CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-234.235379
Energy at 298.15K	-234.248166
HF Energy	-234.235379
Nuclear repulsion energy	228.591937

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3355	3048	27.16
2	A	3279	2979	6.14
3	A	3265	2966	34.47
4	A	3217	2923	84.53
5	A	3217	2922	118.28
6	A	3200	2907	27.81
7	A	3178	2887	12.50
8	A	3162	2873	14.40
9	A	3155	2867	29.65
10	A	3150	2862	99.29
11	A	3143	2856	4.30
12	A	3142	2854	4.47
13	A	1849	1680	13.81
14	A	1628	1479	6.08
15	A	1617	1469	1.00
16	A	1615	1467	6.43
17	A	1608	1460	0.77
18	A	1605	1458	2.84
19	A	1571	1427	1.94
20	A	1541	1400	1.93
21	A	1530	1390	0.80
22	A	1474	1340	0.23
23	A	1441	1309	0.47
24	A	1425	1295	0.06
25	A	1419	1289	0.33
26	A	1378	1252	5.17
27	A	1349	1226	0.08
28	A	1292	1174	0.30
29	A	1214	1103	2.50
30	A	1140	1036	10.53
31	A	1128	1025	0.23
32	A	1115	1013	3.04
33	A	1087	987	0.46
34	A	1061	964	55.04
35	A	1008	916	2.36
36	A	994	903	0.51
37	A	958	870	0.88
38	A	856	777	0.87
39	A	786	714	1.82
40	A	704	640	11.24
41	A	489	444	1.25
42	A	384	349	0.48
43	A	378	344	0.11
44	A	263	239	0.00
45	A	187	170	0.04
46	A	137	125	0.03
47	A	99	90	0.02
48	A	81	73	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38436.1 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 34919.2 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/6-311G**

A	B	C
0.45631	0.04162	0.04086

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.071	-0.174	-0.437
C2	2.040	-0.207	0.383
C3	0.773	0.587	0.222
C4	-0.471	-0.299	0.092
C5	-1.768	0.500	-0.032
C6	-3.006	-0.384	-0.166
H7	3.079	0.455	-1.313
H8	3.948	-0.773	-0.264
H9	2.083	-0.856	1.246
H10	0.653	1.239	1.087
H11	0.857	1.233	-0.648
H12	-0.357	-0.946	-0.776
H13	-0.536	-0.957	0.958
H14	-1.878	1.145	0.839
H15	-1.702	1.161	-0.895
H16	-3.909	0.213	-0.253
H17	-2.942	-1.017	-1.048
H18	-3.120	-1.033	0.699

