CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-235.706492
Energy at 298.15K	-235.718665
HF Energy	-235.706492
Nuclear repulsion energy	225.911338

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3124	21.70
2	A	3063	3046	7.18
3	A	3042	3026	30.29
4	A	3021	3005	41.37
5	A	3017	3000	59.68
6	A	2984	2968	52.91
7	A	2965	2949	6.34
8	A	2955	2939	44.31
9	A	2952	2936	6.09
10	A	2939	2922	53.12
11	A	2930	2914	0.54
12	A	2914	2898	17.88
13	A	1655	1645	10.91
14	A	1476	1468	1.82
15	A	1463	1455	3.83
16	A	1462	1454	0.67
17	A	1447	1439	0.50
18	A	1440	1432	1.49
19	A	1418	1410	0.60
20	A	1375	1367	0.52
21	A	1346	1339	1.06
22	A	1317	1309	1.29
23	A	1300	1293	0.71
24	A	1291	1284	0.00
25	A	1276	1269	0.45
26	A	1241	1234	10.91
27	A	1213	1206	0.01
28	A	1164	1158	0.23
29	A	1088	1082	1.47
30	A	1025	1019	0.99
31	A	1022	1017	6.41
32	A	1005	1000	5.18
33	A	984	978	0.81
34	A	914	909	1.91
35	A	903	898	27.12
36	A	899	894	0.65
37	A	872	867	0.78
38	A	778	773	0.70
39	A	720	716	2.78
40	A	633	630	6.97
41	A	443	440	1.40
42	A	346	344	0.06
43	A	342	341	0.33
44	A	239	237	0.00
45	A	170	169	0.02
46	A	121	121	0.05
47	A	88	87	0.02
48	A	72	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35234.7 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 35040.9 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 BLYP/6-31G(2df,p)

A	B	C
0.44963	0.04065	0.03990

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.115	-0.166	-0.435
C2	2.056	-0.215	0.384
C3	0.784	0.584	0.228
C4	-0.478	-0.305	0.076
C5	-1.788	0.505	-0.024
C6	-3.041	-0.382	-0.169
H7	3.135	0.494	-1.307
H8	4.004	-0.776	-0.268
H9	2.081	-0.895	1.246
H10	0.648	1.232	1.116
H11	0.871	1.259	-0.641
H12	-0.365	-0.942	-0.819
H13	-0.541	-0.998	0.936
H14	-1.890	1.144	0.872
H15	-1.724	1.196	-0.884
H16	-3.957	0.226	-0.240
H17	-2.985	-1.009	-1.074
H18	-3.155	-1.058	0.695

