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 (CS)

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	-39.792380
Energy at 298.15K	-39.804929
HF Energy	-39.792380
Nuclear repulsion energy	126.866549

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	3328	3000	77.70
2	A	3320	2993	60.79
3	A	3288	2964	19.07
4	A	3282	2958	201.77
5	A	3275	2952	111.02
6	A	3260	2939	71.57
7	A	3256	2935	8.42
8	A	3237	2918	4.83
9	A	3209	2893	28.62
10	A	3198	2883	68.07
11	A	3196	2881	146.36
12	A	3191	2877	35.62
13	A	1875	1690	0.31
14	A	1645	1483	10.40
15	A	1635	1473	1.70
16	A	1634	1473	18.08
17	A	1632	1471	0.84
18	A	1629	1469	1.72
19	A	1621	1461	10.59
20	A	1567	1413	3.19
21	A	1557	1403	3.35
22	A	1527	1377	0.56
23	A	1474	1329	0.26
24	A	1463	1319	0.41
25	A	1432	1291	0.98
26	A	1423	1283	2.83
27	A	1365	1230	0.01
28	A	1288	1161	0.05
29	A	1219	1099	0.93
30	A	1195	1078	4.04
31	A	1179	1063	0.24
32	A	1150	1036	15.08
33	A	1131	1019	53.86
34	A	1109	1000	2.63
35	A	1007	908	3.25
36	A	984	887	1.77
37	A	951	857	0.98
38	A	880	793	0.90
39	A	805	726	2.44
40	A	570	514	0.19
41	A	411	370	1.95
42	A	331	298	0.80
43	A	304	274	2.02
44	A	249	224	0.03
45	A	212	191	0.84
46	A	153	138	0.57
47	A	93	84	0.06
48	A	79	72	0.32

Unscaled Zero Point Vibrational Energy (zpe) 38908.8 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 35072.4 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/CEP-31G

A	B	C
0.49216	0.03943	0.03896

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	3.216	0.225	-0.155
C2	1.817	-0.365	-0.238
C3	0.748	0.089	0.454
C4	-0.654	-0.490	0.366
C5	-1.693	0.532	-0.166
C6	-3.125	-0.047	-0.192
H7	3.249	1.068	0.533
H8	3.935	-0.523	0.189
H9	3.553	0.571	-1.134
H10	1.690	-1.210	-0.904
H11	0.876	0.937	1.118
H12	-0.971	-0.825	1.358
H13	-0.648	-1.372	-0.276
H14	-1.402	0.845	-1.170
H15	-1.671	1.427	0.460
H16	-3.840	0.684	-0.572
H17	-3.178	-0.930	-0.831
H18	-3.447	-0.340	0.809

