CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-231.732576
Energy at 298.15K	-231.744714
HF Energy	-231.394392
Nuclear repulsion energy	224.348329

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3211	0.59
2	A	3554	3160	5.07
3	A	3553	3159	3.57
4	A	3521	3130	11.44
5	A	3512	3122	0.42
6	A	3506	3117	1.38
7	A	3501	3112	1.96
8	A	3456	3072	6.00
9	A	3404	3026	11.50
10	A	3400	3022	1.11
11	A	3391	3014	2.84
12	A	3373	2999	3.81
13	A	1826	1623	0.17
14	A	1746	1552	0.21
15	A	1737	1544	1.44
16	A	1733	1541	0.13
17	A	1718	1527	0.24
18	A	1707	1518	0.48
19	A	1626	1445	0.57
20	A	1616	1436	0.44
21	A	1591	1414	2.97
22	A	1520	1351	0.81
23	A	1476	1312	0.04
24	A	1459	1297	0.02
25	A	1435	1276	1.08
26	A	1412	1255	22.01
27	A	1394	1239	0.20
28	A	1317	1171	0.14
29	A	1249	1110	0.89
30	A	1184	1053	0.03
31	A	1156	1028	1.01
32	A	1145	1018	0.14
33	A	1135	1008	3.08
34	A	1040	925	0.74
35	A	1012	900	0.34
36	A	1003	891	1.15
37	A	995	885	11.97
38	A	879	782	0.18
39	A	798	710	3.47
40	A	684	608	3.49
41	A	471	419	0.45
42	A	375	333	0.07
43	A	371	329	0.04
44	A	241	215	0.00
45	A	179	159	0.02
46	A	126	112	0.02
47	A	93	83	0.00
48	A	68	61	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40651.8 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 36135.4 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/STO-3G

A	B	C
0.42705	0.04036	0.03965

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.106	-0.205	-0.461
C2	2.081	-0.189	0.414
C3	0.785	0.620	0.217
C4	-0.476	-0.307	0.117
C5	-1.796	0.513	-0.060
C6	-3.052	-0.406	-0.159
H7	3.081	0.383	-1.389
H8	4.010	-0.802	-0.281
H9	2.140	-0.793	1.334
H10	0.649	1.316	1.069
H11	0.868	1.231	-0.702
H12	-0.355	-0.998	-0.739
H13	-0.548	-0.926	1.031
H14	-1.914	1.205	0.795
H15	-1.722	1.132	-0.974
H16	-3.967	0.197	-0.283
H17	-2.969	-1.089	-1.022
H18	-3.162	-1.017	0.753

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3481	2.5555	3.6302	4.9709	6.1689	1.0985	1.0981	2.1215	3.2695	2.6706	3.5626	4.0128	5.3635	5.0360	7.0875	6.1647	6.4362
C2	1.3481		1.5406	2.5770	3.9684	5.1692	2.1394	2.1403	1.1023	2.1776	2.1757	2.8145	2.7994	4.2479	4.2582	6.1007	5.3265	5.3186
C3	2.5555	1.5406		1.5679	2.5978	3.9891	2.8122	3.5601	2.2546	1.1084	1.1066	2.1983	2.1976	2.8209	2.8218	4.7971	4.3062	4.3059
C4	3.6302	2.5770	1.5679		1.5636	2.5923	3.9238	4.5308	2.9265	2.1924	2.2003	1.1068	1.1069	2.1936	2.1936	3.5501	2.8498	2.8500
C5	4.9709	3.9684	2.5978	1.5636		1.5592	5.0566	5.9571	4.3755	2.8109	2.8326	2.1952	2.1950	1.1067	1.1067	2.2056	2.2058	2.2059
C6	6.1689	5.1692	3.9891	2.5923	1.5592		6.3046	7.0738	5.4164	4.2630	4.2824	2.8207	2.8205	2.1912	2.1910	1.1035	1.1034	1.1034
H7	1.0985	2.1394	2.8122	3.9238	5.0566	6.3046		1.8693	3.1114	3.5811	2.4680	3.7604	4.5543	5.5131	4.8786	7.1372	6.2372	6.7470
H8	1.0981	2.1403	3.5601	4.5308	5.9571	7.0738	1.8693		2.4705	4.1956	3.7665	4.3937	4.7449	6.3465	6.0889	8.0397	7.0236	7.2490
H9	2.1215	1.1023	2.2546	2.9265	4.3755	5.4164	3.1114	2.4705		2.5965	3.1405	3.2508	2.7087	4.5518	4.8939	6.3954	5.6338	5.3385
H10	3.2695	2.1776	1.1084	2.1924	2.8109	4.2630	3.5811	4.1956	2.5965		1.7862	3.1039	2.5418	2.5802	3.1354	4.9394	4.8216	4.4795
H11	2.6706	2.1757	1.1066	2.2003	2.8326	4.2824	2.4680	3.7665	3.1405	1.7862		2.5434	3.1083	3.1588	2.6056	4.9623	4.4951	4.8382
H12	3.5626	2.8145	2.1983	1.1068	2.1952	2.8207	3.7604	4.3937	3.2508	3.1039	2.5434		1.7823	3.1041	2.5419	3.8317	2.6300	3.1785
H13	4.0128	2.7994	2.1976	1.1069	2.1950	2.8205	4.5543	4.7449	2.7087	2.5418	3.1083	1.7823		2.5416	3.1041	3.8315	3.1782	2.6299
H14	5.3635	4.2479	2.8209	2.1936	1.1067	2.1912	5.5131	6.3465	4.5518	2.5802	3.1588	3.1041	2.5416		1.7812	2.5293	3.1108	2.5484
H15	5.0360	4.2582	2.8218	2.1936	1.1067	2.1910	4.8786	6.0889	4.8939	3.1354	2.6056	2.5419	3.1041	1.7812		2.5290	2.5481	3.1107
H16	7.0875	6.1007	4.7971	3.5501	2.2056	1.1035	7.1372	8.0397	6.3954	4.9394	4.9623	3.8317	3.8315	2.5293	2.5290		1.7879	1.7879
H17	6.1647	5.3265	4.3062	2.8498	2.2058	1.1034	6.2372	7.0236	5.6338	4.8216	4.4951	2.6300	3.1782	3.1108	2.5481	1.7879		1.7871
H18	6.4362	5.3186	4.3059	2.8500	2.2059	1.1034	6.7470	7.2490	5.3385	4.4795	4.8382	3.1785	2.6299	2.5484	3.1107	1.7879	1.7871

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	124.280	C1	C2	H9	119.608
C2	C1	H7	121.622	C2	C1	H8	121.738
C2	C3	C4	111.996	C2	C3	H10	109.500
C2	C3	H11	109.454	C3	C2	H9	116.108
C3	C4	C5	112.110	C3	C4	H12	109.339
C3	C4	H13	109.275	C4	C3	H10	108.792
C4	C3	H11	109.499	C4	C5	C6	112.226
C4	C5	H14	109.269	C4	C5	H15	109.275
C5	C4	H12	109.386	C5	C4	H13	109.368
C5	C6	H16	110.693	C5	C6	H17	110.719
C5	C6	H18	110.725	C6	C5	H14	109.389
C6	C5	H15	109.376	H7	C1	H8	116.639
H10	C3	H11	107.491	H12	C4	H13	107.240
H14	C5	H15	107.174	H16	C6	H17	108.225
H16	C6	H18	108.226	H17	C6	H18	108.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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