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3397	2.5368	3.6316	4.9654	6.1656	1.0935	1.0917	2.1034	3.2323	2.6658	3.5853	3.9916	5.3356	5.0468	7.0855	6.1907	6.4327
C2	1.3397		1.5104	2.5540	3.9320	5.1297	2.1281	2.1293	1.0976	2.1483	2.1514	2.7989	2.7673	4.2017	4.2294	6.0615	5.3071	5.2874
C3	2.5368	1.5104		1.5513	2.5855	3.9653	2.8101	3.5306	2.2149	1.1076	1.1041	2.1784	2.1813	2.8065	2.8111	4.7777	4.2941	4.2927
C4	3.6316	2.5540	1.5513		1.5435	2.5762	3.9511	4.5197	2.8751	2.1708	2.1870	1.1048	1.1059	2.1741	2.1746	3.5337	2.8467	2.8485
C5	4.9654	3.9320	2.5855	1.5435		1.5421	5.0881	5.9369	4.3063	2.7860	2.8322	2.1799	2.1764	1.1053	1.1052	2.1978	2.1970	2.1970
C6	6.1656	5.1297	3.9653	2.5762	1.5421		6.3417	7.0570	5.3393	4.2267	4.2691	2.8111	2.8026	2.1767	2.1763	1.1015	1.1026	1.1027
H7	1.0935	2.1281	2.8101	3.9511	5.0881	6.3417		1.8570	3.0912	3.5507	2.4814	3.8144	4.5575	5.5159	4.9284	7.1777	6.3067	6.7812
H8	1.0917	2.1293	3.5306	4.5197	5.9369	7.0570	1.8570		2.4493	4.1490	3.7546	4.4063	4.7063	6.3025	6.0895	8.0241	7.0392	7.2286
H9	2.1034	1.0976	2.2149	2.8751	4.3063	5.3393	3.0912	2.4493		2.5684	3.1086	3.2017	2.6423	4.4797	4.8363	6.3190	5.5735	5.2677
H10	3.2323	2.1483	1.1076	2.1708	2.7860	4.2267	3.5507	4.1490	2.5684		1.7714	3.0819	2.5335	2.5506	3.1028	4.9048	4.7975	4.4587
H11	2.6658	2.1514	1.1041	2.1870	2.8322	4.2691	2.4814	3.7546	3.1086	1.7714		2.5306	3.0944	3.1504	2.6076	4.9542	4.4948	4.8335
H12	3.5853	2.7989	2.1784	1.1048	2.1799	2.8111	3.8144	4.4063	3.2017	3.0819	2.5306		1.7653	3.0884	2.5343	3.8219	2.6337	3.1770
H13	3.9916	2.7673	2.1813	1.1059	2.1764	2.8026	4.5575	4.7063	2.6423	2.5335	3.0944	1.7653		2.5325	3.0867	3.8151	3.1648	2.6261
H14	5.3356	4.2017	2.8065	2.1741	1.1053	2.1767	5.5159	6.3025	4.4797	2.5506	3.1504	3.0884	2.5325		1.7645	2.5208	3.1019	2.5455
H15	5.0468	4.2294	2.8111	2.1746	1.1052	2.1763	4.9284	6.0895	4.8363	3.1028	2.6076	2.5343	3.0867	1.7645		2.5185	2.5471	3.1015
H16	7.0855	6.0615	4.7777	3.5337	2.1978	1.1015	7.1777	8.0241	6.3190	4.9048	4.9542	3.8219	3.8151	2.5208	2.5185		1.7792	1.7793
H17	6.1907	5.3071	4.2941	2.8467	2.1970	1.1026	6.3067	7.0392	5.5735	4.7975	4.4948	2.6337	3.1648	3.1019	2.5471	1.7792		1.7779
H18	6.4327	5.2874	4.2927	2.8485	2.1970	1.1027	6.7812	7.2286	5.2677	4.4587	4.8335	3.1770	2.6261	2.5455	3.1015	1.7793	1.7779

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.662	C1	C2	H9	118.981
C2	C1	H7	121.670	C2	C1	H8	121.946
C2	C3	C4	113.052	C2	C3	H10	109.322
C2	C3	H11	109.766	C3	C2	H9	115.353
C3	C4	C5	113.319	C3	C4	H12	109.037
C3	C4	H13	109.204	C4	C3	H10	108.300
C4	C3	H11	109.742	C4	C5	C6	113.211
C4	C5	H14	109.205	C4	C5	H15	109.256
C5	C4	H12	109.685	C5	C4	H13	109.353
C5	C6	H16	111.388	C5	C6	H17	111.259
C5	C6	H18	111.251	C6	C5	H14	109.503
C6	C5	H15	109.481	H7	C1	H8	116.384
H10	C3	H11	106.432	H12	C4	H13	105.980
H14	C5	H15	105.926	H16	C6	H17	107.648
H16	C6	H18	107.650	H17	C6	H18	107.450

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.287
2	C	0.064
3	C	-0.200
4	C	-0.111
5	C	-0.124
6	C	-0.342
7	H	0.081
8	H	0.089
9	H	0.061
10	H	0.085
11	H	0.079
12	H	0.082
13	H	0.075
14	H	0.077
15	H	0.078
16	H	0.095
17	H	0.100
18	H	0.099

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

	x	y	z	Total
	-0.400	0.069	0.115	0.422
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.065	-0.727	-0.303
y	-0.727	-40.325	-0.912
z	-0.303	-0.912	-39.165

Traceless
	x	y	z
x	-1.320	-0.727	-0.303
y	-0.727	-0.210	-0.912
z	-0.303	-0.912	1.530

Polar
3z²-r²	3.060
x²-y²	-0.740
xy	-0.727
xz	-0.303
yz	-0.912

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

	x	y	z
x	13.442	-0.455	-1.016
y	-0.455	8.423	-0.491
z	-1.016	-0.491	8.880

<r²> (average value of r²) Å²

<r²>	290.601
(<r²>)^1/2	17.047

All results from a given calculation for C₆H₁₂ (hex-1-ene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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All results from a given calculation for C6H12 (hex-1-ene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)