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3181	2.5091	3.5838	4.9026	6.0868	1.0778	1.0762	2.0678	3.1886	2.6317	3.5301	3.9459	5.2782	4.9769	6.9929	6.1019	6.3530
C2	1.3181		1.5040	2.5296	3.8952	5.0788	2.0960	2.0927	1.0808	2.1238	2.1299	2.7629	2.7437	4.1694	4.1836	5.9972	5.2456	5.2353
C3	2.5091	1.5040		1.5329	2.5549	3.9210	2.7731	3.4882	2.2019	1.0897	1.0870	2.1497	2.1540	2.7781	2.7747	4.7203	4.2404	4.2436
C4	3.5838	2.5296	1.5329		1.5285	2.5494	3.8917	4.4588	2.8577	2.1490	2.1587	1.0884	1.0895	2.1498	2.1493	3.4926	2.8136	2.8149
C5	4.9026	3.8952	2.5549	1.5285		1.5276	5.0135	5.8608	4.2783	2.7670	2.7942	2.1531	2.1500	1.0887	1.0887	2.1711	2.1707	2.1710
C6	6.0868	5.0788	3.9210	2.5494	1.5276		6.2486	6.9657	5.3026	4.1942	4.2156	2.7757	2.7738	2.1498	2.1493	1.0861	1.0870	1.0871
H7	1.0778	2.0960	2.7731	3.8917	5.0135	6.2486		1.8341	3.0427	3.5012	2.4461	3.7489	4.4963	5.4474	4.8505	7.0715	6.2034	6.6849
H8	1.0762	2.0927	3.4882	4.4588	5.8608	6.9657	1.8341		2.4010	4.0902	3.7049	4.3389	4.6510	6.2318	6.0048	7.9184	6.9383	7.1383
H9	2.0678	1.0808	2.2019	2.8577	4.2783	5.3026	3.0427	2.4010		2.5415	3.0751	3.1706	2.6368	4.4562	4.7932	6.2684	5.5258	5.2351
H10	3.1886	2.1238	1.0897	2.1490	2.7670	4.1942	3.5012	4.0902	2.5415		1.7472	3.0433	2.5006	2.5444	3.0781	4.8634	4.7501	4.4213
H11	2.6317	2.1299	1.0870	2.1587	2.7942	4.2156	2.4461	3.7049	3.0751	1.7472		2.4971	3.0525	3.1143	2.5715	4.8895	4.4329	4.7715
H12	3.5301	2.7629	2.1497	1.0884	2.1531	2.7757	3.7489	4.3389	3.1706	3.0433	2.4971		1.7433	3.0481	2.5018	3.7724	2.5997	3.1334
H13	3.9459	2.7437	2.1540	1.0895	2.1500	2.7738	4.4963	4.6510	2.6368	2.5006	3.0525	1.7433		2.4969	3.0459	3.7700	3.1325	2.5984
H14	5.2782	4.1694	2.7781	2.1498	1.0887	2.1498	5.4474	6.2318	4.4562	2.5444	3.1143	3.0481	2.4969		1.7424	2.4868	3.0602	2.5113
H15	4.9769	4.1836	2.7747	2.1493	1.0887	2.1493	4.8505	6.0048	4.7932	3.0781	2.5715	2.5018	3.0459	1.7424		2.4859	2.5109	3.0601
H16	6.9929	5.9972	4.7203	3.4926	2.1711	1.0861	7.0715	7.9184	6.2684	4.8634	4.8895	3.7724	3.7700	2.4868	2.4859		1.7554	1.7553
H17	6.1019	5.2456	4.2404	2.8136	2.1707	1.0870	6.2034	6.9383	5.5258	4.7501	4.4329	2.5997	3.1325	3.0602	2.5109	1.7554		1.7554
H18	6.3530	5.2353	4.2436	2.8149	2.1710	1.0871	6.6849	7.1383	5.2351	4.4213	4.7715	3.1334	2.5984	2.5113	3.0601	1.7553	1.7554

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	125.388	C1	C2	H9	118.750
C2	C1	H7	121.723	C2	C1	H8	121.534
C2	C3	C4	112.798	C2	C3	H10	108.885
C2	C3	H11	109.528	C3	C2	H9	115.861
C3	C4	C5	113.138	C3	C4	H12	109.003
C3	C4	H13	109.280	C4	C3	H10	108.879
C4	C3	H11	109.791	C4	C5	C6	113.064
C4	C5	H14	109.297	C4	C5	H15	109.262
C5	C4	H12	109.575	C5	C4	H13	109.272
C5	C6	H16	111.210	C5	C6	H17	111.125
C5	C6	H18	111.144	C6	C5	H14	109.360
C6	C5	H15	109.330	H7	C1	H8	116.743
H10	C3	H11	106.774	H12	C4	H13	106.346
H14	C5	H15	106.304	H16	C6	H17	107.758
H16	C6	H18	107.745	H17	C6	H18	107.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.188
2	C	-0.161
3	C	-0.149
4	C	-0.184
5	C	-0.198
6	C	-0.232
7	H	0.095
8	H	0.104
9	H	0.094
10	H	0.102
11	H	0.094
12	H	0.097
13	H	0.087
14	H	0.087
15	H	0.088
16	H	0.091
17	H	0.086
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
	-0.365	0.080	0.109	0.390
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.665	-0.965	-0.534
y	-0.965	-41.283	-1.221
z	-0.534	-1.221	-39.529

Traceless
	x	y	z
x	-1.259	-0.965	-0.534
y	-0.965	-0.686	-1.221
z	-0.534	-1.221	1.945

Polar
3z²-r²	3.891
x²-y²	-0.382
xy	-0.965
xz	-0.534
yz	-1.221

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

	x	y	z
x	12.559	-0.303	-1.186
y	-0.303	8.278	-0.347
z	-1.186	-0.347	8.890

<r²> (average value of r²) Å²

<r²>	284.818
(<r²>)^1/2	16.877

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

using model chemistry: HF/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 (hex-1-ene)

using model chemistry: HF/6-311G**

States and conformations

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