CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-235.940192
Energy at 298.15K	-235.952571
HF Energy	-235.940192
Nuclear repulsion energy	228.031703

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3101	18.86
2	A	3127	3023	5.63
3	A	3114	3010	26.72
4	A	3085	2982	42.22
5	A	3081	2978	65.90
6	A	3055	2953	43.75
7	A	3037	2935	7.13
8	A	3023	2922	40.28
9	A	3021	2920	14.44
10	A	3011	2911	49.87
11	A	3003	2902	0.85
12	A	2992	2892	13.43
13	A	1707	1650	15.65
14	A	1514	1463	6.98
15	A	1501	1451	5.61
16	A	1500	1450	2.25
17	A	1489	1440	0.61
18	A	1482	1433	2.40
19	A	1457	1408	1.12
20	A	1416	1368	2.05
21	A	1394	1347	0.73
22	A	1358	1313	0.62
23	A	1336	1292	0.69
24	A	1327	1283	0.07
25	A	1313	1269	0.35
26	A	1279	1236	2.71
27	A	1250	1208	0.06
28	A	1199	1159	0.31
29	A	1125	1087	2.15
30	A	1059	1023	0.67
31	A	1053	1018	7.63
32	A	1033	999	8.57
33	A	1017	983	0.76
34	A	952	920	31.40
35	A	940	909	12.34
36	A	928	897	0.85
37	A	899	869	1.01
38	A	800	773	0.99
39	A	737	712	3.11
40	A	653	631	10.63
41	A	459	443	1.26
42	A	357	345	0.27
43	A	355	343	0.31
44	A	241	233	0.00
45	A	176	170	0.03
46	A	124	120	0.05
47	A	88	85	0.03
48	A	74	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36173.5 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 34965.3 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 B3LYP/cc-pVTZ

A	B	C
0.45796	0.04140	0.04064

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.085	-0.160	-0.435
C2	2.039	-0.217	0.379
C3	0.776	0.576	0.230
C4	-0.475	-0.303	0.079
C5	-1.772	0.500	-0.022
C6	-3.014	-0.377	-0.170
H7	3.098	0.498	-1.296
H8	3.966	-0.766	-0.271
H9	2.073	-0.894	1.229
H10	0.646	1.214	1.112
H11	0.862	1.246	-0.629
H12	-0.363	-0.932	-0.809
H13	-0.539	-0.988	0.930
H14	-1.874	1.130	0.867
H15	-1.706	1.186	-0.872
H16	-3.921	0.225	-0.242
H17	-2.955	-0.995	-1.068
H18	-3.128	-1.047	0.684

