CCCBDB calculation results Page

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

Energy calculated at QCISD/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.163498
Energy at 298.15K	-235.175864
HF Energy	-234.200704
Nuclear repulsion energy	226.443810

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 QCISD/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3140	18.43
2	A	3154	3056	6.65
3	A	3143	3044	20.67
4	A	3108	3010	42.62
5	A	3102	3005	65.44
6	A	3077	2981	49.34
7	A	3060	2964	1.92
8	A	3046	2950	2.76
9	A	3028	2933	29.12
10	A	3024	2929	78.95
11	A	3016	2921	8.64
12	A	3013	2919	2.11
13	A	1707	1654	11.46
14	A	1501	1454	5.00
15	A	1491	1445	5.31
16	A	1489	1443	1.20
17	A	1480	1434	0.81
18	A	1476	1430	1.87
19	A	1455	1409	0.69
20	A	1410	1366	1.71
21	A	1403	1359	0.41
22	A	1351	1309	0.37
23	A	1326	1284	0.58
24	A	1315	1274	0.07
25	A	1307	1266	0.29
26	A	1262	1222	4.18
27	A	1244	1205	0.08
28	A	1197	1160	0.19
29	A	1129	1093	1.92
30	A	1087	1053	0.17
31	A	1050	1018	2.01
32	A	1038	1006	2.59
33	A	1007	975	16.51
34	A	944	915	1.04
35	A	935	905	34.24
36	A	921	892	1.34
37	A	906	878	0.99
38	A	791	766	0.65
39	A	729	707	1.47
40	A	643	623	10.07
41	A	453	439	1.05
42	A	359	347	0.09
43	A	355	344	0.55
44	A	245	237	0.00
45	A	174	168	0.03
46	A	125	121	0.05
47	A	89	87	0.02
48	A	73	71	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36239.9 cm^-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 35105.6 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 QCISD/aug-cc-pVDZ

A	B	C
0.43604	0.04126	0.04052

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

Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.084	-0.205	-0.451
C2	2.045	-0.183	0.411
C3	0.773	0.610	0.210
C4	-0.472	-0.294	0.109
C5	-1.776	0.503	-0.055
C6	-3.014	-0.402	-0.158
H7	3.069	0.385	-1.375
H8	3.975	-0.810	-0.258
H9	2.101	-0.791	1.326
H10	0.638	1.310	1.058
H11	0.863	1.225	-0.706
H12	-0.348	-0.985	-0.747
H13	-0.540	-0.926	1.016
H14	-1.891	1.193	0.803
H15	-1.704	1.137	-0.960
H16	-3.939	0.190	-0.275
H17	-2.934	-1.082	-1.026
H18	-3.123	-1.025	0.749

