CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-235.848681
Energy at 298.15K	-235.861019
HF Energy	-235.848681
Nuclear repulsion energy	227.217429

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3105	23.49
2	A	3155	3029	7.10
3	A	3134	3010	31.33
4	A	3111	2988	43.66
5	A	3107	2984	65.36
6	A	3076	2954	54.36
7	A	3057	2936	5.57
8	A	3046	2925	15.18
9	A	3042	2921	32.99
10	A	3028	2908	59.66
11	A	3020	2900	1.12
12	A	3008	2888	17.85
13	A	1733	1664	9.91
14	A	1541	1480	3.56
15	A	1530	1469	5.34
16	A	1528	1468	1.25
17	A	1516	1456	0.49
18	A	1509	1449	1.65
19	A	1475	1416	0.68
20	A	1440	1383	1.25
21	A	1417	1361	0.92
22	A	1373	1319	0.87
23	A	1347	1293	0.61
24	A	1336	1283	0.13
25	A	1326	1274	0.46
26	A	1287	1236	6.36
27	A	1261	1211	0.06
28	A	1209	1161	0.27
29	A	1134	1089	2.08
30	A	1068	1025	0.17
31	A	1059	1017	6.67
32	A	1036	995	7.97
33	A	1027	986	0.91
34	A	949	912	2.84
35	A	936	899	34.95
36	A	933	896	1.45
37	A	907	871	1.25
38	A	804	772	0.86
39	A	743	713	3.04
40	A	650	625	8.43
41	A	458	439	1.19
42	A	357	343	0.11
43	A	355	340	0.34
44	A	247	237	0.00
45	A	176	169	0.02
46	A	126	121	0.06
47	A	90	87	0.02
48	A	74	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36486.5 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 35038.0 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/6-31G*

A	B	C
0.45305	0.04116	0.04041

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.094	-0.163	-0.438
C2	2.044	-0.216	0.383
C3	0.777	0.580	0.232
C4	-0.476	-0.303	0.080
C5	-1.777	0.502	-0.025
C6	-3.021	-0.379	-0.170
H7	3.108	0.495	-1.305
H8	3.980	-0.770	-0.276
H9	2.077	-0.894	1.239
H10	0.644	1.225	1.115
H11	0.864	1.252	-0.633
H12	-0.361	-0.938	-0.810
H13	-0.541	-0.990	0.937
H14	-1.880	1.139	0.865
H15	-1.711	1.186	-0.883
H16	-3.933	0.225	-0.245
H17	-2.961	-1.006	-1.069
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		1.3336	2.5236	3.6096	4.9330	6.1249	1.0885	1.0869	2.0927	3.2152	2.6482	3.5603	3.9736	5.3044	5.0101	7.0400	6.1461	6.3927
C2	1.3336		1.5044	2.5395	3.9091	5.0983	2.1181	2.1190	1.0921	2.1382	2.1404	2.7802	2.7551	4.1800	4.2034	6.0262	5.2714	5.2554
C3	2.5236	1.5044		1.5406	2.5678	3.9383	2.7929	3.5134	2.2086	1.1015	1.0983	2.1646	2.1682	2.7884	2.7925	4.7473	4.2641	4.2632
C4	3.6096	2.5395	1.5406		1.5338	2.5591	3.9238	4.4945	2.8649	2.1589	2.1727	1.0989	1.1001	2.1612	2.1615	3.5124	2.8270	2.8293
C5	4.9330	3.9091	2.5678	1.5338		1.5321	5.0492	5.9013	4.2892	2.7719	2.8111	2.1663	2.1628	1.0995	1.0993	2.1851	2.1831	2.1831
C6	6.1249	5.0983	3.9383	2.5591	1.5321		6.2943	7.0134	5.3145	4.2027	4.2388	2.7925	2.7838	2.1632	2.1629	1.0960	1.0970	1.0970
H7	1.0885	2.1181	2.7929	3.9238	5.0492	6.2943		1.8499	3.0760	3.5294	2.4615	3.7858	4.5330	5.4775	4.8859	7.1250	6.2564	6.7342
H8	1.0869	2.1190	3.5134	4.4945	5.9013	7.0134	1.8499		2.4356	4.1287	3.7324	4.3774	4.6868	6.2688	6.0485	7.9756	6.9909	7.1869
H9	2.0927	1.0921	2.2086	2.8649	4.2892	5.3145	3.0760	2.4356		2.5607	3.0952	3.1849	2.6375	4.4650	4.8141	6.2908	5.5430	5.2437
H10	3.2152	2.1382	1.1015	2.1589	2.7719	4.2027	3.5294	4.1287	2.5607		1.7623	3.0649	2.5181	2.5386	3.0885	4.8787	4.7692	4.4314
H11	2.6482	2.1404	1.0983	2.1727	2.8111	4.2388	2.4615	3.7324	3.0952	1.7623		2.5150	3.0764	3.1283	2.5871	4.9205	4.4626	4.8001
H12	3.5603	2.7802	2.1646	1.0989	2.1663	2.7925	3.7858	4.3774	3.1849	3.0649	2.5150		1.7573	3.0704	2.5178	3.7983	2.6141	3.1566
H13	3.9736	2.7551	2.1682	1.1001	2.1628	2.7838	4.5330	4.6868	2.6375	2.5181	3.0764	1.7573		2.5162	3.0685	3.7915	3.1436	2.6066
H14	5.3044	4.1800	2.7884	2.1612	1.0995	2.1632	5.4775	6.2688	4.4650	2.5386	3.1283	3.0704	2.5162		1.7564	2.5063	3.0835	2.5287
H15	5.0101	4.2034	2.7925	2.1615	1.0993	2.1629	4.8859	6.0485	4.8141	3.0885	2.5871	2.5178	3.0685	1.7564		2.5040	2.5306	3.0832
H16	7.0400	6.0262	4.7473	3.5124	2.1851	1.0960	7.1250	7.9756	6.2908	4.8787	4.9205	3.7983	3.7915	2.5063	2.5040		1.7705	1.7706
H17	6.1461	5.2714	4.2641	2.8270	2.1831	1.0970	6.2564	6.9909	5.5430	4.7692	4.4626	2.6141	3.1436	3.0835	2.5306	1.7705		1.7694
H18	6.3927	5.2554	4.2632	2.8293	2.1831	1.0970	6.7342	7.1869	5.2437	4.4314	4.8001	3.1566	2.6066	2.5287	3.0832	1.7706	1.7694

