CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.387709
Energy at 298.15K	-235.400200
HF Energy	-234.259686
Nuclear repulsion energy	229.947865

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 MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3112	11.88
2	A	3201	3039	3.04
3	A	3183	3022	16.38
4	A	3164	3004	28.76
5	A	3158	2999	38.94
6	A	3126	2967	40.14
7	A	3109	2952	0.51
8	A	3094	2937	7.40
9	A	3088	2932	39.22
10	A	3084	2928	34.86
11	A	3074	2918	10.22
12	A	3067	2912	5.25
13	A	1713	1626	9.83
14	A	1533	1455	6.80
15	A	1528	1451	7.43
16	A	1520	1443	2.50
17	A	1506	1430	0.76
18	A	1497	1422	2.55
19	A	1472	1397	1.36
20	A	1424	1352	3.44
21	A	1406	1335	0.24
22	A	1361	1292	0.65
23	A	1348	1280	0.57
24	A	1332	1265	0.18
25	A	1326	1259	0.37
26	A	1276	1211	0.93
27	A	1261	1198	0.15
28	A	1210	1149	0.29
29	A	1145	1087	2.71
30	A	1105	1049	0.20
31	A	1067	1013	3.62
32	A	1055	1001	6.00
33	A	1042	990	11.54
34	A	963	914	7.82
35	A	958	910	30.06
36	A	935	888	1.75
37	A	922	876	1.34
38	A	804	764	0.80
39	A	748	710	2.73
40	A	667	633	10.54
41	A	458	435	1.02
42	A	364	346	0.04
43	A	359	341	0.57
44	A	262	249	0.00
45	A	177	168	0.03
46	A	130	123	0.05
47	A	94	89	0.02
48	A	74	71	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36832.9 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34969.2 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 MP2=FULL/cc-pVTZ

A	B	C
0.44309	0.04264	0.04186

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.025	-0.246	-0.440
C2	2.017	-0.142	0.421
C3	0.766	0.623	0.173
C4	-0.461	-0.277	0.126
C5	-1.751	0.493	-0.081
C6	-2.966	-0.414	-0.135
H7	2.993	0.259	-1.392
H8	3.900	-0.831	-0.215
H9	2.083	-0.664	1.365
H10	0.624	1.362	0.962
H11	0.854	1.170	-0.764
H12	-0.337	-1.004	-0.674
H13	-0.526	-0.845	1.053
H14	-1.867	1.217	0.724
H15	-1.679	1.066	-1.003
H16	-3.881	0.150	-0.284
H17	-2.876	-1.128	-0.948
H18	-3.066	-0.977	0.789

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3299	2.4974	3.5323	4.8463	6.0010	1.0782	1.0763	2.0788	3.2123	2.6120	3.4543	3.8993	5.2370	4.9161	6.9192	5.9886	6.2571
C2	1.3299		1.4881	2.4996	3.8544	5.0212	2.0980	2.1031	1.0805	2.1210	2.1167	2.7357	2.7137	4.1263	4.1417	5.9474	5.1762	5.1646
C3	2.4974	1.4881		1.5221	2.5327	3.8848	2.7463	3.4769	2.1943	1.0901	1.0885	2.1401	2.1450	2.7542	2.7489	4.6928	4.1936	4.1978
C4	3.5323	2.4996	1.5221		1.5162	2.5217	3.8108	4.4095	2.8564	2.1355	2.1482	1.0888	1.0896	2.1361	2.1361	3.4705	2.7769	2.7776
C5	4.8463	3.8544	2.5327	1.5162		1.5167	4.9270	5.8055	4.2582	2.7352	2.7767	2.1430	2.1397	1.0884	1.0883	2.1668	2.1556	2.1557
C6	6.0010	5.0212	3.8848	2.5217	1.5167		6.1266	6.8788	5.2729	4.1518	4.1824	2.7478	2.7473	2.1452	2.1449	1.0853	1.0864	1.0865
H7	1.0782	2.0980	2.7463	3.8108	4.9270	6.1266		1.8434	3.0467	3.5171	2.4077	3.6326	4.4255	5.3860	4.7568	6.9631	6.0469	6.5571
H8	1.0763	2.1031	3.4769	4.4095	5.8055	6.8788	1.8434		2.4132	4.1144	3.6854	4.2652	4.6045	6.1912	5.9453	7.8428	6.8223	7.0397
H9	2.0788	1.0805	2.1943	2.8564	4.2582	5.2729	3.0467	2.4132		2.5299	3.0674	3.1830	2.6345	4.4220	4.7707	6.2413	5.4920	5.1910
H10	3.2123	2.1210	1.0901	2.1355	2.7352	4.1518	3.5171	4.1144	2.5299		1.7518	3.0327	2.4910	2.5061	3.0415	4.8281	4.7008	4.3720
H11	2.6120	2.1167	1.0885	2.1482	2.7767	4.1824	2.4077	3.6854	3.0674	1.7518		2.4798	3.0446	3.1015	2.5463	4.8671	4.3850	4.7315
H12	3.4543	2.7357	2.1401	1.0888	2.1430	2.7478	3.6326	4.2652	3.1830	3.0327	2.4798		1.7453	3.0375	2.4890	3.7476	2.5571	3.0972
H13	3.8993	2.7137	2.1450	1.0896	2.1397	2.7473	4.4255	4.6045	2.6345	2.4910	3.0446	1.7453		2.4817	3.0354	3.7459	3.0995	2.5569
H14	5.2370	4.1263	2.7542	2.1361	1.0884	2.1452	5.3860	6.1912	4.4220	2.5061	3.1015	3.0375	2.4817		1.7437	2.4917	3.0516	2.5007
H15	4.9161	4.1417	2.7489	2.1361	1.0883	2.1449	4.7568	5.9453	4.7707	3.0415	2.5463	2.4890	3.0354	1.7437		2.4910	2.5005	3.0514
H16	6.9192	5.9474	4.6928	3.4705	2.1668	1.0853	6.9631	7.8428	6.2413	4.8281	4.8671	3.7476	3.7459	2.4917	2.4910		1.7564	1.7564
H17	5.9886	5.1762	4.1936	2.7769	2.1556	1.0864	6.0469	6.8223	5.4920	4.7008	4.3850	2.5571	3.0995	3.0516	2.5005	1.7564		1.7541
H18	6.2571	5.1646	4.1978	2.7776	2.1557	1.0865	6.5571	7.0397	5.1910	4.3720	4.7315	3.0972	2.5569	2.5007	3.0514	1.7564	1.7541

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	124.704	C1	C2	H9	118.817
C2	C1	H7	120.844	C2	C1	H8	121.497
C2	C3	C4	112.266	C2	C3	H10	109.736
C2	C3	H11	109.492	C3	C2	H9	116.462
C3	C4	C5	112.936	C3	C4	H12	108.976
C3	C4	H13	109.316	C4	C3	H10	108.537
C4	C3	H11	109.623	C4	C5	C6	112.492
C4	C5	H14	109.089	C4	C5	H15	109.091
C5	C4	H12	109.612	C5	C4	H13	109.303
C5	C6	H16	111.691	C5	C6	H17	110.715
C5	C6	H18	110.724	C6	C5	H14	109.772
C6	C5	H15	109.750	H7	C1	H8	117.659
H10	C3	H11	107.044	H12	C4	H13	106.493
H14	C5	H15	106.461	H16	C6	H17	107.951
H16	C6	H18	107.944	H17	C6	H18	107.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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