CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-235.517524
Energy at 298.15K	-235.529682
HF Energy	-235.517524
Nuclear repulsion energy	226.834056

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3130	16.39
2	A	3077	3045	4.69
3	A	3060	3028	26.21
4	A	3052	3020	31.73
5	A	3045	3014	43.55
6	A	3010	2979	46.51
7	A	2991	2960	2.24
8	A	2978	2947	7.76
9	A	2970	2940	34.72
10	A	2957	2927	52.46
11	A	2948	2918	1.16
12	A	2934	2904	14.79
13	A	1669	1651	12.41
14	A	1460	1445	3.73
15	A	1449	1434	5.48
16	A	1446	1431	1.06
17	A	1432	1418	0.46
18	A	1424	1410	2.15
19	A	1402	1387	0.76
20	A	1358	1344	1.22
21	A	1340	1326	0.82
22	A	1302	1289	1.30
23	A	1288	1275	0.79
24	A	1279	1266	0.06
25	A	1265	1252	0.45
26	A	1221	1209	5.88
27	A	1203	1191	0.06
28	A	1159	1147	0.40
29	A	1090	1079	2.06
30	A	1050	1040	0.14
31	A	1021	1011	6.38
32	A	1007	996	4.59
33	A	1000	990	4.10
34	A	917	907	0.97
35	A	897	888	27.93
36	A	892	883	4.20
37	A	880	871	1.46
38	A	770	762	0.94
39	A	714	707	3.90
40	A	633	627	8.12
41	A	441	436	1.31
42	A	348	345	0.04
43	A	339	336	0.42
44	A	240	237	0.00
45	A	169	167	0.02
46	A	121	119	0.06
47	A	88	87	0.03
48	A	71	70	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35285.8 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 34922.3 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 PBEPBE/6-31G(2df,p)

A	B	C
0.45153	0.04113	0.04037

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.099	-0.158	-0.435
C2	2.041	-0.220	0.381
C3	0.777	0.578	0.234
C4	-0.476	-0.304	0.074
C5	-1.777	0.503	-0.020
C6	-3.022	-0.378	-0.172
H7	3.118	0.518	-1.296
H8	3.989	-0.774	-0.277
H9	2.064	-0.915	1.233
H10	0.639	1.218	1.129
H11	0.866	1.263	-0.629
H12	-0.362	-0.934	-0.828
H13	-0.540	-1.006	0.927
H14	-1.877	1.136	0.882
H15	-1.711	1.203	-0.874
H16	-3.940	0.227	-0.240
H17	-2.962	-0.999	-1.082
H18	-3.133	-1.061	0.687

