CCCBDB calculation results Page

using model chemistry: HF/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at HF/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-231.406497
Energy at 298.15K	-231.418787
HF Energy	-231.406497
Nuclear repulsion energy	226.143179

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3064	3.49
2	A	3752	3063	0.82
3	A	3751	3062	2.03
4	A	3725	3042	3.98
5	A	3723	3040	1.11
6	A	3713	3032	0.39
7	A	3705	3025	0.17
8	A	3692	3015	27.55
9	A	3608	2946	5.15
10	A	3595	2936	2.91
11	A	3567	2913	2.63
12	A	3557	2904	2.81
13	A	2111	1724	0.31
14	A	1849	1510	0.51
15	A	1838	1501	1.86
16	A	1832	1496	1.37
17	A	1831	1495	1.33
18	A	1822	1488	2.19
19	A	1817	1484	1.56
20	A	1746	1426	0.51
21	A	1731	1413	7.99
22	A	1704	1391	0.95
23	A	1595	1302	2.96
24	A	1569	1281	2.14
25	A	1551	1266	0.46
26	A	1533	1252	23.98
27	A	1489	1216	2.94
28	A	1383	1129	0.06
29	A	1325	1082	0.34
30	A	1279	1044	0.10
31	A	1275	1041	0.28
32	A	1250	1021	2.52
33	A	1228	1002	5.97
34	A	1216	993	4.80
35	A	1093	892	2.29
36	A	1075	878	1.16
37	A	1035	845	0.28
38	A	920	751	0.53
39	A	863	705	2.72
40	A	601	491	0.15
41	A	433	353	0.51
42	A	351	286	0.31
43	A	314	256	0.55
44	A	252	206	0.00
45	A	194	158	0.29
46	A	155	127	0.07
47	A	94	77	0.01
48	A	75	62	0.06

Unscaled Zero Point Vibrational Energy (zpe) 43282.8 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 35340.4 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/STO-3G

A	B	C
0.49362	0.04002	0.03953

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.192	0.224	-0.161
C2	1.790	-0.360	-0.230
C3	0.759	0.089	0.444
C4	-0.646	-0.495	0.373
C5	-1.681	0.534	-0.149
C6	-3.107	-0.048	-0.204
H7	3.229	1.068	0.520
H8	3.904	-0.525	0.180
H9	3.516	0.560	-1.144
H10	1.674	-1.210	-0.894
H11	0.875	0.940	1.107
H12	-0.952	-0.826	1.366
H13	-0.646	-1.368	-0.275
H14	-1.387	0.866	-1.142
H15	-1.673	1.409	0.499
H16	-3.808	0.695	-0.572
H17	-3.145	-0.908	-0.866
H18	-3.432	-0.364	0.782

