CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-235.744848
Energy at 298.15K	-235.757026
HF Energy	-235.744848
Nuclear repulsion energy	225.858706

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3114	32.81
2	A	3044	3036	11.64
3	A	3028	3020	42.03
4	A	3008	3000	56.05
5	A	3004	2997	86.08
6	A	2976	2969	54.54
7	A	2957	2950	10.82
8	A	2949	2942	55.63
9	A	2944	2937	14.01
10	A	2934	2927	54.46
11	A	2926	2919	0.74
12	A	2912	2905	19.79
13	A	1652	1648	13.58
14	A	1491	1488	7.26
15	A	1483	1479	7.84
16	A	1478	1475	1.69
17	A	1465	1461	0.49
18	A	1457	1453	1.92
19	A	1424	1421	0.94
20	A	1389	1386	2.28
21	A	1356	1353	0.96
22	A	1325	1322	0.69
23	A	1312	1309	0.66
24	A	1298	1295	0.23
25	A	1289	1286	0.59
26	A	1251	1248	2.90
27	A	1223	1220	0.05
28	A	1168	1165	0.27
29	A	1093	1090	2.40
30	A	1029	1027	5.88
31	A	1019	1017	0.54
32	A	995	993	13.43
33	A	981	978	1.95
34	A	918	916	2.43
35	A	907	905	0.28
36	A	888	885	40.87
37	A	873	871	1.34
38	A	783	781	1.01
39	A	721	719	3.01
40	A	628	627	11.59
41	A	448	447	1.22
42	A	348	347	0.59
43	A	346	345	0.03
44	A	237	237	0.00
45	A	173	173	0.03
46	A	120	120	0.06
47	A	86	85	0.02
48	A	72	72	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35264.1 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 35176.0 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/6-311G*

A	B	C
0.44901	0.04059	0.03986

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.114	-0.168	-0.439
C2	2.059	-0.212	0.385
C3	0.785	0.585	0.229
C4	-0.478	-0.304	0.082
C5	-1.789	0.504	-0.028
C6	-3.043	-0.382	-0.168
H7	3.131	0.483	-1.318
H8	4.005	-0.777	-0.269
H9	2.095	-0.885	1.252
H10	0.654	1.236	1.114
H11	0.870	1.257	-0.641
H12	-0.363	-0.947	-0.807
H13	-0.544	-0.990	0.946
H14	-1.895	1.150	0.861
H15	-1.725	1.187	-0.892
H16	-3.958	0.225	-0.248
H17	-2.988	-1.017	-1.067
H18	-3.163	-1.049	0.700

