CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-232.775634
Energy at 298.15K	-232.787712
HF Energy	-232.775634
Nuclear repulsion energy	226.245544

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3174	0.03
2	A	3533	3120	2.84
3	A	3533	3120	1.57
4	A	3506	3096	4.86
5	A	3494	3085	0.86
6	A	3487	3079	1.09
7	A	3480	3073	1.27
8	A	3438	3036	19.52
9	A	3392	2995	8.51
10	A	3384	2988	0.04
11	A	3371	2977	1.29
12	A	3358	2965	2.53
13	A	1894	1672	2.36
14	A	1712	1512	3.28
15	A	1700	1502	4.02
16	A	1698	1499	0.74
17	A	1681	1485	0.60
18	A	1669	1474	1.31
19	A	1593	1407	0.68
20	A	1592	1405	0.71
21	A	1561	1379	0.72
22	A	1494	1319	0.73
23	A	1448	1279	0.07
24	A	1431	1264	0.05
25	A	1426	1259	0.10
26	A	1389	1227	9.98
27	A	1367	1207	0.46
28	A	1299	1147	0.18
29	A	1233	1089	2.43
30	A	1175	1038	0.03
31	A	1148	1014	2.69
32	A	1137	1004	0.88
33	A	1126	994	4.30
34	A	1028	908	3.10
35	A	1012	894	19.26
36	A	1002	885	0.91
37	A	997	881	2.65
38	A	868	766	0.50
39	A	792	699	8.00
40	A	686	606	5.80
41	A	472	417	0.83
42	A	371	328	0.07
43	A	369	326	0.16
44	A	239	211	0.00
45	A	177	156	0.06
46	A	122	108	0.04
47	A	88	78	0.01
48	A	68	60	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40313.0 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 35600.4 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/STO-3G

A	B	C
0.44343	0.04097	0.04021

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.095	-0.156	-0.446
C2	2.057	-0.227	0.384
C3	0.777	0.589	0.242
C4	-0.477	-0.315	0.084
C5	-1.781	0.512	-0.025
C6	-3.030	-0.383	-0.176
H7	3.100	0.517	-1.307
H8	3.992	-0.766	-0.303
H9	2.085	-0.916	1.238
H10	0.645	1.219	1.139
H11	0.861	1.260	-0.626
H12	-0.363	-0.942	-0.814
H13	-0.545	-0.994	0.949
H14	-1.887	1.142	0.872
H15	-1.709	1.189	-0.891
H16	-3.938	0.229	-0.253
H17	-2.956	-1.004	-1.078
H18	-3.136	-1.049	0.691