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5204	2.5451	3.9700	4.9181	6.3473	1.0891	1.0921	1.0921	2.2244	2.7574	4.5734	4.1829	4.7686	5.0697	7.0834	6.5328	6.7557
C2	1.5204		1.3514	2.5470	3.6229	4.9527	2.1678	2.1660	2.1661	1.0835	2.1018	3.2446	2.6634	3.5627	3.9824	5.7632	5.0620	5.3667
C3	2.5451	1.3514		1.5204	2.5571	3.9297	2.6867	3.2552	3.2585	2.1019	1.0841	2.1465	2.1494	2.7988	2.7644	4.7395	4.2557	4.2320
C4	3.9700	2.5470	1.5204		1.5509	2.5718	4.2065	4.5925	4.5908	2.7614	2.2234	1.0934	1.0908	2.1683	2.1720	3.5226	2.8279	2.8312
C5	4.9181	3.6229	2.5571	1.5509		1.5455	5.0198	5.7361	5.3339	3.8752	2.8999	2.1640	2.1738	1.0914	1.0925	2.1910	2.1880	2.1884
C6	6.3473	4.9527	3.9297	2.5718	1.5455		6.5120	7.0863	6.7724	5.0045	4.3236	2.7658	2.8103	2.1733	2.1710	1.0906	1.0918	1.0919
H7	1.0891	2.1678	2.6867	4.2065	5.0198	6.5120		1.7659	1.7662	3.1123	2.4478	4.6979	4.6691	4.9582	4.9335	7.1854	6.8680	6.8480
H8	1.0921	2.1660	3.2552	4.5925	5.7361	7.0863	1.7659		1.7585	2.5896	3.5141	5.0516	4.6842	5.6740	5.9408	7.9046	7.1972	7.4095
H9	1.0921	2.1661	3.2585	4.5908	5.3339	6.7724	1.7662	1.7585		2.5874	3.5172	5.3495	4.7073	4.9621	5.5276	7.4151	6.9030	7.3211
H10	2.2244	1.0835	2.1019	2.7614	3.8752	5.0045	3.1123	2.5896	2.5874		3.0592	3.5130	2.4263	3.7216	4.4838	5.8547	4.8766	5.4839
H11	2.7574	2.1018	1.0841	2.2234	2.8999	4.3236	2.4478	3.5141	3.5172	3.0592		2.5633	3.0980	3.2298	2.6755	5.0161	4.8705	4.5179
H12	4.5734	3.2446	2.1465	1.0934	2.1640	2.7658	4.6979	5.0516	5.3495	3.5130	2.5633		1.7532	3.0602	2.5234	3.7729	3.1107	2.5818
H13	4.1829	2.6634	2.1494	1.0908	2.1738	2.8103	4.6691	4.6842	4.7073	2.4263	3.0980	1.7532		2.5060	3.0692	3.8080	2.6272	3.1737
H14	4.7686	3.5627	2.7988	2.1683	1.0914	2.1733	4.9582	5.6740	4.9621	3.7216	3.2298	3.0602	2.5060		1.7513	2.5159	2.5343	3.0832
H15	5.0697	3.9824	2.7644	2.1720	1.0925	2.1710	4.9335	5.9408	5.5276	4.4838	2.6755	2.5234	3.0692	1.7513		2.5146	3.0816	2.5301
H16	7.0834	5.7632	4.7395	3.5226	2.1910	1.0906	7.1854	7.9046	7.4151	5.8547	5.0161	3.7729	3.8080	2.5159	2.5146		1.7640	1.7644
H17	6.5328	5.0620	4.2557	2.8279	2.1880	1.0918	6.8680	7.1972	6.9030	4.8766	4.8705	3.1107	2.6272	2.5343	3.0816	1.7640		1.7640
H18	6.7557	5.3667	4.2320	2.8312	2.1884	1.0919	6.8480	7.4095	7.3211	5.4839	4.5179	2.5818	3.1737	3.0832	2.5301	1.7644	1.7640

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	124.704	C1	C2	H10	116.348
C2	C1	H7	111.275	C2	C1	H8	110.953
C2	C1	H9	110.959	C2	C3	C4	124.869
C2	C3	H11	118.897	C3	C2	H10	118.947
C3	C4	C5	112.730	C3	C4	H12	109.325
C3	C4	H13	109.706	C4	C3	H11	116.229
C4	C5	C6	112.317	C4	C5	H14	109.053
C4	C5	H15	109.279	C5	C4	H12	108.609
C5	C4	H13	109.515	C5	C6	H16	111.263
C5	C6	H17	110.957	C5	C6	H18	110.980
C6	C5	H14	109.818	C6	C5	H15	109.575
H7	C1	H8	108.115	H7	C1	H9	108.140
H8	C1	H9	107.244	H12	C4	H13	106.773
H14	C5	H15	106.634	H16	C6	H17	107.853
H16	C6	H18	107.878	H17	C6	H18	107.758

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.396
2	C	-0.195
3	C	-0.183
4	C	-0.250
5	C	-0.122
6	C	-0.299
7	H	0.131
8	H	0.107
9	H	0.106
10	H	0.239
11	H	0.234
12	H	0.072
13	H	0.103
14	H	0.080
15	H	0.073
16	H	0.128
17	H	0.087
18	H	0.085

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

	x	y	z	Total
	0.003	0.039	-0.066	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.636	-0.051	-0.875
y	-0.051	-40.310	1.614
z	-0.875	1.614	-40.165

Traceless
	x	y	z
x	0.602	-0.051	-0.875
y	-0.051	-0.409	1.614
z	-0.875	1.614	-0.193

Polar
3z²-r²	-0.385
x²-y²	0.674
xy	-0.051
xz	-0.875
yz	1.614

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

	x	y	z
x	12.623	-0.436	-1.146
y	-0.436	7.655	0.563
z	-1.146	0.563	7.765

<r²> (average value of r²) Å²

<r²>	243.691
(<r²>)^1/2	15.611

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

using model chemistry: HF/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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