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3385	2.5268	3.6145	4.9385	6.1304	1.0950	1.0929	2.1037	3.2236	2.6544	3.5688	3.9775	5.3081	5.0179	7.0528	6.1528	6.3970
C2	1.3385		1.5023	2.5370	3.9063	5.0948	2.1259	2.1293	1.0990	2.1427	2.1450	2.7829	2.7524	4.1761	4.2038	6.0297	5.2695	5.2508
C3	2.5268	1.5023		1.5410	2.5676	3.9379	2.7973	3.5220	2.2102	1.1085	1.1052	2.1707	2.1737	2.7883	2.7937	4.7540	4.2655	4.2642
C4	3.6145	2.5370	1.5410		1.5338	2.5582	3.9331	4.5032	2.8585	2.1622	2.1797	1.1058	1.1069	2.1655	2.1661	3.5185	2.8274	2.8302
C5	4.9385	3.9063	2.5676	1.5338		1.5323	5.0584	5.9109	4.2821	2.7696	2.8167	2.1726	2.1689	1.1062	1.1060	2.1919	2.1878	2.1878
C6	6.1304	5.0948	3.9379	2.5582	1.5323		6.3054	7.0221	5.3035	4.2003	4.2443	2.7952	2.7857	2.1707	2.1702	1.1020	1.1032	1.1033
H7	1.0950	2.1259	2.7973	3.9331	5.0584	6.3054		1.8616	3.0916	3.5373	2.4639	3.7994	4.5439	5.4840	4.8948	7.1426	6.2694	6.7457
H8	1.0929	2.1293	3.5220	4.5032	5.9109	7.0221	1.8616		2.4499	4.1424	3.7448	4.3883	4.6920	6.2767	6.0615	7.9919	7.0002	7.1927
H9	2.1037	1.0990	2.2102	2.8585	4.2821	5.3035	3.0916	2.4499		2.5672	3.1057	3.1834	2.6239	4.4571	4.8138	6.2872	5.5337	5.2283
H10	3.2236	2.1427	1.1085	2.1622	2.7696	4.2003	3.5373	4.1424	2.5672		1.7729	3.0762	2.5254	2.5301	3.0880	4.8818	4.7717	4.4300
H11	2.6544	2.1450	1.1052	2.1797	2.8167	4.2443	2.4639	3.7448	3.1057	1.7729		2.5247	3.0898	3.1341	2.5888	4.9321	4.4689	4.8092
H12	3.5688	2.7829	2.1707	1.1058	2.1726	2.7952	3.7994	4.3883	3.1834	3.0762	2.5247		1.7660	3.0828	2.5268	3.8075	2.6126	3.1611
H13	3.9775	2.7524	2.1737	1.1069	2.1689	2.7857	4.5439	4.6920	2.6239	2.5254	3.0898	1.7660		2.5253	3.0809	3.8004	3.1463	2.6049
H14	5.3081	4.1761	2.7883	2.1655	1.1062	2.1707	5.4840	6.2767	4.4571	2.5301	3.1341	3.0828	2.5253		1.7651	2.5183	3.0966	2.5384
H15	5.0179	4.2038	2.7937	2.1661	1.1060	2.1702	4.8948	6.0615	4.8138	3.0880	2.5888	2.5268	3.0809	1.7651		2.5152	2.5406	3.0962
H16	7.0528	6.0297	4.7540	3.5185	2.1919	1.1020	7.1426	7.9919	6.2872	4.8818	4.9321	3.8075	3.8004	2.5183	2.5152		1.7802	1.7803
H17	6.1528	5.2695	4.2655	2.8274	2.1878	1.1032	6.2694	7.0002	5.5337	4.7717	4.4689	2.6126	3.1463	3.0966	2.5406	1.7802		1.7782
H18	6.3970	5.2508	4.2642	2.8302	2.1878	1.1033	6.7457	7.1927	5.2283	4.4300	4.8092	3.1611	2.6049	2.5384	3.0962	1.7803	1.7782

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	125.515	C1	C2	H9	119.004
C2	C1	H7	121.441	C2	C1	H8	121.946
C2	C3	C4	112.942	C2	C3	H10	109.385
C2	C3	H11	109.765	C3	C2	H9	115.476
C3	C4	C5	113.244	C3	C4	H12	109.083
C3	C4	H13	109.252	C4	C3	H10	108.281
C4	C3	H11	109.822	C4	C5	C6	113.097
C4	C5	H14	109.152	C4	C5	H15	109.206
C5	C4	H12	109.726	C5	C4	H13	109.375
C5	C6	H16	111.580	C5	C6	H17	111.175
C5	C6	H18	111.174	C6	C5	H14	109.648
C6	C5	H15	109.624	H7	C1	H8	116.612
H10	C3	H11	106.426	H12	C4	H13	105.896
H14	C5	H15	105.855	H16	C6	H17	107.656
H16	C6	H18	107.667	H17	C6	H18	107.390

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.337
2	C	0.027
3	C	-0.254
4	C	-0.176
5	C	-0.189
6	C	-0.413
7	H	0.109
8	H	0.117
9	H	0.091
10	H	0.115
11	H	0.107
12	H	0.111
13	H	0.104
14	H	0.106
15	H	0.107
16	H	0.123
17	H	0.126
18	H	0.125

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

	x	y	z	Total
	-0.420	0.067	0.114	0.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.664	-0.784	-0.371
y	-0.784	-39.988	-1.012
z	-0.371	-1.012	-38.845

Traceless
	x	y	z
x	-1.247	-0.784	-0.371
y	-0.784	-0.234	-1.012
z	-0.371	-1.012	1.481

Polar
3z²-r²	2.962
x²-y²	-0.676
xy	-0.784
xz	-0.371
yz	-1.012

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

	x	y	z
x	13.422	-0.436	-1.012
y	-0.436	8.460	-0.491
z	-1.012	-0.491	8.856

<r²> (average value of r²) Å²

<r²>	287.484
(<r²>)^1/2	16.955

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

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

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: PBEPBE/6-31G(2df,p)

States and conformations

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