CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.057537
Energy at 298.15K	-41.069854
HF Energy	-41.057537
Nuclear repulsion energy	127.312950

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3114	41.08
2	A	3099	3020	9.47
3	A	3085	3006	49.16
4	A	3064	2986	78.30
5	A	3063	2985	111.05
6	A	3038	2961	48.77
7	A	3014	2937	4.97
8	A	2999	2923	7.70
9	A	2977	2901	38.92
10	A	2974	2898	118.43
11	A	2966	2890	5.65
12	A	2960	2884	16.65
13	A	1671	1629	16.29
14	A	1534	1495	10.42
15	A	1521	1483	2.88
16	A	1520	1482	7.23
17	A	1512	1474	0.68
18	A	1506	1467	2.44
19	A	1460	1423	1.57
20	A	1428	1392	4.45
21	A	1388	1353	0.94
22	A	1356	1322	0.58
23	A	1329	1295	0.63
24	A	1319	1285	0.07
25	A	1308	1275	0.49
26	A	1284	1251	1.24
27	A	1248	1216	0.11
28	A	1201	1170	0.37
29	A	1124	1095	3.53
30	A	1066	1039	0.34
31	A	1052	1025	8.64
32	A	1028	1002	13.31
33	A	1018	992	0.40
34	A	957	932	55.94
35	A	939	915	6.77
36	A	927	903	0.49
37	A	895	872	1.95
38	A	804	784	1.22
39	A	741	722	3.66
40	A	645	629	13.31
41	A	453	441	1.15
42	A	352	343	0.43
43	A	348	339	0.13
44	A	230	224	0.00
45	A	170	166	0.01
46	A	115	112	0.08
47	A	84	81	0.03
48	A	67	66	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36016.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35097.9 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 B3LYP/CEP-121G

A	B	C
0.44771	0.04021	0.03948

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.136	-0.152	-0.441
C2	2.066	-0.229	0.385
C3	0.785	0.580	0.238
C4	-0.483	-0.312	0.074
C5	-1.797	0.510	-0.016
C6	-3.058	-0.378	-0.176
H7	3.149	0.526	-1.295
H8	4.024	-0.762	-0.287
H9	2.096	-0.926	1.229
H10	0.651	1.215	1.131
H11	0.873	1.260	-0.623
H12	-0.372	-0.932	-0.829
H13	-0.549	-1.010	0.925
H14	-1.898	1.132	0.888
H15	-1.730	1.208	-0.866
H16	-3.970	0.231	-0.240
H17	-2.998	-0.989	-1.088
H18	-3.170	-1.063	0.677

