CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-235.323275
Energy at 298.15K	-235.314375
HF Energy	-234.172907
Nuclear repulsion energy	228.212614

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3388	3388	27.88
2	A	3314	3314	6.86
3	A	3297	3297	34.99
4	A	3251	3251	70.62
5	A	3251	3251	105.58
6	A	3231	3231	39.31
7	A	3210	3210	8.05
8	A	3196	3196	8.17
9	A	3183	3183	27.54
10	A	3179	3179	101.31
11	A	3172	3172	4.12
12	A	3168	3168	9.40
13	A	1874	1874	10.02
14	A	1647	1647	3.22
15	A	1636	1636	0.64
16	A	1635	1635	5.26
17	A	1625	1625	0.48
18	A	1621	1621	2.25
19	A	1583	1583	1.29
20	A	1555	1555	1.53
21	A	1543	1543	0.90
22	A	1484	1484	0.32
23	A	1450	1450	0.41
24	A	1433	1433	0.03
25	A	1429	1429	0.52
26	A	1384	1384	6.86
27	A	1357	1357	0.05
28	A	1297	1297	0.20
29	A	1218	1218	2.15
30	A	1143	1143	9.90
31	A	1131	1131	0.21
32	A	1119	1119	3.08
33	A	1091	1091	0.45
34	A	1056	1056	45.04
35	A	1011	1011	2.06
36	A	995	995	0.53
37	A	961	961	1.06
38	A	855	855	0.73
39	A	783	783	1.79
40	A	702	702	9.15
41	A	487	487	1.29
42	A	383	383	0.35
43	A	378	378	0.15
44	A	263	263	0.00
45	A	187	187	0.04
46	A	138	138	0.04
47	A	100	100	0.02
48	A	80	80	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38735.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38735.1 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 CBS-Q

A	B	C
0.43591	0.04173	0.04097

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.072	-0.170	-0.437
C2	2.040	-0.211	0.381
C3	0.773	0.585	0.225
C4	-0.472	-0.302	0.089
C5	-1.768	0.502	-0.029
C6	-3.007	-0.383	-0.167
H7	3.080	0.467	-1.308
H8	3.951	-0.768	-0.267
H9	2.085	-0.867	1.240
H10	0.650	1.235	1.092
H11	0.855	1.237	-0.643
H12	-0.358	-0.945	-0.784
H13	-0.536	-0.967	0.951
H14	-1.877	1.143	0.846
H15	-1.703	1.169	-0.889
H16	-3.911	0.216	-0.250
H17	-2.944	-1.012	-1.053
H18	-3.121	-1.038	0.695

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3171	2.5084	3.5849	4.9033	6.0884	1.0787	1.0772	2.0666	3.1905	2.6336	3.5332	3.9472	5.2781	4.9791	6.9959	6.1061	6.3551
C2	1.3171		1.5046	2.5307	3.8961	5.0798	2.0956	2.0935	1.0816	2.1285	2.1330	2.7652	2.7451	4.1705	4.1862	5.9998	5.2485	5.2368
C3	2.5084	1.5046		1.5342	2.5550	3.9212	2.7720	3.4892	2.2045	1.0914	1.0885	2.1527	2.1566	2.7783	2.7763	4.7222	4.2428	4.2448
C4	3.5849	2.5307	1.5342		1.5296	2.5492	3.8930	4.4617	2.8599	2.1510	2.1601	1.0898	1.0908	2.1527	2.1524	3.4944	2.8147	2.8157
C5	4.9033	3.8961	2.5550	1.5296		1.5283	5.0139	5.8634	4.2810	2.7644	2.7930	2.1562	2.1530	1.0901	1.0900	2.1730	2.1734	2.1736
C6	6.0884	5.0798	3.9212	2.5492	1.5283		6.2506	6.9693	5.3044	4.1922	4.2152	2.7771	2.7740	2.1519	2.1515	1.0876	1.0884	1.0885
H7	1.0787	2.0956	2.7720	3.8930	5.0139	6.2506		1.8350	3.0427	3.5010	2.4464	3.7528	4.4981	5.4465	4.8519	7.0748	6.2083	6.6877
H8	1.0772	2.0935	3.4892	4.4617	5.8634	6.9693	1.8350		2.4008	4.0943	3.7079	4.3434	4.6540	6.2337	6.0087	7.9235	6.9444	7.1425
H9	2.0666	1.0816	2.2045	2.8599	4.2810	5.3044	3.0427	2.4008		2.5498	3.0796	3.1725	2.6387	4.4599	4.7976	6.2721	5.5288	5.2371
H10	3.1905	2.1285	1.0914	2.1510	2.7644	4.1922	3.5010	4.0943	2.5498		1.7473	3.0473	2.5056	2.5403	3.0759	4.8621	4.7509	4.4210
H11	2.6336	2.1330	1.0885	2.1601	2.7930	4.2152	2.4464	3.7079	3.0796	1.7473		2.5005	3.0557	3.1128	2.5706	4.8903	4.4348	4.7727
H12	3.5332	2.7652	2.1527	1.0898	2.1562	2.7771	3.7528	4.3434	3.1725	3.0473	2.5005		1.7437	3.0528	2.5071	3.7757	2.6014	3.1352
H13	3.9472	2.7451	2.1566	1.0908	2.1530	2.7740	4.4981	4.6540	2.6387	2.5056	3.0557	1.7437		2.5025	3.0507	3.7723	3.1331	2.5986
H14	5.2781	4.1705	2.7783	2.1527	1.0901	2.1519	5.4465	6.2337	4.4599	2.5403	3.1128	3.0528	2.5025		1.7430	2.4893	3.0642	2.5155
H15	4.9791	4.1862	2.7763	2.1524	1.0900	2.1515	4.8519	6.0087	4.7976	3.0759	2.5706	2.5071	3.0507	1.7430		2.4885	2.5152	3.0640
H16	6.9959	5.9998	4.7222	3.4944	2.1730	1.0876	7.0748	7.9235	6.2721	4.8621	4.8903	3.7757	3.7723	2.4893	2.4885		1.7572	1.7572
H17	6.1061	5.2485	4.2428	2.8147	2.1734	1.0884	6.2083	6.9444	5.5288	4.7509	4.4348	2.6014	3.1331	3.0642	2.5152	1.7572		1.7566
H18	6.3551	5.2368	4.2448	2.8157	2.1736	1.0885	6.6877	7.1425	5.2371	4.4210	4.7727	3.1352	2.5986	2.5155	3.0640	1.7572	1.7566

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	125.354	C1	C2	H9	118.658
C2	C1	H7	121.706	C2	C1	H8	121.619
C2	C3	C4	112.769	C2	C3	H10	109.109
C2	C3	H11	109.641	C3	C2	H9	115.987
C3	C4	C5	113.011	C3	C4	H12	109.075
C3	C4	H13	109.319	C4	C3	H10	108.845
C4	C3	H11	109.724	C4	C5	C6	112.955
C4	C5	H14	109.372	C4	C5	H15	109.353
C5	C4	H12	109.668	C5	C4	H13	109.352
C5	C6	H16	111.225	C5	C6	H17	111.206
C5	C6	H18	111.216	C6	C5	H14	109.400
C6	C5	H15	109.371	H7	C1	H8	116.675
H10	C3	H11	106.555	H12	C4	H13	106.186
H14	C5	H15	106.163	H16	C6	H17	107.714
H16	C6	H18	107.705	H17	C6	H18	107.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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