CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-235.054075
Energy at 298.15K	-235.066534
HF Energy	-234.174023
Nuclear repulsion energy	227.790142

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 CCSD=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3092	20.93
2	A	3176	3017	5.61
3	A	3159	3000	26.12
4	A	3141	2983	37.96
5	A	3137	2980	53.60
6	A	3105	2949	53.66
7	A	3086	2931	0.81
8	A	3075	2921	3.94
9	A	3064	2910	29.15
10	A	3054	2901	64.23
11	A	3047	2894	4.30
12	A	3042	2889	8.52
13	A	1750	1662	5.72
14	A	1564	1486	5.24
15	A	1552	1474	0.81
16	A	1551	1473	6.50
17	A	1544	1466	0.71
18	A	1539	1462	1.68
19	A	1496	1421	1.11
20	A	1470	1396	2.78
21	A	1455	1382	0.44
22	A	1398	1328	0.37
23	A	1367	1298	0.52
24	A	1353	1285	0.12
25	A	1348	1280	0.72
26	A	1305	1240	2.12
27	A	1286	1222	0.07
28	A	1235	1173	0.27
29	A	1161	1102	2.29
30	A	1108	1053	0.19
31	A	1080	1026	3.61
32	A	1065	1011	1.19
33	A	1030	978	14.11
34	A	969	920	0.92
35	A	951	904	0.83
36	A	935	888	35.61
37	A	931	884	2.44
38	A	819	778	0.65
39	A	749	711	2.63
40	A	654	621	8.70
41	A	467	444	0.87
42	A	367	348	0.20
43	A	365	347	0.27
44	A	255	242	0.00
45	A	179	170	0.02
46	A	131	124	0.04
47	A	95	90	0.01
48	A	75	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36967.9 cm^-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 35112.1 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 CCSD=FULL/6-31G*

A	B	C
0.44536	0.04164	0.04090

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

Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.071	-0.183	-0.447
C2	2.035	-0.201	0.398
C3	0.770	0.594	0.224
C4	-0.471	-0.296	0.101
C5	-1.767	0.501	-0.041
C6	-3.001	-0.391	-0.167
H7	3.069	0.441	-1.340
H8	3.960	-0.786	-0.280
H9	2.079	-0.844	1.280
H10	0.640	1.272	1.083
H11	0.858	1.232	-0.668
H12	-0.351	-0.962	-0.766
H13	-0.541	-0.950	0.984
H14	-1.880	1.167	0.828
H15	-1.694	1.156	-0.922
H16	-3.917	0.204	-0.269
H17	-2.925	-1.043	-1.046
H18	-3.113	-1.033	0.716

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3370	2.5190	3.5860	4.9031	6.0820	1.0893	1.0877	2.0991	3.2191	2.6357	3.5238	3.9599	5.2872	4.9722	7.0010	6.0866	6.3493
C2	1.3370		1.5039	2.5254	3.8914	5.0713	2.1218	2.1230	1.0929	2.1407	2.1388	2.7616	2.7458	4.1689	4.1820	6.0030	5.2339	5.2243
C3	2.5190	1.5039		1.5330	2.5533	3.9179	2.7842	3.5118	2.2130	1.1015	1.0995	2.1588	2.1641	2.7778	2.7752	4.7297	4.2368	4.2392
C4	3.5860	2.5254	1.5330		1.5284	2.5460	3.8926	4.4745	2.8625	2.1580	2.1662	1.1000	1.1010	2.1569	2.1567	3.5017	2.8097	2.8106
C5	4.9031	3.8914	2.5533	1.5284		1.5279	5.0080	5.8752	4.2836	2.7663	2.7961	2.1619	2.1591	1.1000	1.1000	2.1824	2.1764	2.1765
C6	6.0820	5.0713	3.9179	2.5460	1.5279		6.2381	6.9734	5.3017	4.1937	4.2163	2.7766	2.7733	2.1619	2.1615	1.0966	1.0973	1.0974
H7	1.0893	2.1218	2.7842	3.8926	5.0080	6.2381		1.8508	3.0821	3.5295	2.4426	3.7407	4.5130	5.4512	4.8345	7.0718	6.1818	6.6794
H8	1.0877	2.1230	3.5118	4.4745	5.8752	6.9734	1.8508		2.4446	4.1365	3.7212	4.3419	4.6777	6.2564	6.0129	7.9393	6.9322	7.1469
H9	2.0991	1.0929	2.2130	2.8625	4.2836	5.3017	3.0821	2.4446		2.5660	3.0977	3.1791	2.6385	4.4629	4.8047	6.2809	5.5217	5.2257
H10	3.2191	2.1407	1.1015	2.1580	2.7663	4.1937	3.5295	4.1365	2.5660		1.7643	3.0644	2.5182	2.5351	3.0789	4.8722	4.7541	4.4195
H11	2.6357	2.1388	1.0995	2.1662	2.7961	4.2163	2.4426	3.7212	3.0977	1.7643		2.5069	3.0735	3.1202	2.5657	4.9009	4.4305	4.7761
H12	3.5238	2.7616	2.1588	1.1000	2.1619	2.7766	3.7407	4.3419	3.1791	3.0644	2.5069		1.7605	3.0676	2.5133	3.7849	2.5904	3.1353
H13	3.9599	2.7458	2.1641	1.1010	2.1591	2.7733	4.5130	4.6777	2.6385	2.5182	3.0735	1.7605		2.5096	3.0657	3.7815	3.1326	2.5873
H14	5.2872	4.1689	2.7778	2.1569	1.1000	2.1619	5.4512	6.2564	4.4629	2.5351	3.1202	3.0676	2.5096		1.7593	2.5062	3.0803	2.5241
H15	4.9722	4.1820	2.7752	2.1567	1.1000	2.1615	4.8345	6.0129	4.8047	3.0789	2.5657	2.5133	3.0657	1.7593		2.5054	2.5238	3.0801
H16	7.0010	6.0030	4.7297	3.5017	2.1824	1.0966	7.0718	7.9393	6.2809	4.8722	4.9009	3.7849	3.7815	2.5062	2.5054		1.7732	1.7732
H17	6.0866	5.2339	4.2368	2.8097	2.1764	1.0973	6.1818	6.9322	5.5217	4.7541	4.4305	2.5904	3.1326	3.0803	2.5238	1.7732		1.7720
H18	6.3493	5.2243	4.2392	2.8106	2.1765	1.0974	6.6794	7.1469	5.2257	4.4195	4.7761	3.1353	2.5873	2.5241	3.0801	1.7732	1.7720

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	124.824	C1	C2	H9	119.168
C2	C1	H7	121.641	C2	C1	H8	121.898
C2	C3	C4	112.521	C2	C3	H10	109.531
C2	C3	H11	109.494	C3	C2	H9	116.002
C3	C4	C5	113.029	C3	C4	H12	109.043
C3	C4	H13	109.396	C4	C3	H10	108.900
C4	C3	H11	109.648	C4	C5	C6	112.818
C4	C5	H14	109.202	C4	C5	H15	109.185
C5	C4	H12	109.597	C5	C4	H13	109.316
C5	C6	H16	111.452	C5	C6	H17	110.928
C5	C6	H18	110.933	C6	C5	H14	109.627
C6	C5	H15	109.596	H7	C1	H8	116.460
H10	C3	H11	106.568	H12	C4	H13	106.233
H14	C5	H15	106.195	H16	C6	H17	107.846
H16	C6	H18	107.838	H17	C6	H18	107.685

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

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