CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.529449
Energy at 298.15K	-235.541860
HF Energy	-235.272247
Nuclear repulsion energy	227.761011

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3104	20.88
2	A	3188	3026	5.85
3	A	3170	3009	27.84
4	A	3151	2991	39.83
5	A	3147	2988	57.23
6	A	3114	2956	55.72
7	A	3095	2938	1.55
8	A	3085	2928	6.42
9	A	3075	2919	34.19
10	A	3064	2908	61.89
11	A	3055	2900	3.53
12	A	3047	2892	13.43
13	A	1735	1646	8.00
14	A	1561	1481	3.91
15	A	1550	1472	5.92
16	A	1548	1470	1.02
17	A	1537	1459	0.47
18	A	1530	1452	1.68
19	A	1491	1415	0.76
20	A	1460	1386	1.65
21	A	1436	1363	0.83
22	A	1388	1317	0.72
23	A	1362	1293	0.52
24	A	1348	1280	0.13
25	A	1342	1274	0.56
26	A	1299	1233	4.60
27	A	1278	1213	0.06
28	A	1225	1163	0.27
29	A	1150	1091	2.25
30	A	1088	1033	0.15
31	A	1071	1016	5.71
32	A	1046	993	0.32
33	A	1041	988	11.54
34	A	961	912	1.27
35	A	944	896	1.18
36	A	937	890	36.55
37	A	921	874	1.49
38	A	814	773	0.78
39	A	749	711	2.83
40	A	655	622	8.73
41	A	462	438	1.08
42	A	361	343	0.09
43	A	360	341	0.38
44	A	253	240	0.00
45	A	178	169	0.02
46	A	129	122	0.05
47	A	92	87	0.02
48	A	75	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36916.4 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35041.0 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 B2PLYP/6-31G*

A	B	C
0.44945	0.04149	0.04074

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.079	-0.177	-0.443
C2	2.037	-0.205	0.393
C3	0.774	0.589	0.226
C4	-0.473	-0.299	0.092
C5	-1.770	0.501	-0.036
C6	-3.008	-0.387	-0.167
H7	3.082	0.458	-1.325
H8	3.963	-0.781	-0.276
H9	2.078	-0.858	1.264
H10	0.641	1.252	1.093
H11	0.861	1.238	-0.654
H12	-0.354	-0.951	-0.782
H13	-0.540	-0.963	0.964
H14	-1.878	1.156	0.837
H15	-1.701	1.164	-0.908
H16	-3.920	0.210	-0.259
H17	-2.939	-1.030	-1.050
H18	-3.120	-1.035	0.708