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3497	2.5378	3.6006	4.9273	6.1081	1.0965	1.0945	2.1133	3.2488	2.6539	3.5315	3.9751	5.3173	4.9981	7.0354	6.1086	6.3745
C2	1.3497		1.5130	2.5382	3.9109	5.0965	2.1354	2.1366	1.0996	2.1515	2.1515	2.7775	2.7572	4.1883	4.2048	6.0348	5.2605	5.2476
C3	2.5378	1.5130		1.5420	2.5653	3.9376	2.7986	3.5342	2.2299	1.1079	1.1061	2.1717	2.1758	2.7906	2.7892	4.7550	4.2585	4.2596
C4	3.6006	2.5382	1.5420		1.5372	2.5584	3.8987	4.4924	2.8894	2.1692	2.1796	1.1070	1.1079	2.1692	2.1692	3.5208	2.8233	2.8234
C5	4.9273	3.9109	2.5653	1.5372		1.5375	5.0230	5.9032	4.3144	2.7781	2.8121	2.1755	2.1722	1.1069	1.1068	2.1959	2.1900	2.1900
C6	6.1081	5.0965	3.9376	2.5584	1.5375		6.2534	7.0023	5.3400	4.2131	4.2402	2.7919	2.7881	2.1753	2.1751	1.1038	1.1050	1.1051
H7	1.0965	2.1354	2.7986	3.8987	5.0230	6.2534		1.8702	3.1006	3.5613	2.4537	3.7343	4.5230	5.4766	4.8494	7.0958	6.1897	6.6960
H8	1.0945	2.1366	3.5342	4.4924	5.9032	7.0023	1.8702		2.4540	4.1671	3.7457	4.3547	4.6930	6.2889	6.0446	7.9768	6.9577	7.1727
H9	2.1133	1.0996	2.2299	2.8894	4.3144	5.3400	3.1006	2.4540		2.5744	3.1183	3.2143	2.6623	4.4881	4.8390	6.3243	5.5648	5.2608
H10	3.2488	2.1515	1.1079	2.1692	2.7781	4.2131	3.5613	4.1671	2.5744		1.7797	3.0817	2.5279	2.5442	3.0957	4.8965	4.7775	4.4378
H11	2.6539	2.1515	1.1061	2.1796	2.8121	4.2402	2.4537	3.7457	3.1183	1.7797		2.5198	3.0914	3.1397	2.5805	4.9303	4.4543	4.8024
H12	3.5315	2.7775	2.1717	1.1070	2.1755	2.7919	3.7343	4.3547	3.2143	3.0817	2.5198		1.7744	3.0864	2.5269	3.8069	2.6031	3.1527
H13	3.9751	2.7572	2.1758	1.1079	2.1722	2.7881	4.5230	4.6930	2.6623	2.5279	3.0914	1.7744		2.5221	3.0844	3.8027	3.1505	2.5987
H14	5.3173	4.1883	2.7906	2.1692	1.1069	2.1753	5.4766	6.2889	4.4881	2.5442	3.1397	3.0864	2.5221		1.7733	2.5224	3.0999	2.5382
H15	4.9981	4.2048	2.7892	2.1692	1.1068	2.1751	4.8494	6.0446	4.8390	3.0957	2.5805	2.5269	3.0844	1.7733		2.5220	2.5382	3.0996
H16	7.0354	6.0348	4.7550	3.5208	2.1959	1.1038	7.0958	7.9768	6.3243	4.8965	4.9303	3.8069	3.8027	2.5224	2.5220		1.7856	1.7855
H17	6.1086	5.2605	4.2585	2.8233	2.1900	1.1050	6.1897	6.9577	5.5648	4.7775	4.4543	2.6031	3.1505	3.0999	2.5382	1.7856		1.7854
H18	6.3745	5.2476	4.2596	2.8234	2.1900	1.1051	6.6960	7.1727	5.2608	4.4378	4.8024	3.1527	2.5987	2.5382	3.0996	1.7855	1.7854

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	124.782	C1	C2	H9	118.914
C2	C1	H7	121.261	C2	C1	H8	121.537
C2	C3	C4	112.366	C2	C3	H10	109.380
C2	C3	H11	109.479	C3	C2	H9	116.296
C3	C4	C5	112.839	C3	C4	H12	109.031
C3	C4	H13	109.292	C4	C3	H10	108.786
C4	C3	H11	109.688	C4	C5	C6	112.627
C4	C5	H14	109.166	C4	C5	H15	109.172
C5	C4	H12	109.656	C5	C4	H13	109.344
C5	C6	H16	111.416	C5	C6	H17	110.884
C5	C6	H18	110.875	C6	C5	H14	109.620
C6	C5	H15	109.605	H7	C1	H8	117.202
H10	C3	H11	106.994	H12	C4	H13	106.479
H14	C5	H15	106.460	H16	C6	H17	107.875
H16	C6	H18	107.868	H17	C6	H18	107.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/aug-cc-pVDZ

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: QCISD/aug-cc-pVDZ

States and conformations

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