CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-235.205653
Energy at 298.15K	-235.218058
HF Energy	-234.233750
Nuclear repulsion energy	227.457506

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3093	20.40
2	A	3158	3013	5.55
3	A	3146	3001	24.98
4	A	3121	2978	42.45
5	A	3118	2975	68.67
6	A	3093	2951	46.47
7	A	3076	2935	1.36
8	A	3062	2922	2.92
9	A	3045	2905	30.83
10	A	3042	2902	76.09
11	A	3034	2894	8.02
12	A	3031	2892	2.49
13	A	1717	1638	7.85
14	A	1532	1462	4.98
15	A	1522	1452	5.98
16	A	1520	1450	1.26
17	A	1511	1442	0.61
18	A	1506	1436	1.74
19	A	1471	1403	1.22
20	A	1441	1375	2.17
21	A	1432	1366	0.45
22	A	1375	1312	0.40
23	A	1348	1286	0.49
24	A	1332	1271	0.18
25	A	1325	1264	0.57
26	A	1281	1222	3.49
27	A	1267	1208	0.07
28	A	1213	1158	0.24
29	A	1144	1091	1.81
30	A	1096	1045	0.17
31	A	1059	1011	2.68
32	A	1049	1001	1.55
33	A	1019	973	15.96
34	A	954	910	0.63
35	A	934	891	0.66
36	A	919	877	32.24
37	A	918	876	4.35
38	A	806	769	0.62
39	A	740	706	1.48
40	A	646	616	9.52
41	A	458	437	0.88
42	A	360	344	0.10
43	A	358	342	0.49
44	A	246	234	0.00
45	A	175	167	0.03
46	A	124	118	0.03
47	A	89	85	0.01
48	A	75	71	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36562.1 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 34883.9 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/6-311G**

A	B	C
0.44051	0.04155	0.04081

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.070	-0.205	-0.449
C2	2.041	-0.183	0.409
C3	0.773	0.608	0.208
C4	-0.470	-0.291	0.112
C5	-1.772	0.502	-0.054
C6	-3.005	-0.402	-0.158
H7	3.053	0.381	-1.367
H8	3.957	-0.805	-0.261
H9	2.093	-0.786	1.318
H10	0.642	1.308	1.047
H11	0.860	1.214	-0.705
H12	-0.349	-0.979	-0.737
H13	-0.538	-0.915	1.015
H14	-1.886	1.187	0.797
H15	-1.697	1.129	-0.954
H16	-3.923	0.186	-0.279
H17	-2.920	-1.078	-1.018
H18	-3.113	-1.017	0.744

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3397	2.5233	3.5852	4.9086	6.0852	1.0886	1.0869	2.1015	3.2284	2.6388	3.5170	3.9579	5.2966	4.9758	7.0054	6.0798	6.3492
C2	1.3397		1.5082	2.5312	3.9014	5.0829	2.1201	2.1222	1.0920	2.1422	2.1421	2.7673	2.7487	4.1777	4.1899	6.0147	5.2393	5.2321
C3	2.5233	1.5082		1.5372	2.5604	3.9282	2.7799	3.5142	2.2174	1.1005	1.0987	2.1611	2.1661	2.7848	2.7791	4.7397	4.2409	4.2465
C4	3.5852	2.5312	1.5372		1.5327	2.5518	3.8794	4.4722	2.8755	2.1600	2.1679	1.0995	1.1004	2.1585	2.1580	3.5070	2.8103	2.8130
C5	4.9086	3.9014	2.5604	1.5327		1.5327	5.0014	5.8789	4.2980	2.7724	2.8025	2.1640	2.1618	1.0993	1.0993	2.1856	2.1779	2.1780
C6	6.0852	5.0829	3.9282	2.5518	1.5327		6.2271	6.9744	5.3212	4.2041	4.2247	2.7794	2.7799	2.1657	2.1652	1.0963	1.0971	1.0972
H7	1.0886	2.1201	2.7799	3.8794	5.0014	6.2271		1.8558	3.0809	3.5354	2.4378	3.7174	4.4998	5.4524	4.8265	7.0626	6.1586	6.6657
H8	1.0869	2.1222	3.5142	4.4722	5.8789	6.9744	1.8558		2.4432	4.1426	3.7232	4.3353	4.6736	6.2631	6.0154	7.9414	6.9237	7.1442
H9	2.1015	1.0920	2.2174	2.8755	4.2980	5.3212	3.0809	2.4432		2.5613	3.1002	3.1971	2.6511	4.4714	4.8158	6.2991	5.5380	5.2425
H10	3.2284	2.1422	1.1005	2.1600	2.7724	4.2041	3.5354	4.1426	2.5613		1.7678	3.0647	2.5167	2.5430	3.0832	4.8834	4.7583	4.4266
H11	2.6388	2.1421	1.0987	2.1679	2.8025	4.2247	2.4378	3.7232	3.1002	1.7678		2.5043	3.0734	3.1301	2.5704	4.9100	4.4315	4.7813
H12	3.5170	2.7673	2.1611	1.0995	2.1640	2.7794	3.7174	4.3353	3.1971	3.0647	2.5043		1.7634	3.0677	2.5120	3.7868	2.5885	3.1363
H13	3.9579	2.7487	2.1661	1.1004	2.1618	2.7799	4.4998	4.6736	2.6511	2.5167	3.0734	1.7634		2.5071	3.0660	3.7873	3.1359	2.5915
H14	5.2966	4.1777	2.7848	2.1585	1.0993	2.1657	5.4524	6.2631	4.4714	2.5430	3.1301	3.0677	2.5071		1.7625	2.5115	3.0815	2.5233
H15	4.9758	4.1899	2.7791	2.1580	1.0993	2.1652	4.8265	6.0154	4.8158	3.0832	2.5704	2.5120	3.0660	1.7625		2.5094	2.5241	3.0812
H16	7.0054	6.0147	4.7397	3.5070	2.1856	1.0963	7.0626	7.9414	6.2991	4.8834	4.9100	3.7868	3.7873	2.5115	2.5094		1.7747	1.7746
H17	6.0798	5.2393	4.2409	2.8103	2.1779	1.0971	6.1586	6.9237	5.5380	4.7583	4.4315	2.5885	3.1359	3.0815	2.5241	1.7747		1.7734
H18	6.3492	5.2321	4.2465	2.8130	2.1780	1.0972	6.6657	7.1442	5.2425	4.4266	4.7813	3.1363	2.5915	2.5233	3.0812	1.7746	1.7734

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	124.644	C1	C2	H9	119.235
C2	C1	H7	121.284	C2	C1	H8	121.633
C2	C3	C4	112.425	C2	C3	H10	109.405
C2	C3	H11	109.512	C3	C2	H9	116.114
C3	C4	C5	113.031	C3	C4	H12	108.963
C3	C4	H13	109.298	C4	C3	H10	108.816
C4	C3	H11	109.534	C4	C5	C6	112.707
C4	C5	H14	109.083	C4	C5	H15	109.047
C5	C4	H12	109.502	C5	C4	H13	109.277
C5	C6	H16	111.396	C5	C6	H17	110.726
C5	C6	H18	110.736	C6	C5	H14	109.640
C6	C5	H15	109.602	H7	C1	H8	117.082
H10	C3	H11	106.998	H12	C4	H13	106.564
H14	C5	H15	106.573	H16	C6	H17	108.014
H16	C6	H18	108.003	H17	C6	H18	107.832

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-311G**

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/6-311G**

States and conformations

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