CCCBDB calculation results Page

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

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-234.588976
Energy at 298.15K	-234.601589
HF Energy	-234.082361
Nuclear repulsion energy	226.838329

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3310	3095	28.58
2	A	3229	3020	5.53
3	A	3209	3001	30.35
4	A	3182	2976	46.75
5	A	3180	2974	70.91
6	A	3148	2944	56.49
7	A	3125	2923	0.53
8	A	3115	2913	6.02
9	A	3107	2906	27.82
10	A	3096	2896	79.99
11	A	3089	2889	4.19
12	A	3083	2883	11.95
13	A	1790	1674	6.62
14	A	1612	1507	6.92
15	A	1599	1496	6.55
16	A	1599	1495	1.90
17	A	1593	1490	0.74
18	A	1587	1484	1.96
19	A	1550	1449	1.12
20	A	1520	1422	3.60
21	A	1482	1386	0.78
22	A	1449	1355	0.47
23	A	1410	1318	0.73
24	A	1398	1307	0.10
25	A	1389	1299	0.41
26	A	1368	1280	0.48
27	A	1331	1245	0.07
28	A	1276	1194	0.43
29	A	1192	1115	3.09
30	A	1121	1048	1.09
31	A	1115	1042	5.09
32	A	1079	1009	12.19
33	A	1071	1002	0.42
34	A	1014	948	48.39
35	A	998	933	7.09
36	A	981	918	0.61
37	A	944	882	1.54
38	A	851	796	0.84
39	A	770	720	2.90
40	A	680	636	10.76
41	A	481	450	0.85
42	A	376	352	0.40
43	A	372	348	0.07
44	A	248	232	0.00
45	A	181	170	0.02
46	A	129	121	0.05
47	A	94	88	0.01
48	A	75	70	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37796.7 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 35347.5 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 CID/6-31G

A	B	C
0.44621	0.04106	0.04032

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

Geometric Data calculated at CID/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.092	-0.178	-0.446
C2	2.052	-0.206	0.394
C3	0.778	0.593	0.226
C4	-0.475	-0.302	0.101
C5	-1.780	0.505	-0.038
C6	-3.026	-0.389	-0.169
H7	3.096	0.449	-1.332
H8	3.979	-0.778	-0.283
H9	2.091	-0.851	1.270
H10	0.650	1.266	1.085
H11	0.861	1.229	-0.663
H12	-0.357	-0.960	-0.769
H13	-0.545	-0.957	0.980
H14	-1.889	1.163	0.833
H15	-1.704	1.160	-0.915
H16	-3.936	0.211	-0.268
H17	-2.951	-1.035	-1.050
H18	-3.140	-1.031	0.710

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3372	2.5299	3.6110	4.9363	6.1282	1.0856	1.0837	2.0975	3.2243	2.6472	3.5512	3.9830	5.3152	5.0013	7.0407	6.1332	6.3950
C2	1.3372		1.5124	2.5458	3.9207	5.1126	2.1207	2.1215	1.0890	2.1470	2.1436	2.7793	2.7657	4.1953	4.2052	6.0384	5.2726	5.2661
C3	2.5299	1.5124		1.5452	2.5732	3.9490	2.7966	3.5194	2.2128	1.0986	1.0970	2.1658	2.1722	2.7947	2.7904	4.7551	4.2644	4.2684
C4	3.6110	2.5458	1.5452		1.5401	2.5668	3.9205	4.4964	2.8729	2.1662	2.1710	1.0971	1.0981	2.1640	2.1631	3.5177	2.8267	2.8286
C5	4.9363	3.9207	2.5732	1.5401		1.5391	5.0448	5.9055	4.3048	2.7825	2.8084	2.1687	2.1673	1.0973	1.0972	2.1879	2.1830	2.1832
C6	6.1282	5.1126	3.9490	2.5668	1.5391		6.2877	7.0175	5.3359	4.2217	4.2390	2.7948	2.7932	2.1690	2.1684	1.0938	1.0947	1.0948
H7	1.0856	2.1207	2.7966	3.9205	5.0448	6.2877		1.8410	3.0775	3.5348	2.4603	3.7715	4.5359	5.4820	4.8703	7.1156	6.2327	6.7261
H8	1.0837	2.1215	3.5194	4.4964	5.9055	7.0175	1.8410		2.4456	4.1396	3.7287	4.3676	4.7002	6.2816	6.0382	7.9768	6.9776	7.1923
H9	2.0975	1.0890	2.2128	2.8729	4.3048	5.3359	3.0775	2.4456		2.5677	3.0949	3.1880	2.6536	4.4824	4.8187	6.3099	5.5531	5.2635
H10	3.2243	2.1470	1.0986	2.1662	2.7825	4.2217	3.5348	4.1396	2.5677		1.7614	3.0668	2.5254	2.5537	3.0903	4.8956	4.7765	4.4468
H11	2.6472	2.1436	1.0970	2.1710	2.8084	4.2390	2.4603	3.7287	3.0949	1.7614		2.5071	3.0745	3.1314	2.5779	4.9190	4.4501	4.7953
H12	3.5512	2.7793	2.1658	1.0971	2.1687	2.7948	3.7715	4.3676	3.1880	3.0668	2.5071		1.7590	3.0695	2.5158	3.7986	2.6102	3.1520
H13	3.9830	2.7657	2.1722	1.0981	2.1673	2.7932	4.5359	4.7002	2.6536	2.5254	3.0745	1.7590		2.5149	3.0683	3.7975	3.1489	2.6100
H14	5.3152	4.1953	2.7947	2.1640	1.0973	2.1690	5.4820	6.2816	4.4824	2.5537	3.1314	3.0695	2.5149		1.7575	2.5109	3.0825	2.5282
H15	5.0013	4.2052	2.7904	2.1631	1.0972	2.1684	4.8703	6.0382	4.8187	3.0903	2.5779	2.5158	3.0683	1.7575		2.5096	2.5279	3.0823
H16	7.0407	6.0384	4.7551	3.5177	2.1879	1.0938	7.1156	7.9768	6.3099	4.8956	4.9190	3.7986	3.7975	2.5109	2.5096		1.7702	1.7701
H17	6.1332	5.2726	4.2644	2.8267	2.1830	1.0947	6.2327	6.9776	5.5531	4.7765	4.4501	2.6102	3.1489	3.0825	2.5279	1.7702		1.7697
H18	6.3950	5.2661	4.2684	2.8286	2.1832	1.0948	6.7261	7.1923	5.2635	4.4468	4.7953	3.1520	2.6100	2.5282	3.0823	1.7701	1.7697

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	125.086	C1	C2	H9	119.310
C2	C1	H7	121.814	C2	C1	H8	122.055
C2	C3	C4	112.733	C2	C3	H10	109.611
C2	C3	H11	109.439	C3	C2	H9	115.601
C3	C4	C5	113.024	C3	C4	H12	108.920
C3	C4	H13	109.359	C4	C3	H10	108.863
C4	C3	H11	109.326	C4	C5	C6	112.938
C4	C5	H14	109.116	C4	C5	H15	109.056
C5	C4	H12	109.495	C5	C4	H13	109.327
C5	C6	H16	111.269	C5	C6	H17	110.827
C5	C6	H18	110.841	C6	C5	H14	109.569
C6	C5	H15	109.528	H7	C1	H8	116.131
H10	C3	H11	106.686	H12	C4	H13	106.506
H14	C5	H15	106.422	H16	C6	H17	107.961
H16	C6	H18	107.954	H17	C6	H18	107.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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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All results from a given calculation for C6H12 (hex-1-ene)

using model chemistry: CID/6-31G

States and conformations

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