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3305	2.5300	3.6143	4.9397	6.1354	1.0940	1.0935	2.1052	3.2259	2.6515	3.5651	3.9874	5.3143	5.0088	7.0467	6.1425	6.3968
C2	1.3305		1.5240	2.5527	3.9298	5.1201	2.1215	2.1227	1.0982	2.1576	2.1586	2.7930	2.7713	4.2031	4.2204	6.0463	5.2789	5.2670
C3	2.5300	1.5240		1.5540	2.5735	3.9518	2.7929	3.5307	2.2285	1.1037	1.1004	2.1814	2.1804	2.7929	2.7976	4.7554	4.2681	4.2662
C4	3.6143	2.5527	1.5540		1.5487	2.5677	3.9269	4.5076	2.8730	2.1737	2.1851	1.1009	1.1011	2.1755	2.1756	3.5206	2.8233	2.8250
C5	4.9397	3.9298	2.5735	1.5487		1.5441	5.0463	5.9191	4.3108	2.7822	2.8106	2.1785	2.1781	1.1012	1.1011	2.1878	2.1879	2.1879
C6	6.1354	5.1201	3.9518	2.5677	1.5441		6.2982	7.0334	5.3337	4.2192	4.2476	2.7988	2.7949	2.1747	2.1745	1.0978	1.0979	1.0978
H7	1.0940	2.1215	2.7929	3.9269	5.0463	6.2982		1.8578	3.0925	3.5357	2.4553	3.7898	4.5456	5.4777	4.8733	7.1226	6.2480	6.7332
H8	1.0935	2.1227	3.5307	4.5076	5.9191	7.0334	1.8578		2.4563	4.1500	3.7432	4.3880	4.7122	6.2912	6.0553	7.9925	6.9945	7.2026
H9	2.1052	1.0982	2.2285	2.8730	4.3108	5.3337	3.0925	2.4563		2.5776	3.1156	3.1945	2.6475	4.4885	4.8331	6.3101	5.5480	5.2518
H10	3.2259	2.1576	1.1037	2.1737	2.7822	4.2192	3.5357	4.1500	2.5776		1.7778	3.0820	2.5203	2.5471	3.1082	4.8914	4.7772	4.4322
H11	2.6515	2.1586	1.1004	2.1851	2.8106	4.2476	2.4553	3.7432	3.1156	1.7778		2.5259	3.0882	3.1314	2.5845	4.9230	4.4607	4.8002
H12	3.5651	2.7930	2.1814	1.1009	2.1785	2.7988	3.7898	4.3880	3.1945	3.0820	2.5259		1.7730	3.0830	2.5214	3.8037	2.6069	3.1572
H13	3.9874	2.7713	2.1804	1.1011	2.1781	2.7949	4.5456	4.7122	2.6475	2.5203	3.0882	1.7730		2.5234	3.0829	3.8016	3.1490	2.6044
H14	5.3143	4.2031	2.7929	2.1755	1.1012	2.1747	5.4777	6.2912	4.4885	2.5471	3.1314	3.0830	2.5234		1.7720	2.5115	3.0901	2.5286
H15	5.0088	4.2204	2.7976	2.1756	1.1011	2.1745	4.8733	6.0553	4.8331	3.1082	2.5845	2.5214	3.0829	1.7720		2.5099	2.5299	3.0899
H16	7.0467	6.0463	4.7554	3.5206	2.1878	1.0978	7.1226	7.9925	6.3101	4.8914	4.9230	3.8037	3.8016	2.5115	2.5099		1.7794	1.7794
H17	6.1425	5.2789	4.2681	2.8233	2.1879	1.0979	6.2480	6.9945	5.5480	4.7772	4.4607	2.6069	3.1490	3.0901	2.5299	1.7794		1.7782
H18	6.3968	5.2670	4.2662	2.8250	2.1879	1.0978	6.7332	7.2026	5.2518	4.4322	4.8002	3.1572	2.6044	2.5286	3.0899	1.7794	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	124.689	C1	C2	H9	119.875
C2	C1	H7	121.788	C2	C1	H8	121.946
C2	C3	C4	112.054	C2	C3	H10	109.348
C2	C3	H11	109.618	C3	C2	H9	115.435
C3	C4	C5	112.084	C3	C4	H12	109.311
C3	C4	H13	109.217	C4	C3	H10	108.557
C4	C3	H11	109.626	C4	C5	C6	112.243
C4	C5	H14	109.199	C4	C5	H15	109.216
C5	C4	H12	109.450	C5	C4	H13	109.405
C5	C6	H16	110.677	C5	C6	H17	110.681
C5	C6	H18	110.681	C6	C5	H14	109.454
C6	C5	H15	109.446	H7	C1	H8	116.265
H10	C3	H11	107.524	H12	C4	H13	107.252
H14	C5	H15	107.150	H16	C6	H17	108.270
H16	C6	H18	108.276	H17	C6	H18	108.162

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	C	-0.077
3	C	-0.146
4	C	-0.136
5	C	-0.137
6	C	-0.232
7	H	0.076
8	H	0.078
9	H	0.075
10	H	0.079
11	H	0.078
12	H	0.074
13	H	0.072
14	H	0.072
15	H	0.072
16	H	0.077
17	H	0.076
18	H	0.076

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

	x	y	z	Total
	-0.325	0.050	0.078	0.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.899	-0.517	-0.294
y	-0.517	-37.118	-0.729
z	-0.294	-0.729	-36.390

Traceless
	x	y	z
x	-1.145	-0.517	-0.294
y	-0.517	0.027	-0.729
z	-0.294	-0.729	1.118

Polar
3z²-r²	2.237
x²-y²	-0.781
xy	-0.517
xz	-0.294
yz	-0.729

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

	x	y	z
x	6.588	-0.364	-0.857
y	-0.364	3.934	-0.415
z	-0.857	-0.415	4.503

<r²> (average value of r²) Å²

<r²>	286.821
(<r²>)^1/2	16.936

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

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G

States and conformations

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