CCCBDB calculation results Page

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

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 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HF/6-31G**

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-234.199042
Energy at 298.15K	-234.211621
HF Energy	-234.199042
Nuclear repulsion energy	227.101063

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	2975	55.19
2	A	3286	2966	23.15
3	A	3253	2936	15.68
4	A	3245	2929	61.06
5	A	3243	2927	96.36
6	A	3221	2907	41.50
7	A	3216	2903	17.06
8	A	3198	2886	8.27
9	A	3177	2868	15.68
10	A	3174	2864	67.67
11	A	3171	2862	53.26
12	A	3159	2851	28.97
13	A	1910	1724	0.48
14	A	1637	1478	3.46
15	A	1627	1468	4.18
16	A	1622	1464	5.37
17	A	1621	1463	2.48
18	A	1613	1456	1.22
19	A	1608	1452	5.16
20	A	1552	1401	3.25
21	A	1551	1400	0.84
22	A	1528	1380	0.32
23	A	1466	1323	0.45
24	A	1453	1312	0.73
25	A	1431	1292	0.33
26	A	1409	1271	9.52
27	A	1362	1230	0.42
28	A	1276	1152	0.05
29	A	1211	1093	0.46
30	A	1176	1061	2.47
31	A	1162	1049	0.18
32	A	1133	1023	10.31
33	A	1110	1002	25.99
34	A	1098	991	2.91
35	A	995	898	2.66
36	A	971	877	1.55
37	A	942	851	0.46
38	A	857	773	0.32
39	A	797	719	1.45
40	A	572	516	0.13
41	A	413	373	1.14
42	A	333	301	0.66
43	A	307	277	1.29
44	A	262	236	0.03
45	A	217	196	0.51
46	A	155	140	0.26
47	A	99	89	0.04
48	A	83	75	0.14

Unscaled Zero Point Vibrational Energy (zpe) 38597.8 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 34838.3 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 HF/6-31G**

A	B	C
0.50404	0.04030	0.03980

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.179	0.220	-0.156
C2	1.794	-0.359	-0.225
C3	0.746	0.092	0.438
C4	-0.643	-0.482	0.365
C5	-1.677	0.522	-0.158
C6	-3.094	-0.048	-0.193
H7	3.220	1.073	0.513
H8	3.894	-0.520	0.196
H9	3.516	0.545	-1.137
H10	1.672	-1.213	-0.876
H11	0.868	0.948	1.088
H12	-0.947	-0.813	1.358
H13	-0.641	-1.366	-0.268
H14	-1.385	0.844	-1.155
H15	-1.661	1.413	0.467
H16	-3.802	0.684	-0.569
H17	-3.149	-0.922	-0.836
H18	-3.421	-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	2.5076	3.9205	4.8651	6.2783	1.0846	1.0873	1.0873	2.2008	2.7230	4.5149	4.1374	4.7136	5.0231	7.0087	6.4659	6.6927
C2	1.5026		1.3196	2.5104	3.5815	4.8976	2.1512	2.1475	2.1475	1.0807	2.0707	3.1982	2.6353	3.5238	3.9437	5.7029	5.0123	5.3147
C3	2.5076	1.3196		1.5047	2.5319	3.8936	2.6622	3.2156	3.2182	2.0702	1.0815	2.1291	2.1326	2.7648	2.7455	4.6958	4.2216	4.2056
C4	3.9205	2.5104	1.5047		1.5337	2.5508	4.1667	4.5397	4.5393	2.7260	2.2025	1.0899	1.0873	2.1494	2.1538	3.4948	2.8136	2.8151
C5	4.8651	3.5815	2.5319	1.5337		1.5276	4.9731	5.6781	5.2840	3.8392	2.8656	2.1479	2.1567	1.0873	1.0883	2.1707	2.1709	2.1712
C6	6.2783	4.8976	3.8936	2.5508	1.5276		6.4510	7.0139	6.7025	4.9530	4.2812	2.7564	2.7856	2.1537	2.1502	1.0857	1.0866	1.0867
H7	1.0846	2.1512	2.6622	4.1667	4.9731	6.4510		1.7581	1.7583	3.0904	2.4239	4.6512	4.6329	4.9035	4.8926	7.1157	6.8090	6.7970
H8	1.0873	2.1475	3.2156	4.5397	5.6781	7.0139	1.7581		1.7478	2.5622	3.4787	4.9870	4.6359	5.6169	5.8872	7.8268	7.1290	7.3414
H9	1.0873	2.1475	3.2182	4.5393	5.2840	6.7025	1.7583	1.7478		2.5609	3.4817	5.2903	4.6563	4.9099	5.4882	7.3412	6.8306	7.2568
H10	2.2008	1.0807	2.0702	2.7260	3.8392	4.9530	3.0904	2.5622	2.5609		3.0282	3.4654	2.3958	3.6949	4.4502	5.8015	4.8296	5.4305
H11	2.7230	2.0707	1.0815	2.2025	2.8656	4.2812	2.4239	3.4787	3.4817	3.0282		2.5434	3.0774	3.1813	2.6453	4.9627	4.8308	4.4899
H12	4.5149	3.1982	2.1291	1.0899	2.1479	2.7564	4.6512	4.9870	5.2903	3.4654	2.5434		1.7451	3.0416	2.5015	3.7554	3.1103	2.5786
H13	4.1374	2.6353	2.1326	1.0873	2.1567	2.7856	4.6329	4.6359	4.6563	2.3958	3.0774	1.7451		2.4945	3.0503	3.7799	2.6097	3.1476
H14	4.7136	3.5238	2.7648	2.1494	1.0873	2.1537	4.9035	5.6169	4.9099	3.6949	3.1813	3.0416	2.4945		1.7412	2.4923	2.5157	3.0627
H15	5.0231	3.9437	2.7455	2.1538	1.0883	2.1502	4.8926	5.8872	5.4882	4.4502	2.6453	2.5015	3.0503	1.7412		2.4882	3.0604	2.5115
H16	7.0087	5.7029	4.6958	3.4948	2.1707	1.0857	7.1157	7.8268	7.3412	5.8015	4.9627	3.7554	3.7799	2.4923	2.4882		1.7542	1.7546
H17	6.4659	5.0123	4.2216	2.8136	2.1709	1.0866	6.8090	7.1290	6.8306	4.8296	4.8308	3.1103	2.6097	2.5157	3.0604	1.7542		1.7544
H18	6.6927	5.3147	4.2056	2.8151	2.1712	1.0867	6.7970	7.3414	7.2568	5.4305	4.4899	2.5786	3.1476	3.0627	2.5115	1.7546	1.7544