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3542	2.5542	3.6588	4.9950	6.2034	1.0908	1.0888	2.1141	3.2430	2.6732	3.6142	4.0224	5.3626	5.0705	7.1188	6.2240	6.4684
C2	1.3542		1.5222	2.5690	3.9531	5.1564	2.1374	2.1380	1.0947	2.1552	2.1577	2.8126	2.7816	4.2211	4.2475	6.0852	5.3279	5.3095
C3	2.5542	1.5222		1.5593	2.5953	3.9823	2.8184	3.5454	2.2291	1.1038	1.1005	2.1829	2.1866	2.8154	2.8179	4.7916	4.3049	4.3051
C4	3.6588	2.5690	1.5593		1.5526	2.5878	3.9714	4.5439	2.8916	2.1760	2.1899	1.1013	1.1028	2.1796	2.1799	3.5428	2.8519	2.8541
C5	4.9950	3.9531	2.5953	1.5526		1.5508	5.1088	5.9646	4.3321	2.7935	2.8387	2.1844	2.1808	1.1022	1.1020	2.2022	2.1999	2.2000
C6	6.2034	5.1564	3.9823	2.5878	1.5508		6.3717	7.0932	5.3700	4.2428	4.2819	2.8191	2.8122	2.1814	2.1809	1.0987	1.0995	1.0996
H7	1.0908	2.1374	2.8184	3.9714	5.1088	6.3717		1.8558	3.0968	3.5501	2.4839	3.8396	4.5790	5.5327	4.9455	7.2029	6.3344	6.8078
H8	1.0888	2.1380	3.5454	4.5439	5.9646	7.0932	1.8558		2.4579	4.1594	3.7592	4.4326	4.7372	6.3279	6.1101	8.0556	7.0710	7.2644
H9	2.1141	1.0947	2.2291	2.8916	4.3321	5.3700	3.0968	2.4579		2.5852	3.1149	3.2135	2.6635	4.5060	4.8564	6.3474	5.5964	5.2965
H10	3.2430	2.1552	1.1038	2.1760	2.7935	4.2428	3.5501	4.1594	2.5852		1.7688	3.0820	2.5366	2.5618	3.1076	4.9190	4.8058	4.4713
H11	2.6732	2.1577	1.1005	2.1899	2.8387	4.2819	2.4839	3.7592	3.1149	1.7688		2.5290	3.0939	3.1592	2.6151	4.9657	4.5006	4.8404
H12	3.6142	2.8126	2.1829	1.1013	2.1844	2.8191	3.8396	4.4326	3.2135	3.0820	2.5290		1.7651	3.0885	2.5354	3.8270	2.6391	3.1803
H13	4.0224	2.7816	2.1866	1.1028	2.1808	2.8122	4.5790	4.7372	2.6635	2.5366	3.0939	1.7651		2.5321	3.0867	3.8213	3.1706	2.6333
H14	5.3626	4.2211	2.8154	2.1796	1.1022	2.1814	5.5327	6.3279	4.5060	2.5618	3.1592	3.0885	2.5321		1.7640	2.5249	3.1008	2.5454
H15	5.0705	4.2475	2.8179	2.1799	1.1020	2.1809	4.9455	6.1101	4.8564	3.1076	2.6151	2.5354	3.0867	1.7640		2.5225	2.5467	3.1004
H16	7.1188	6.0852	4.7916	3.5428	2.2022	1.0987	7.2029	8.0556	6.3474	4.9190	4.9657	3.8270	3.8213	2.5249	2.5225		1.7761	1.7762
H17	6.2240	5.3279	4.3049	2.8519	2.1999	1.0995	6.3344	7.0710	5.5964	4.8058	4.5006	2.6391	3.1706	3.1008	2.5467	1.7761		1.7754
H18	6.4684	5.3095	4.3051	2.8541	2.2000	1.0996	6.8078	7.2644	5.2965	4.4713	4.8404	3.1803	2.6333	2.5454	3.1004	1.7762	1.7754

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	125.142	C1	C2	H9	118.994
C2	C1	H7	121.523	C2	C1	H8	121.740
C2	C3	C4	112.955	C2	C3	H10	109.278
C2	C3	H11	109.670	C3	C2	H9	115.863
C3	C4	C5	113.028	C3	C4	H12	109.048
C3	C4	H13	109.252	C4	C3	H10	108.378
C4	C3	H11	109.635	C4	C5	C6	112.995
C4	C5	H14	109.195	C4	C5	H15	109.230
C5	C4	H12	109.619	C5	C4	H13	109.259
C5	C6	H16	111.288	C5	C6	H17	111.062
C5	C6	H18	111.065	C6	C5	H14	109.456
C6	C5	H15	109.429	H7	C1	H8	116.737
H10	C3	H11	106.725	H12	C4	H13	106.420
H14	C5	H15	106.317	H16	C6	H17	107.797
H16	C6	H18	107.798	H17	C6	H18	107.666

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.415
2	C	0.149
3	C	-0.367
4	C	-0.245
5	C	-0.194
6	C	-0.474
7	H	0.131
8	H	0.116
9	H	0.120
10	H	0.129
11	H	0.131
12	H	0.125
13	H	0.120
14	H	0.122
15	H	0.123
16	H	0.146
17	H	0.141
18	H	0.140

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

	x	y	z	Total
	-0.451	0.072	0.137	0.477
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.752	-0.931	-0.473
y	-0.931	-41.258	-1.292
z	-0.473	-1.292	-39.779

Traceless
	x	y	z
x	-1.233	-0.931	-0.473
y	-0.931	-0.493	-1.292
z	-0.473	-1.292	1.726

Polar
3z²-r²	3.453
x²-y²	-0.494
xy	-0.931
xz	-0.473
yz	-1.292

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

	x	y	z
x	13.613	-0.333	-1.215
y	-0.333	8.933	-0.458
z	-1.215	-0.458	9.482

<r²> (average value of r²) Å²

<r²>	235.891
(<r²>)^1/2	15.359

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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