CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-235.648000
Energy at 298.15K	-235.660375
HF Energy	-235.648000
Nuclear repulsion energy	228.862133

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3107	15.74
2	A	3146	3024	3.87
3	A	3135	3013	24.89
4	A	3116	2995	35.78
5	A	3111	2990	54.20
6	A	3083	2963	41.66
7	A	3065	2946	3.44
8	A	3050	2931	8.16
9	A	3041	2922	40.33
10	A	3033	2915	51.94
11	A	3024	2907	1.39
12	A	3015	2898	11.32
13	A	1724	1657	16.65
14	A	1504	1446	8.87
15	A	1493	1435	7.14
16	A	1491	1433	2.39
17	A	1480	1422	0.54
18	A	1472	1415	3.04
19	A	1448	1392	1.46
20	A	1406	1352	3.57
21	A	1395	1341	0.34
22	A	1351	1298	0.56
23	A	1330	1279	0.73
24	A	1321	1270	0.14
25	A	1308	1257	0.34
26	A	1266	1217	1.38
27	A	1245	1197	0.13
28	A	1199	1152	0.39
29	A	1131	1087	2.66
30	A	1083	1041	0.17
31	A	1055	1014	8.23
32	A	1041	1001	4.47
33	A	1033	993	5.63
34	A	954	917	27.90
35	A	944	908	16.63
36	A	923	887	2.31
37	A	909	873	1.48
38	A	794	763	1.20
39	A	733	704	3.82
40	A	656	630	11.31
41	A	457	439	1.21
42	A	360	346	0.07
43	A	352	338	0.56
44	A	242	233	0.00
45	A	174	168	0.03
46	A	124	119	0.06
47	A	88	84	0.03
48	A	73	70	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36305.2 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 34892.9 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/cc-pVTZ

A	B	C
0.45874	0.04186	0.04109

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.070	-0.156	-0.435
C2	2.026	-0.219	0.378
C3	0.769	0.573	0.233
C4	-0.472	-0.302	0.078
C5	-1.761	0.499	-0.020
C6	-2.995	-0.375	-0.173
H7	3.080	0.512	-1.290
H8	3.951	-0.766	-0.277
H9	2.059	-0.905	1.222
H10	0.639	1.207	1.119
H11	0.858	1.248	-0.624
H12	-0.360	-0.928	-0.813
H13	-0.538	-0.991	0.928
H14	-1.864	1.127	0.872
H15	-1.693	1.189	-0.868
H16	-3.905	0.223	-0.244
H17	-2.932	-0.991	-1.073
H18	-3.108	-1.049	0.679