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5202	2.5104	3.9412	4.8825	6.3046	1.0854	1.0882	1.0882	2.2125	2.7366	4.5390	4.1569	4.7264	5.0507	7.0278	6.4761	6.7165
C2	1.5202		1.3107	2.5133	3.5848	4.9066	2.1614	2.1597	2.1595	1.0845	2.0768	3.2062	2.6371	3.5252	3.9564	5.7068	5.0064	5.3191
C3	2.5104	1.3107		1.5236	2.5502	3.9225	2.6575	3.2147	3.2165	2.0768	1.0845	2.1479	2.1487	2.7798	2.7682	4.7182	4.2378	4.2293
C4	3.9412	2.5133	1.5236		1.5490	2.5664	4.1809	4.5544	4.5544	2.7387	2.2157	1.0904	1.0878	2.1670	2.1664	3.5079	2.8200	2.8186
C5	4.8825	3.5848	2.5502	1.5490		1.5411	4.9835	5.6936	5.2917	3.8535	2.8760	2.1618	2.1688	1.0885	1.0885	2.1750	2.1772	2.1771
C6	6.3046	4.9066	3.9225	2.5664	1.5411		6.4737	7.0373	6.7171	4.9679	4.3067	2.7776	2.7931	2.1620	2.1615	1.0861	1.0860	1.0860
H7	1.0854	2.1614	2.6575	4.1809	4.9835	6.4737		1.7631	1.7631	3.0990	2.4294	4.6666	4.6459	4.9098	4.9138	7.1307	6.8160	6.8181
H8	1.0882	2.1597	3.2147	4.5544	5.6936	7.0373	1.7631		1.7554	2.5680	3.4897	5.0072	4.6501	5.6280	5.9114	7.8440	7.1369	7.3623
H9	1.0882	2.1595	3.2165	4.5544	5.2917	6.7171	1.7631	1.7554		2.5671	3.4910	5.3089	4.6694	4.9126	5.5092	7.3480	6.8275	7.2695
H10	2.2125	1.0845	2.0768	2.7387	3.8535	4.9679	3.0990	2.5680	2.5671		3.0431	3.4855	2.4067	3.7066	4.4722	5.8126	4.8290	5.4402
H11	2.7366	2.0768	1.0845	2.2157	2.8760	4.3067	2.4294	3.4897	3.4910	3.0431		2.5533	3.0903	3.1904	2.6613	4.9806	4.8446	4.5116
H12	4.5390	3.2062	2.1479	1.0904	2.1618	2.7776	4.6666	5.0072	5.3089	3.4855	2.5533		1.7552	3.0567	2.5031	3.7720	3.1308	2.5896
H13	4.1569	2.6371	2.1487	1.0878	2.1688	2.7931	4.6459	4.6501	4.6694	2.4067	3.0903	1.7552		2.5085	3.0604	3.7872	2.6089	3.1442
H14	4.7264	3.5252	2.7798	2.1670	1.0885	2.1620	4.9098	5.6280	4.9126	3.7066	3.1904	3.0567	2.5085		1.7523	2.4935	2.5136	3.0662
H15	5.0507	3.9564	2.7682	2.1664	1.0885	2.1615	4.9138	5.9114	5.5092	4.4722	2.6613	2.5031	3.0604	1.7523		2.4925	3.0660	2.5135
H16	7.0278	5.7068	4.7182	3.5079	2.1750	1.0861	7.1307	7.8440	7.3480	5.8126	4.9806	3.7720	3.7872	2.4935	2.4925		1.7600	1.7601
H17	6.4761	5.0064	4.2378	2.8200	2.1772	1.0860	6.8160	7.1369	6.8275	4.8290	4.8446	3.1308	2.6089	2.5136	3.0660	1.7600		1.7594
H18	6.7165	5.3191	4.2293	2.8186	2.1771	1.0860	6.8181	7.3623	7.2695	5.4402	4.5116	2.5896	3.1442	3.0662	2.5135	1.7601	1.7594

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	124.778	C1	C2	H10	115.278
C2	C1	H7	110.999	C2	C1	H8	110.695
C2	C1	H9	110.678	C2	C3	C4	124.765
C2	C3	H11	119.943	C3	C2	H10	119.944
C3	C4	C5	112.190	C3	C4	H12	109.386
C3	C4	H13	109.600	C4	C3	H11	115.291
C4	C5	C6	112.301	C4	C5	H14	109.249
C4	C5	H15	109.200	C5	C4	H12	108.736
C5	C4	H13	109.430	C5	C6	H16	110.565
C5	C6	H17	110.743	C5	C6	H18	110.738
C6	C5	H14	109.396	C6	C5	H15	109.358
H7	C1	H8	108.417	H7	C1	H9	108.415
H8	C1	H9	107.524	H12	C4	H13	107.376
H14	C5	H15	107.204	H16	C6	H17	108.248
H16	C6	H18	108.256	H17	C6	H18	108.196

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.184
2	C	-0.060
3	C	-0.063
4	C	-0.104
5	C	-0.093
6	C	-0.178
7	H	0.063
8	H	0.064
9	H	0.064
10	H	0.052
11	H	0.051
12	H	0.056
13	H	0.055
14	H	0.054
15	H	0.052
16	H	0.058
17	H	0.057
18	H	0.057

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

	x	y	z	Total
	-0.022	0.024	-0.020	0.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.417	-0.003	-0.396
y	-0.003	-37.583	0.659
z	-0.396	0.659	-37.533

Traceless
	x	y	z
x	0.141	-0.003	-0.396
y	-0.003	-0.109	0.659
z	-0.396	0.659	-0.032

Polar
3z²-r²	-0.065
x²-y²	0.167
xy	-0.003
xz	-0.396
yz	0.659

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

	x	y	z
x	7.012	-0.268	-0.872
y	-0.268	4.137	0.630
z	-0.872	0.630	4.182

<r²> (average value of r²) Å²

<r²>	295.242
(<r²>)^1/2	17.183

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

using model chemistry: HF/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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