208	6.4777	6.6978
C2	1.5035		1.3231	2.5147	3.5910	4.9069	2.1515	2.1469	2.1473	1.0809	2.0730	3.1974	2.6383	3.5396	3.9509	5.7143	5.0231	5.3199
C3	2.5118	1.3231		1.5053	2.5335	3.8950	2.6650	3.2175	3.2221	2.0727	1.0818	2.1276	2.1328	2.7704	2.7455	4.6978	4.2243	4.2050
C4	3.9254	2.5147	1.5053		1.5336	2.5507	4.1700	4.5420	4.5439	2.7299	2.2037	1.0898	1.0875	2.1501	2.1538	3.4951	2.8140	2.8150
C5	4.8749	3.5910	2.5335	1.5336		1.5281	4.9785	5.6850	5.2967	3.8510	2.8639	2.1472	2.1576	1.0875	1.0885	2.1713	2.1714	2.1718
C6	6.2881	4.9069	3.8950	2.5507	1.5281		6.4561	7.0203	6.7159	4.9654	4.2796	2.7543	2.7884	2.1535	2.1503	1.0861	1.0869	1.0869
H7	1.0848	2.1515	2.6650	4.1700	4.9785	6.4561		1.7588	1.7590	3.0914	2.4260	4.6519	4.6355	4.9147	4.8958	7.1220	6.8161	6.7987
H8	1.0872	2.1469	3.2175	4.5420	5.6850	7.0203	1.7588		1.7490	2.5629	3.4793	4.9825	4.6395	5.6326	5.8904	7.8357	7.1388	7.3417
H9	1.0872	2.1473	3.2221	4.5439	5.2967	6.7159	1.7590	1.7490		2.5608	3.4852	5.2907	4.6580	4.9305	5.5001	7.3584	6.8448	7.2654
H10	2.2023	1.0809	2.0727	2.7299	3.8510	4.9654	3.0914	2.5629	2.5608		3.0301	3.4629	2.3987	3.7140	4.4594	5.8169	4.8440	5.4378
H11	2.7261	2.0730	1.0818	2.2037	2.8639	4.2796	2.4260	3.4793	3.4852	3.0301		2.5453	3.0783	3.1823	2.6416	4.9605	4.8308	4.4873
H12	4.5150	3.1974	2.1276	1.0898	2.1472	2.7543	4.6519	4.9825	5.2907	3.4629	2.5453		1.7460	3.0416	2.5013	3.7538	3.1083	2.5761
H13	4.1414	2.6383	2.1328	1.0875	2.1576	2.7884	4.6355	4.6395	4.6580	2.3987	3.0783	1.7460		2.4942	3.0510	3.7826	2.6128	3.1510
H14	4.7308	3.5396	2.7704	2.1501	1.0875	2.1535	4.9147	5.6326	4.9305	3.7140	3.1823	3.0416	2.4942		1.7424	2.4921	2.5152	3.0629
H15	5.0306	3.9509	2.7455	2.1538	1.0885	2.1503	4.8958	5.8904	5.5001	4.4594	2.6416	2.5013	3.0510	1.7424		2.4882	3.0607	2.5114
H16	7.0208	5.7143	4.6978	3.4951	2.1713	1.0861	7.1220	7.8357	7.3584	5.8169	4.9605	3.7538	3.7826	2.4921	2.4882		1.7547	1.7551
H17	6.4777	5.0231	4.2243	2.8140	2.1714	1.0869	6.8161	7.1388	6.8448	4.8440	4.8308	3.1083	2.6128	2.5152	3.0607	1.7547		1.7552
H18	6.6978	5.3199	4.2050	2.8150	2.1718	1.0869	6.7987	7.3417	7.2654	5.4378	4.4873	2.5761	3.1510	3.0629	2.5114	1.7551	1.7552

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	125.286	C1	C2	H10	115.928
C2	C1	H7	111.427	C2	C1	H8	110.907
C2	C1	H9	110.942	C2	C3	C4	125.398
C2	C3	H11	118.747	C3	C2	H10	118.785
C3	C4	C5	112.961	C3	C4	H12	109.092
C3	C4	H13	109.638	C4	C3	H11	115.854
C4	C5	C6	112.844	C4	C5	H14	109.046
C4	C5	H15	109.273	C5	C4	H12	108.689
C5	C4	H13	109.631	C5	C6	H16	111.197
C5	C6	H17	111.156	C5	C6	H18	111.184
C6	C5	H14	109.694	C6	C5	H15	109.379
H7	C1	H8	108.142	H7	C1	H9	108.159
H8	C1	H9	107.101	H12	C4	H13	106.626
H14	C5	H15	106.400	H16	C6	H17	107.709
H16	C6	H18	107.739	H17	C6	H18	107.684

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.530
2	C	-0.088
3	C	-0.036
4	C	-0.232
5	C	-0.207
6	C	-0.451
7	H	0.132
8	H	0.134
9	H	0.134
10	H	0.136
11	H	0.131
12	H	0.128
13	H	0.121
14	H	0.130
15	H	0.120
16	H	0.130
17	H	0.124
18	H	0.124

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

	x	y	z	Total
	-0.001	0.034	-0.051	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.985	-0.106	-0.724
y	-0.106	-40.594	1.500
z	-0.724	1.500	-40.733

Traceless
	x	y	z
x	0.678	-0.106	-0.724
y	-0.106	-0.235	1.500
z	-0.724	1.500	-0.443

Polar
3z²-r²	-0.886
x²-y²	0.608
xy	-0.106
xz	-0.724
yz	1.500

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

	x	y	z
x	13.317	-0.432	-0.945
y	-0.432	8.843	0.383
z	-0.945	0.383	8.829

<r²> (average value of r²) Å²

<r²>	295.875
(<r²>)^1/2	17.201

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

using model chemistry: HF/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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