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3253	2.5043	3.5823	4.8933	6.0748	1.0850	1.0829	2.0811	3.1914	2.6270	3.5361	3.9458	5.2624	4.9679	6.9882	6.0930	6.3404
C2	1.3253		1.4922	2.5173	3.8750	5.0534	2.1047	2.1063	1.0884	2.1227	2.1258	2.7592	2.7329	4.1448	4.1666	5.9798	5.2228	5.2085
C3	2.5043	1.4922		1.5271	2.5445	3.9035	2.7686	3.4896	2.1970	1.0970	1.0940	2.1504	2.1537	2.7651	2.7665	4.7120	4.2252	4.2265
C4	3.5823	2.5173	1.5271		1.5208	2.5364	3.8932	4.4620	2.8425	2.1436	2.1594	1.0948	1.0958	2.1460	2.1461	3.4877	2.8016	2.8043
C5	4.8933	3.8750	2.5445	1.5208		1.5200	5.0057	5.8566	4.2554	2.7494	2.7900	2.1516	2.1486	1.0950	1.0949	2.1732	2.1679	2.1680
C6	6.0748	5.0534	3.9035	2.5364	1.5200		6.2410	6.9581	5.2697	4.1688	4.2050	2.7675	2.7622	2.1510	2.1505	1.0914	1.0925	1.0925
H7	1.0850	2.1047	2.7686	3.8932	5.0057	6.2410		1.8481	3.0601	3.4998	2.4344	3.7603	4.5020	5.4309	4.8395	7.0696	6.2011	6.6788
H8	1.0829	2.1063	3.4896	4.4620	5.8566	6.9581	1.8481		2.4187	4.1004	3.7072	4.3475	4.6532	6.2218	6.0018	7.9185	6.9325	7.1287
H9	2.0811	1.0884	2.1970	2.8425	4.2554	5.2697	3.0601	2.4187		2.5473	3.0799	3.1612	2.6145	4.4310	4.7777	6.2444	5.4937	5.1966
H10	3.1914	2.1227	1.0970	2.1436	2.7494	4.1688	3.4998	4.1004	2.5473		1.7570	3.0478	2.5007	2.5158	3.0635	4.8451	4.7314	4.3955
H11	2.6270	2.1258	1.0940	2.1594	2.7900	4.2050	2.4344	3.7072	3.0799	1.7570		2.5005	3.0604	3.1075	2.5628	4.8867	4.4242	4.7642
H12	3.5361	2.7592	2.1504	1.0948	2.1516	2.7675	3.7603	4.3475	3.1612	3.0478	2.5005		1.7504	3.0527	2.5017	3.7705	2.5855	3.1286
H13	3.9458	2.7329	2.1537	1.0958	2.1486	2.7622	4.5020	4.6532	2.6145	2.5007	3.0604	1.7504		2.4991	3.0511	3.7667	3.1198	2.5823
H14	5.2624	4.1448	2.7651	2.1460	1.0950	2.1510	5.4309	6.2218	4.4310	2.5158	3.1075	3.0527	2.4991		1.7492	2.4960	3.0671	2.5140
H15	4.9679	4.1666	2.7665	2.1461	1.0949	2.1505	4.8395	6.0018	4.7777	3.0635	2.5628	2.5017	3.0511	1.7492		2.4932	2.5155	3.0667
H16	6.9882	5.9798	4.7120	3.4877	2.1732	1.0914	7.0696	7.9185	6.2444	4.8451	4.8867	3.7705	3.7667	2.4960	2.4932		1.7632	1.7633
H17	6.0930	5.2228	4.2252	2.8016	2.1679	1.0925	6.2011	6.9325	5.4937	4.7314	4.4242	2.5855	3.1198	3.0671	2.5155	1.7632		1.7619
H18	6.3404	5.2085	4.2265	2.8043	2.1680	1.0925	6.6788	7.1287	5.1966	4.3955	4.7642	3.1286	2.5823	2.5140	3.0667	1.7633	1.7619

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	125.354	C1	C2	H9	118.810
C2	C1	H7	121.354	C2	C1	H8	121.678
C2	C3	C4	112.962	C2	C3	H10	109.178
C2	C3	H11	109.601	C3	C2	H9	115.832
C3	C4	C5	113.196	C3	C4	H12	109.089
C3	C4	H13	109.291	C4	C3	H10	108.435
C4	C3	H11	109.838	C4	C5	C6	113.046
C4	C5	H14	109.159	C4	C5	H15	109.179
C5	C4	H12	109.611	C5	C4	H13	109.324
C5	C6	H16	111.596	C5	C6	H17	111.103
C5	C6	H18	111.107	C6	C5	H14	109.615
C6	C5	H15	109.576	H7	C1	H8	116.968
H10	C3	H11	106.620	H12	C4	H13	106.083
H14	C5	H15	106.023	H16	C6	H17	107.680
H16	C6	H18	107.683	H17	C6	H18	107.483

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.286
2	C	-0.109
3	C	-0.130
4	C	-0.150
5	C	-0.161
6	C	-0.299
7	H	0.107
8	H	0.116
9	H	0.112
10	H	0.092
11	H	0.082
12	H	0.089
13	H	0.082
14	H	0.084
15	H	0.087
16	H	0.100
17	H	0.092
18	H	0.091

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

	x	y	z	Total
	-0.433	0.092	0.117	0.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.338	-0.884	-0.488
y	-0.884	-40.790	-1.175
z	-0.488	-1.175	-39.303

Traceless
	x	y	z
x	-1.291	-0.884	-0.488
y	-0.884	-0.470	-1.175
z	-0.488	-1.175	1.761

Polar
3z²-r²	3.521
x²-y²	-0.548
xy	-0.884
xz	-0.488
yz	-1.175

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

	x	y	z
x	14.056	-0.257	-0.974
y	-0.257	9.287	-0.339
z	-0.974	-0.339	9.545

<r²> (average value of r²) Å²

<r²>	283.282
(<r²>)^1/2	16.831

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

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