CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-235.584088
Energy at 298.15K	-235.596292
HF Energy	-235.584088
Nuclear repulsion energy	227.318071

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3122	18.10
2	A	3059	3038	6.05
3	A	3045	3024	27.15
4	A	3032	3012	36.07
5	A	3026	3006	51.36
6	A	2996	2975	44.65
7	A	2977	2956	3.83
8	A	2963	2943	18.33
9	A	2961	2940	32.47
10	A	2949	2929	51.00
11	A	2940	2920	1.19
12	A	2929	2908	13.28
13	A	1659	1647	16.95
14	A	1458	1448	7.37
15	A	1448	1438	7.16
16	A	1445	1435	1.56
17	A	1434	1424	0.50
18	A	1425	1415	2.70
19	A	1403	1393	1.09
20	A	1360	1350	2.58
21	A	1337	1328	0.65
22	A	1302	1293	0.89
23	A	1289	1280	0.82
24	A	1279	1270	0.11
25	A	1266	1257	0.48
26	A	1225	1217	1.82
27	A	1205	1196	0.12
28	A	1158	1150	0.40
29	A	1090	1083	2.67
30	A	1044	1037	0.14
31	A	1019	1012	7.38
32	A	1002	995	1.59
33	A	995	988	10.08
34	A	918	912	1.86
35	A	902	895	33.88
36	A	895	889	5.59
37	A	879	873	1.61
38	A	772	766	1.12
39	A	714	709	3.94
40	A	633	628	10.78
41	A	443	440	1.26
42	A	348	346	0.05
43	A	342	340	0.55
44	A	238	236	0.00
45	A	170	169	0.03
46	A	126	125	0.06
47	A	89	88	0.03
48	A	73	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35200.1 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 34957.3 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.45154	0.04130	0.04056

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.089	-0.167	-0.440
C2	2.040	-0.210	0.386
C3	0.776	0.581	0.227
C4	-0.475	-0.302	0.085
C5	-1.774	0.501	-0.025
C6	-3.015	-0.380	-0.171
H7	3.096	0.485	-1.317
H8	3.977	-0.776	-0.271
H9	2.076	-0.881	1.252
H10	0.642	1.233	1.110
H11	0.863	1.248	-0.646
H12	-0.362	-0.946	-0.803
H13	-0.540	-0.985	0.950
H14	-1.878	1.143	0.866
H15	-1.704	1.186	-0.886
H16	-3.931	0.222	-0.249
H17	-2.952	-1.009	-1.072
H18	-3.129	-1.052	0.693