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	125.253	C1	C2	H10	115.889
C2	C1	H7	111.478	C2	C1	H8	111.011
C2	C1	H9	111.014	C2	C3	C4	125.335
C2	C3	H11	118.846	C3	C2	H10	118.858
C3	C4	C5	112.874	C3	C4	H12	109.239
C3	C4	H13	109.673	C4	C3	H11	115.817
C4	C5	C6	112.868	C4	C5	H14	108.993
C4	C5	H15	109.278	C5	C4	H12	108.730
C5	C4	H13	109.570	C5	C6	H16	111.211
C5	C6	H17	111.164	C5	C6	H18	111.183
C6	C5	H14	109.751	C6	C5	H15	109.418
H7	C1	H8	108.088	H7	C1	H9	108.101
H8	C1	H9	106.971	H12	C4	H13	106.552
H14	C5	H15	106.321	H16	C6	H17	107.713
H16	C6	H18	107.741	H17	C6	H18	107.655

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.354
2	C	-0.127
3	C	-0.115
4	C	-0.234
5	C	-0.213
6	C	-0.335
7	H	0.118
8	H	0.120
9	H	0.120
10	H	0.118
11	H	0.117
12	H	0.115
13	H	0.114
14	H	0.115
15	H	0.107
16	H	0.113
17	H	0.110
18	H	0.110

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

	x	y	z	Total
	0.022	0.034	-0.044	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.611	-0.053	-0.651
y	-0.053	-40.061	1.318
z	-0.651	1.318	-40.119

Traceless
	x	y	z
x	0.479	-0.053	-0.651
y	-0.053	-0.196	1.318
z	-0.651	1.318	-0.283

Polar
3z²-r²	-0.566
x²-y²	0.450
xy	-0.053
xz	-0.651
yz	1.318

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

	x	y	z
x	12.496	-0.338	-1.054
y	-0.338	7.983	0.714
z	-1.054	0.714	7.940

<r²> (average value of r²) Å²

<r²>	294.861
(<r²>)^1/2	17.172

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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