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	125.440	C1	C2	H9	118.910
C2	C1	H7	121.632	C2	C1	H8	121.867
C2	C3	C4	113.018	C2	C3	H10	109.304
C2	C3	H11	109.659	C3	C2	H9	115.647
C3	C4	C5	113.276	C3	C4	H12	109.041
C3	C4	H13	109.253	C4	C3	H10	108.457
C4	C3	H11	109.704	C4	C5	C6	113.170
C4	C5	H14	109.208	C4	C5	H15	109.239
C5	C4	H12	109.637	C5	C4	H13	109.290
C5	C6	H16	111.411	C5	C6	H17	111.192
C5	C6	H18	111.189	C6	C5	H14	109.475
C6	C5	H15	109.462	H7	C1	H8	116.500
H10	C3	H11	106.481	H12	C4	H13	106.092
H14	C5	H15	106.037	H16	C6	H17	107.676
H16	C6	H18	107.677	H17	C6	H18	107.507

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.342
2	C	-0.041
3	C	-0.300
4	C	-0.248
5	C	-0.247
6	C	-0.442
7	H	0.133
8	H	0.136
9	H	0.122
10	H	0.139
11	H	0.136
12	H	0.137
13	H	0.128
14	H	0.130
15	H	0.132
16	H	0.142
17	H	0.143
18	H	0.142

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

	x	y	z	Total
	-0.362	0.055	0.113	0.383
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.677	-0.811	-0.397
y	-0.811	-40.231	-1.040
z	-0.397	-1.040	-38.978

Traceless
	x	y	z
x	-1.072	-0.811	-0.397
y	-0.811	-0.404	-1.040
z	-0.397	-1.040	1.476

Polar
3z²-r²	2.952
x²-y²	-0.445
xy	-0.811
xz	-0.397
yz	-1.040

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

	x	y	z
x	12.377	-0.497	-1.129
y	-0.497	7.823	-0.557
z	-1.129	-0.557	8.454

<r²> (average value of r²) Å²

<r²>	287.177
(<r²>)^1/2	16.946

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

using model chemistry: B3LYP/6-31G*

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/6-31G*

States and conformations

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