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3356	2.5208	3.6048	4.9255	6.1133	1.0928	1.0906	2.0970	3.2169	2.6451	3.5559	3.9705	5.3000	4.9997	7.0332	6.1313	6.3818
C2	1.3356		1.4996	2.5347	3.9009	5.0883	2.1208	2.1227	1.0965	2.1356	2.1386	2.7792	2.7519	4.1727	4.1931	6.0202	5.2609	5.2462
C3	2.5208	1.4996		1.5379	2.5631	3.9310	2.7888	3.5129	2.2090	1.1052	1.1020	2.1650	2.1689	2.7869	2.7846	4.7446	4.2554	4.2581
C4	3.6048	2.5347	1.5379		1.5307	2.5539	3.9164	4.4918	2.8650	2.1574	2.1742	1.1026	1.1036	2.1603	2.1604	3.5114	2.8230	2.8241
C5	4.9255	3.9009	2.5631	1.5307		1.5294	5.0382	5.8962	4.2853	2.7671	2.8099	2.1661	2.1632	1.1029	1.1028	2.1871	2.1825	2.1828
C6	6.1133	5.0883	3.9310	2.5539	1.5294		6.2775	7.0042	5.3102	4.1970	4.2327	2.7854	2.7835	2.1652	2.1644	1.0991	1.1001	1.1002
H7	1.0928	2.1208	2.7888	3.9164	5.0382	6.2775		1.8605	3.0831	3.5313	2.4531	3.7773	4.5295	5.4717	4.8698	7.1128	6.2343	6.7197
H8	1.0906	2.1227	3.5129	4.4918	5.8962	7.0042	1.8605		2.4381	4.1315	3.7329	4.3750	4.6838	6.2660	6.0419	7.9713	6.9789	7.1769
H9	2.0970	1.0965	2.2090	2.8650	4.2853	5.3102	3.0831	2.4381		2.5591	3.0994	3.1897	2.6357	4.4593	4.8100	6.2897	5.5405	5.2383
H10	3.2169	2.1356	1.1052	2.1574	2.7671	4.1970	3.5313	4.1315	2.5591		1.7693	3.0681	2.5180	2.5332	3.0800	4.8764	4.7641	4.4288
H11	2.6451	2.1386	1.1020	2.1742	2.8099	4.2327	2.4531	3.7329	3.0994	1.7693		2.5172	3.0818	3.1322	2.5789	4.9190	4.4526	4.7978
H12	3.5559	2.7792	2.1650	1.1026	2.1661	2.7854	3.7773	4.3750	3.1897	3.0681	2.5172		1.7625	3.0738	2.5203	3.7961	2.6043	3.1477
H13	3.9705	2.7519	2.1689	1.1036	2.1632	2.7835	4.5295	4.6838	2.6357	2.5180	3.0818	1.7625		2.5151	3.0721	3.7938	3.1469	2.6029
H14	5.3000	4.1727	2.7869	2.1603	1.1029	2.1652	5.4717	6.2660	4.4593	2.5332	3.1322	3.0738	2.5151		1.7612	2.5111	3.0882	2.5324
H15	4.9997	4.1931	2.7846	2.1604	1.1028	2.1644	4.8698	6.0419	4.8100	3.0800	2.5789	2.5203	3.0721	1.7612		2.5096	2.5318	3.0878
H16	7.0332	6.0202	4.7446	3.5114	2.1871	1.0991	7.1128	7.9713	6.2897	4.8764	4.9190	3.7961	3.7938	2.5111	2.5096		1.7753	1.7754
H17	6.1313	5.2609	4.2554	2.8230	2.1825	1.1001	6.2343	6.9789	5.5405	4.7641	4.4526	2.6043	3.1469	3.0882	2.5318	1.7753		1.7739
H18	6.3818	5.2462	4.2581	2.8241	2.1828	1.1002	6.7197	7.1769	5.2383	4.4288	4.7978	3.1477	2.6029	2.5324	3.0878	1.7754	1.7739

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	125.426	C1	C2	H9	118.813
C2	C1	H7	121.375	C2	C1	H8	121.743
C2	C3	C4	113.116	C2	C3	H10	109.211
C2	C3	H11	109.632	C3	C2	H9	115.756
C3	C4	C5	113.283	C3	C4	H12	109.039
C3	C4	H13	109.281	C4	C3	H10	108.311
C4	C3	H11	109.785	C4	C5	C6	113.138
C4	C5	H14	109.147	C4	C5	H15	109.158
C5	C4	H12	109.613	C5	C4	H13	109.328
C5	C6	H16	111.573	C5	C6	H17	111.147
C5	C6	H18	111.160	C6	C5	H14	109.616
C6	C5	H15	109.560	H7	C1	H8	116.882
H10	C3	H11	106.566	H12	C4	H13	106.041
H14	C5	H15	105.968	H16	C6	H17	107.655
H16	C6	H18	107.656	H17	C6	H18	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.258
2	C	-0.093
3	C	-0.114
4	C	-0.128
5	C	-0.145
6	C	-0.293
7	H	0.095
8	H	0.105
9	H	0.092
10	H	0.084
11	H	0.072
12	H	0.080
13	H	0.073
14	H	0.077
15	H	0.079
16	H	0.095
17	H	0.091
18	H	0.090

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

	x	y	z	Total
	-0.449	0.098	0.120	0.475
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.736	-0.870	-0.418
y	-0.870	-41.197	-1.085
z	-0.418	-1.085	-39.675

Traceless
	x	y	z
x	-1.300	-0.870	-0.418
y	-0.870	-0.491	-1.085
z	-0.418	-1.085	1.791

Polar
3z²-r²	3.583
x²-y²	-0.540
xy	-0.870
xz	-0.418
yz	-1.085

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

	x	y	z
x	14.789	-0.325	-0.963
y	-0.325	9.627	-0.363
z	-0.963	-0.363	9.895

<r²> (average value of r²) Å²

<r²>	287.000
(<r²>)^1/2	16.941

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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: PBEPBEultrafine/cc-pVTZ

States and conformations

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