CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-235.609477
Energy at 298.15K	-235.621846
HF Energy	-235.609477
Nuclear repulsion energy	228.458220

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3103	23.76
2	A	3149	3022	6.02
3	A	3138	3011	35.78
4	A	3122	2995	45.69
5	A	3117	2991	71.21
6	A	3089	2964	50.13
7	A	3070	2946	3.71
8	A	3056	2932	9.68
9	A	3046	2923	44.45
10	A	3038	2915	66.51
11	A	3029	2907	1.72
12	A	3021	2899	14.08
13	A	1734	1664	14.48
14	A	1522	1460	10.36
15	A	1514	1453	9.93
16	A	1509	1448	3.31
17	A	1495	1435	0.51
18	A	1488	1428	2.74
19	A	1458	1399	1.61
20	A	1422	1365	5.14
21	A	1409	1352	0.32
22	A	1361	1306	0.39
23	A	1346	1291	0.66
24	A	1330	1276	0.26
25	A	1323	1270	0.59
26	A	1275	1223	0.73
27	A	1256	1205	0.14
28	A	1204	1156	0.37
29	A	1136	1090	3.22
30	A	1087	1043	0.19
31	A	1060	1017	7.10
32	A	1046	1004	2.21
33	A	1032	991	12.95
34	A	953	914	2.01
35	A	934	896	37.89
36	A	929	892	11.55
37	A	914	877	2.11
38	A	798	765	1.30
39	A	734	704	3.81
40	A	653	627	12.98
41	A	459	441	1.08
42	A	361	347	0.09
43	A	355	341	0.63
44	A	247	237	0.00
45	A	176	169	0.03
46	A	124	119	0.06
47	A	88	84	0.02
48	A	73	70	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36455.1 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 34982.4 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 HSEh1PBE/6-311G*

A	B	C
0.45463	0.04175	0.04099

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.072	-0.165	-0.439
C2	2.029	-0.213	0.382
C3	0.770	0.580	0.232
C4	-0.472	-0.300	0.085
C5	-1.764	0.500	-0.028
C6	-2.998	-0.379	-0.171
H7	3.082	0.492	-1.306
H8	3.955	-0.774	-0.277
H9	2.065	-0.889	1.238
H10	0.642	1.225	1.112
H11	0.856	1.249	-0.632
H12	-0.355	-0.940	-0.797
H13	-0.540	-0.980	0.945
H14	-1.870	1.142	0.855
H15	-1.695	1.179	-0.887
H16	-3.911	0.217	-0.254
H17	-2.934	-1.011	-1.062
H18	-3.115	-1.043	0.692