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	2.5380	3.6329	4.9666	6.1671	1.0939	1.0920	2.1009	3.2311	2.6665	3.5822	3.9966	5.3404	5.0458	7.0852	6.1928	6.4406
C2	1.3397		1.5115	2.5574	3.9366	5.1353	2.1291	2.1285	1.0978	2.1459	2.1511	2.7980	2.7737	4.2092	4.2322	6.0658	5.3132	5.2987
C3	2.5380	1.5115		1.5514	2.5881	3.9680	2.8125	3.5314	2.2188	1.1063	1.1030	2.1766	2.1809	2.8103	2.8140	4.7797	4.2986	4.2986
C4	3.6329	2.5574	1.5514		1.5438	2.5782	3.9505	4.5215	2.8861	2.1720	2.1860	1.1036	1.1047	2.1742	2.1744	3.5345	2.8507	2.8540
C5	4.9666	3.9366	2.5881	1.5438		1.5417	5.0866	5.9388	4.3194	2.7944	2.8311	2.1788	2.1752	1.1041	1.1040	2.1970	2.1975	2.1976
C6	6.1671	5.1353	3.9680	2.5782	1.5417		6.3393	7.0595	5.3548	4.2344	4.2689	2.8126	2.8034	2.1743	2.1740	1.1004	1.1013	1.1013
H7	1.0939	2.1291	2.8125	3.9505	5.0866	6.3393		1.8581	3.0904	3.5525	2.4841	3.8092	4.5601	5.5182	4.9249	7.1731	6.3048	6.7848
H8	1.0920	2.1285	3.5314	4.5215	5.9388	7.0595	1.8581		2.4435	4.1464	3.7555	4.4038	4.7122	6.3081	6.0889	8.0249	7.0420	7.2381
H9	2.1009	1.0978	2.2188	2.8861	4.3194	5.3548	3.0904	2.4435		2.5679	3.1102	3.2074	2.6585	4.4959	4.8462	6.3338	5.5887	5.2901
H10	3.2311	2.1459	1.1063	2.1720	2.7944	4.2344	3.5525	4.1464	2.5679		1.7681	3.0805	2.5329	2.5623	3.1120	4.9133	4.8055	4.4681
H11	2.6665	2.1511	1.1030	2.1860	2.8311	4.2689	2.4841	3.7555	3.1102	1.7681		2.5311	3.0927	3.1480	2.6078	4.9522	4.4986	4.8357
H12	3.5822	2.7980	2.1766	1.1036	2.1788	2.8126	3.8092	4.4038	3.2074	3.0805	2.5311		1.7628	3.0867	2.5334	3.8218	2.6387	3.1817
H13	3.9966	2.7737	2.1809	1.1047	2.1752	2.8034	4.5601	4.7122	2.6585	2.5329	3.0927	1.7628		2.5324	3.0846	3.8153	3.1664	2.6321
H14	5.3404	4.2092	2.8103	2.1742	1.1041	2.1743	5.5182	6.3081	4.4959	2.5623	3.1480	3.0867	2.5324		1.7618	2.5184	3.0999	2.5444
H15	5.0458	4.2322	2.8140	2.1744	1.1040	2.1740	4.9249	6.0889	4.8462	3.1120	2.6078	2.5334	3.0846	1.7618		2.5152	2.5469	3.0995
H16	7.0852	6.0658	4.7797	3.5345	2.1970	1.1004	7.1731	8.0249	6.3338	4.9133	4.9522	3.8218	3.8153	2.5184	2.5152		1.7755	1.7755
H17	6.1928	5.3132	4.2986	2.8507	2.1975	1.1013	6.3048	7.0420	5.5887	4.8055	4.4986	2.6387	3.1664	3.0999	2.5469	1.7755		1.7752
H18	6.4406	5.2987	4.2986	2.8540	2.1976	1.1013	6.7848	7.2381	5.2901	4.4681	4.8357	3.1817	2.6321	2.5444	3.0995	1.7755	1.7752

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	125.680	C1	C2	H9	118.725
C2	C1	H7	121.736	C2	C1	H8	121.828
C2	C3	C4	113.219	C2	C3	H10	109.138
C2	C3	H11	109.738	C3	C2	H9	115.592
C3	C4	C5	113.475	C3	C4	H12	108.965
C3	C4	H13	109.238	C4	C3	H10	108.461
C4	C3	H11	109.724	C4	C5	C6	113.349
C4	C5	H14	109.264	C4	C5	H15	109.283
C5	C4	H12	109.649	C5	C4	H13	109.303
C5	C6	H16	111.422	C5	C6	H17	111.406
C5	C6	H18	111.405	C6	C5	H14	109.416
C6	C5	H15	109.397	H7	C1	H8	116.436
H10	C3	H11	106.318	H12	C4	H13	105.934
H14	C5	H15	105.860	H16	C6	H17	107.494
H16	C6	H18	107.494	H17	C6	H18	107.403

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.404
2	C	-0.114
3	C	-0.413
4	C	-0.369
5	C	-0.370
6	C	-0.583
7	H	0.180
8	H	0.186
9	H	0.167
10	H	0.196
11	H	0.191
12	H	0.194
13	H	0.184
14	H	0.186
15	H	0.187
16	H	0.196
17	H	0.193
18	H	0.192

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

	x	y	z	Total
	-0.365	0.081	0.120	0.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.075	-0.956	-0.428
y	-0.956	-41.643	-1.150
z	-0.428	-1.150	-40.074

Traceless
	x	y	z
x	-1.216	-0.956	-0.428
y	-0.956	-0.569	-1.150
z	-0.428	-1.150	1.785

Polar
3z²-r²	3.570
x²-y²	-0.432
xy	-0.956
xz	-0.428
yz	-1.150

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

	x	y	z
x	13.886	-0.406	-1.070
y	-0.406	8.919	-0.458
z	-1.070	-0.458	9.337

<r²> (average value of r²) Å²

<r²>	291.606
(<r²>)^1/2	17.076

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

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

States and conformations

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