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3270	2.5137	3.5994	4.9188	6.1084	1.0838	1.0819	2.0812	3.1987	2.6376	3.5534	3.9599	5.2873	4.9953	7.0191	6.1300	6.3748
C2	1.3270		1.4990	2.5327	3.8980	5.0848	2.1070	2.1071	1.0872	2.1269	2.1311	2.7739	2.7463	4.1670	4.1896	6.0081	5.2570	5.2418
C3	2.5137	1.4990		1.5357	2.5606	3.9277	2.7803	3.4977	2.2008	1.0962	1.0931	2.1566	2.1598	2.7809	2.7824	4.7330	4.2508	4.2517
C4	3.5994	2.5327	1.5357		1.5290	2.5524	3.9112	4.4786	2.8571	2.1504	2.1653	1.0939	1.0949	2.1529	2.1530	3.5011	2.8189	2.8213
C5	4.9188	3.8980	2.5606	1.5290		1.5279	5.0340	5.8813	4.2768	2.7639	2.8041	2.1575	2.1547	1.0942	1.0941	2.1779	2.1754	2.1754
C6	6.1084	5.0848	3.9277	2.5524	1.5279		6.2761	6.9915	5.3011	4.1914	4.2270	2.7822	2.7769	2.1556	2.1551	1.0909	1.0919	1.0920
H7	1.0838	2.1070	2.7803	3.9112	5.0340	6.2761		1.8444	3.0601	3.5108	2.4504	3.7768	4.5158	5.4594	4.8714	7.1031	6.2387	6.7136
H8	1.0819	2.1071	3.4977	4.4786	5.8813	6.9915	1.8444		2.4187	4.1059	3.7166	4.3661	4.6676	6.2452	6.0283	7.9491	6.9705	7.1635
H9	2.0812	1.0872	2.2008	2.8571	4.2768	5.3011	3.0601	2.4187		2.5484	3.0823	3.1769	2.6304	4.4509	4.7977	6.2724	5.5286	5.2316
H10	3.1987	2.1269	1.0962	2.1504	2.7639	4.1914	3.5108	4.1059	2.5484		1.7552	3.0520	2.5071	2.5333	3.0770	4.8648	4.7539	4.4201
H11	2.6376	2.1311	1.0931	2.1653	2.8041	4.2270	2.4504	3.7166	3.0823	1.7552		2.5055	3.0640	3.1210	2.5800	4.9061	4.4482	4.7859
H12	3.5534	2.7739	2.1566	1.0939	2.1575	2.7822	3.7768	4.3661	3.1769	3.0520	2.5055		1.7495	3.0571	2.5076	3.7835	2.6050	3.1441
H13	3.9599	2.7463	2.1598	1.0949	2.1547	2.7769	4.5158	4.6676	2.6304	2.5071	3.0640	1.7495		2.5053	3.0555	3.7796	3.1355	2.6015
H14	5.2873	4.1670	2.7809	2.1529	1.0942	2.1556	5.4594	6.2452	4.4509	2.5333	3.1210	3.0571	2.5053		1.7483	2.4978	3.0712	2.5195
H15	4.9953	4.1896	2.7824	2.1530	1.0941	2.1551	4.8714	6.0283	4.7977	3.0770	2.5800	2.5076	3.0555	1.7483		2.4953	2.5209	3.0708
H16	7.0191	6.0081	4.7330	3.5011	2.1779	1.0909	7.1031	7.9491	6.2724	4.8648	4.9061	3.7835	3.7796	2.4978	2.4953		1.7621	1.7622
H17	6.1300	5.2570	4.2508	2.8189	2.1754	1.0919	6.2387	6.9705	5.5286	4.7539	4.4482	2.6050	3.1355	3.0712	2.5209	1.7621		1.7614
H18	6.3748	5.2418	4.2517	2.8213	2.1754	1.0920	6.7136	7.1635	5.2316	4.4201	4.7859	3.1441	2.6015	2.5195	3.0708	1.7622	1.7614

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	125.516	C1	C2	H9	118.759
C2	C1	H7	121.527	C2	C1	H8	121.693
C2	C3	C4	113.142	C2	C3	H10	109.099
C2	C3	H11	109.610	C3	C2	H9	115.723
C3	C4	C5	113.339	C3	C4	H12	109.035
C3	C4	H13	109.231	C4	C3	H10	108.423
C4	C3	H11	109.762	C4	C5	C6	113.224
C4	C5	H14	109.186	C4	C5	H15	109.202
C5	C4	H12	109.566	C5	C4	H13	109.292
C5	C6	H16	111.445	C5	C6	H17	111.182
C5	C6	H18	111.182	C6	C5	H14	109.479
C6	C5	H15	109.447	H7	C1	H8	116.780
H10	C3	H11	106.585	H12	C4	H13	106.124
H14	C5	H15	106.051	H16	C6	H17	107.660
H16	C6	H18	107.660	H17	C6	H18	107.523

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.289
2	C	-0.084
3	C	-0.137
4	C	-0.142
5	C	-0.152
6	C	-0.303
7	H	0.104
8	H	0.109
9	H	0.107
10	H	0.090
11	H	0.081
12	H	0.088
13	H	0.081
14	H	0.083
15	H	0.085
16	H	0.098
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
	-0.419	0.095	0.120	0.446
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.812	-0.851	-0.443
y	-0.851	-41.213	-1.117
z	-0.443	-1.117	-39.709

Traceless
	x	y	z
x	-1.351	-0.851	-0.443
y	-0.851	-0.452	-1.117
z	-0.443	-1.117	1.803

Polar
3z²-r²	3.607
x²-y²	-0.599
xy	-0.851
xz	-0.443
yz	-1.117

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

	x	y	z
x	14.157	-0.269	-0.979
y	-0.269	9.322	-0.345
z	-0.979	-0.345	9.607

<r²> (average value of r²) Å²

<r²>	286.191
(<r²>)^1/2	16.917

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

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

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