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3281	2.5098	3.5849	4.8983	6.0793	1.0874	1.0855	2.0856	3.2002	2.6349	3.5318	3.9524	5.2731	4.9729	6.9953	6.0973	6.3501
C2	1.3281		1.4950	2.5201	3.8810	5.0598	2.1110	2.1119	1.0910	2.1275	2.1312	2.7575	2.7391	4.1552	4.1736	5.9891	5.2302	5.2194
C3	2.5098	1.4950		1.5294	2.5489	3.9093	2.7780	3.4978	2.2011	1.0992	1.0963	2.1534	2.1582	2.7711	2.7733	4.7203	4.2344	4.2355
C4	3.5849	2.5201	1.5294		1.5233	2.5399	3.8982	4.4676	2.8486	2.1496	2.1628	1.0970	1.0982	2.1511	2.1512	3.4936	2.8080	2.8114
C5	4.8983	3.8810	2.5489	1.5233		1.5219	5.0119	5.8647	4.2653	2.7594	2.7914	2.1566	2.1528	1.0974	1.0972	2.1772	2.1731	2.1732
C6	6.0793	5.0598	3.9093	2.5399	1.5219		6.2463	6.9653	5.2801	4.1796	4.2094	2.7734	2.7653	2.1541	2.1537	1.0935	1.0945	1.0945
H7	1.0874	2.1110	2.7780	3.8982	5.0119	6.2463		1.8498	3.0679	3.5130	2.4458	3.7583	4.5111	5.4426	4.8449	7.0771	6.2062	6.6897
H8	1.0855	2.1119	3.4978	4.4676	5.8647	6.9653	1.8498		2.4254	4.1117	3.7177	4.3450	4.6628	6.2364	6.0096	7.9283	6.9383	7.1415
H9	2.0856	1.0910	2.2011	2.8486	4.2653	5.2801	3.0679	2.4254		2.5514	3.0869	3.1630	2.6231	4.4453	4.7888	6.2578	5.5047	5.2111
H10	3.2002	2.1275	1.0992	2.1496	2.7594	4.1796	3.5130	4.1117	2.5514		1.7580	3.0546	2.5075	2.5267	3.0760	4.8590	4.7453	4.4082
H11	2.6349	2.1312	1.0963	2.1628	2.7914	4.2094	2.4458	3.7177	3.0869	1.7580		2.5074	3.0666	3.1078	2.5652	4.8921	4.4340	4.7723
H12	3.5318	2.7575	2.1534	1.0970	2.1566	2.7734	3.7583	4.3450	3.1630	3.0546	2.5074		1.7522	3.0602	2.5090	3.7784	2.5936	3.1378
H13	3.9524	2.7391	2.1582	1.0982	2.1528	2.7653	4.5111	4.6628	2.6231	2.5075	3.0666	1.7522		2.5068	3.0580	3.7726	3.1244	2.5882
H14	5.2731	4.1552	2.7711	2.1511	1.0974	2.1541	5.4426	6.2364	4.4453	2.5267	3.1078	3.0602	2.5068		1.7513	2.5001	3.0735	2.5199
H15	4.9729	4.1736	2.7733	2.1512	1.0972	2.1537	4.8449	6.0096	4.7888	3.0760	2.5652	2.5090	3.0580	1.7513		2.4970	2.5222	3.0731
H16	6.9953	5.9891	4.7203	3.4936	2.1772	1.0935	7.0771	7.9283	6.2578	4.8590	4.8921	3.7784	3.7726	2.5001	2.4970		1.7647	1.7648
H17	6.0973	5.2302	4.2344	2.8080	2.1731	1.0945	6.2062	6.9383	5.5047	4.7453	4.4340	2.5936	3.1244	3.0735	2.5222	1.7647		1.7640
H18	6.3501	5.2194	4.2355	2.8114	2.1732	1.0945	6.6897	7.1415	5.2111	4.4082	4.7723	3.1378	2.5882	2.5199	3.0731	1.7648	1.7640

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	125.402	C1	C2	H9	118.796
C2	C1	H7	121.517	C2	C1	H8	121.773
C2	C3	C4	112.865	C2	C3	H10	109.235
C2	C3	H11	109.696	C3	C2	H9	115.799
C3	C4	C5	113.227	C3	C4	H12	109.041
C3	C4	H13	109.350	C4	C3	H10	108.620
C4	C3	H11	109.815	C4	C5	C6	113.037
C4	C5	H14	109.253	C4	C5	H15	109.267
C5	C4	H12	109.701	C5	C4	H13	109.339
C5	C6	H16	111.655	C5	C6	H17	111.263
C5	C6	H18	111.269	C6	C5	H14	109.587
C6	C5	H15	109.564	H7	C1	H8	116.710
H10	C3	H11	106.395	H12	C4	H13	105.922
H14	C5	H15	105.881	H16	C6	H17	107.527
H16	C6	H18	107.527	H17	C6	H18	107.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.449
2	C	-0.156
3	C	-0.482
4	C	-0.432
5	C	-0.439
6	C	-0.658
7	H	0.210
8	H	0.216
9	H	0.198
10	H	0.229
11	H	0.223
12	H	0.226
13	H	0.215
14	H	0.217
15	H	0.217
16	H	0.225
17	H	0.221
18	H	0.220

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

	x	y	z	Total
	-0.371	0.075	0.110	0.394
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.207	-1.026	-0.534
y	-1.026	-40.936	-1.266
z	-0.534	-1.266	-39.310

Traceless
	x	y	z
x	-1.084	-1.026	-0.534
y	-1.026	-0.678	-1.266
z	-0.534	-1.266	1.762

Polar
3z²-r²	3.523
x²-y²	-0.270
xy	-1.026
xz	-0.534
yz	-1.266

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

	x	y	z
x	13.111	-0.360	-1.083
y	-0.360	8.596	-0.419
z	-1.083	-0.419	9.017

<r²> (average value of r²) Å²

<r²>	284.028
(<r²>)^1/2	16.853

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G*

States and conformations

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