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3353	2.5193	3.5932	4.9130	6.0967	1.0864	1.0847	2.0932	3.2159	2.6389	3.5353	3.9616	5.2904	4.9857	7.0119	6.1083	6.3631
C2	1.3353		1.5022	2.5296	3.8965	5.0798	2.1168	2.1185	1.0900	2.1365	2.1360	2.7669	2.7469	4.1696	4.1883	6.0076	5.2467	5.2337
C3	2.5193	1.5022		1.5363	2.5590	3.9255	2.7841	3.5079	2.2078	1.0989	1.0965	2.1591	2.1636	2.7801	2.7820	4.7341	4.2468	4.2468
C4	3.5932	2.5296	1.5363		1.5302	2.5504	3.9006	4.4773	2.8618	2.1555	2.1670	1.0970	1.0980	2.1563	2.1563	3.5028	2.8147	2.8165
C5	4.9130	3.8965	2.5590	1.5302		1.5291	5.0207	5.8805	4.2834	2.7661	2.8011	2.1616	2.1583	1.0972	1.0971	2.1809	2.1767	2.1767
C6	6.0967	5.0798	3.9255	2.5504	1.5291		6.2566	6.9838	5.3044	4.1936	4.2244	2.7824	2.7751	2.1598	2.1595	1.0938	1.0946	1.0947
H7	1.0864	2.1168	2.7841	3.9006	5.0207	6.2566		1.8474	3.0733	3.5264	2.4480	3.7532	4.5143	5.4562	4.8527	7.0872	6.2084	6.6956
H8	1.0847	2.1185	3.5079	4.4773	5.8805	6.9838	1.8474		2.4360	4.1288	3.7211	4.3505	4.6749	6.2547	6.0224	7.9458	6.9505	7.1563
H9	2.0932	1.0900	2.2078	2.8618	4.2834	5.3044	3.0733	2.4360		2.5589	3.0911	3.1793	2.6372	4.4599	4.8048	6.2798	5.5275	5.2306
H10	3.2159	2.1365	1.0989	2.1555	2.7661	4.1936	3.5264	4.1288	2.5589		1.7605	3.0592	2.5136	2.5339	3.0811	4.8697	4.7553	4.4189
H11	2.6389	2.1360	1.0965	2.1670	2.8011	4.2244	2.4480	3.7211	3.0911	1.7605		2.5069	3.0699	3.1200	2.5752	4.9061	4.4429	4.7824
H12	3.5353	2.7669	2.1591	1.0970	2.1616	2.7824	3.7532	4.3505	3.1793	3.0592	2.5069		1.7557	3.0639	2.5110	3.7869	2.6002	3.1430
H13	3.9616	2.7469	2.1636	1.0980	2.1583	2.7751	4.5143	4.6749	2.6372	2.5136	3.0699	1.7557		2.5094	3.0619	3.7809	3.1327	2.5937
H14	5.2904	4.1696	2.7801	2.1563	1.0972	2.1598	5.4562	6.2547	4.4599	2.5339	3.1200	3.0639	2.5094		1.7545	2.5030	3.0765	2.5222
H15	4.9857	4.1883	2.7820	2.1563	1.0971	2.1595	4.8527	6.0224	4.8048	3.0811	2.5752	2.5110	3.0619	1.7545		2.5013	2.5233	3.0762
H16	7.0119	6.0076	4.7341	3.5028	2.1809	1.0938	7.0872	7.9458	6.2798	4.8697	4.9061	3.7869	3.7809	2.5030	2.5013		1.7680	1.7680
H17	6.1083	5.2467	4.2468	2.8147	2.1767	1.0946	6.2084	6.9505	5.5275	4.7553	4.4429	2.6002	3.1327	3.0765	2.5233	1.7680		1.7669
H18	6.3631	5.2337	4.2468	2.8165	2.1767	1.0947	6.6956	7.1563	5.2306	4.4189	4.7824	3.1430	2.5937	2.5222	3.0762	1.7680	1.7669

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	125.115	C1	C2	H9	118.986
C2	C1	H7	121.537	C2	C1	H8	121.845
C2	C3	C4	112.715	C2	C3	H10	109.469
C2	C3	H11	109.574	C3	C2	H9	115.894
C3	C4	C5	113.130	C3	C4	H12	109.018
C3	C4	H13	109.304	C4	C3	H10	108.624
C4	C3	H11	109.654	C4	C5	C6	112.955
C4	C5	H14	109.196	C4	C5	H15	109.200
C5	C4	H12	109.622	C5	C4	H13	109.301
C5	C6	H16	111.421	C5	C6	H17	111.042
C5	C6	H18	111.038	C6	C5	H14	109.552
C6	C5	H15	109.532	H7	C1	H8	116.617
H10	C3	H11	106.615	H12	C4	H13	106.233
H14	C5	H15	106.178	H16	C6	H17	107.777
H16	C6	H18	107.774	H17	C6	H18	107.619

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	-0.074
3	C	-0.321
4	C	-0.273
5	C	-0.273
6	C	-0.460
7	H	0.149
8	H	0.153
9	H	0.146
10	H	0.151
11	H	0.149
12	H	0.149
13	H	0.139
14	H	0.141
15	H	0.142
16	H	0.151
17	H	0.150
18	H	0.149

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.004	-0.527	-1.098
y	-0.527	7.694	-0.527
z	-1.098	-0.527	8.410

<r²> (average value of r²) Å²

<r²>	285.407
(<r²>)^1/2	16.894

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

using model chemistry: B2PLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H12 (hex-1-ene)

using model chemistry: B2PLYP/6-31G*

States and conformations

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