CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-234.861903
Energy at 298.15K	-234.874463
HF Energy	-234.176475
Nuclear repulsion energy	231.531505

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	3274	3024	58.30
2	A	3249	3001	19.27
3	A	3244	2996	55.64
4	A	3228	2982	1.65
5	A	3165	2924	1.02
6	A	3159	2918	3.73
7	A	1857	1715	0.42
8	A	1610	1487	8.96
9	A	1597	1475	3.19
10	A	1593	1472	0.13
11	A	1513	1397	0.08
12	A	1443	1333	0.31
13	A	1385	1279	0.03
14	A	1355	1251	0.27
15	A	1162	1073	0.57
16	A	1140	1053	0.88
17	A	1087	1004	0.01
18	A	1066	984	1.18
19	A	894	826	1.09
20	A	822	759	0.76
21	A	542	500	0.25
22	A	325	300	0.00
23	A	217	201	0.00
24	A	209	193	0.03
25	A	48	45	0.01
26	B	3250	3002	50.30
27	B	3246	2998	40.25
28	B	3240	2992	0.94
29	B	3213	2968	6.24
30	B	3164	2922	60.21
31	B	3157	2916	53.69
32	B	1605	1483	2.89
33	B	1597	1475	7.31
34	B	1586	1465	1.17
35	B	1532	1415	2.32
36	B	1513	1397	4.04
37	B	1420	1312	12.05
38	B	1364	1260	0.09
39	B	1251	1156	0.13
40	B	1168	1078	7.68
41	B	1103	1019	2.26
42	B	964	891	5.69
43	B	857	792	5.01
44	B	805	744	30.42
45	B	590	545	5.56
46	B	380	351	0.88
47	B	250	231	0.04
48	B	46	42	0.06

Unscaled Zero Point Vibrational Energy (zpe) 38241.6 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 35323.7 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
0.29083	0.05058	0.04826

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

Geometric Data calculated at CID/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.664	0.845
C2	-0.004	-0.664	0.845
C3	-0.004	1.593	-0.334
C4	0.004	-1.593	-0.334
C5	-1.263	2.460	-0.368
C6	1.263	-2.460	-0.368
H7	0.001	1.162	1.809
H8	-0.001	-1.162	1.809
H9	0.085	1.042	-1.267
H10	-0.085	-1.042	-1.267
H11	0.873	2.242	-0.276
H12	-0.873	-2.242	-0.276
H13	-1.236	3.158	-1.204
H14	-2.153	1.842	-0.470
H15	-1.363	3.040	0.548
H16	1.236	-3.158	-1.204
H17	2.153	-1.842	-0.470
H18	1.363	-3.040	0.548

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3281	1.5010	2.5466	2.5103	3.5798	1.0847	2.0649	2.1467	2.7159	2.1213	3.2357	3.4573	2.7874	2.7571	4.5078	3.5534	3.9564
C2	1.3281		2.5466	1.5010	3.5798	2.5103	2.0649	1.0847	2.7159	2.1467	3.2357	2.1213	4.5078	3.5534	3.9564	3.4573	2.7874	2.7571
C3	1.5010	2.5466		3.1867	1.5283	4.2466	2.1851	3.4904	1.0875	2.7964	1.0921	3.9329	2.1728	2.1675	2.1718	4.9867	4.0588	4.9105
C4	2.5466	1.5010	3.1867		4.2466	1.5283	3.4904	2.1851	2.7964	1.0875	3.9329	1.0921	4.9867	4.0588	4.9105	2.1728	2.1675	2.1718
C5	2.5103	3.5798	1.5283	4.2466		5.5299	2.8320	4.4101	2.1526	3.8019	2.1482	4.7189	1.0889	1.0885	1.0893	6.2045	5.4939	6.1628
C6	3.5798	2.5103	4.2466	1.5283	5.5299		4.4101	2.8320	3.8019	2.1526	4.7189	2.1482	6.2045	5.4939	6.1628	1.0889	1.0885	1.0893
H7	1.0847	2.0649	2.1851	3.4904	2.8320	4.4101		2.3246	3.0786	3.7843	2.5036	4.0862	3.8191	3.2084	2.6411	5.4092	4.3411	4.5935
H8	2.0649	1.0847	3.4904	2.1851	4.4101	2.8320	2.3246		3.7843	3.0786	4.0862	2.5036	5.4092	4.3411	4.5935	3.8191	3.2084	2.6411
H9	2.1467	2.7159	1.0875	2.7964	2.1526	3.8019	3.0786	3.7843		2.0902	1.7446	3.5611	2.4951	2.5068	3.0632	4.3547	3.6371	4.6460
H10	2.7159	2.1467	2.7964	1.0875	3.8019	2.1526	3.7843	3.0786	2.0902		3.5611	1.7446	4.3547	3.6371	4.6460	2.4951	2.5068	3.0632
H11	2.1213	3.2357	1.0921	3.9329	2.1482	4.7189	2.5036	4.0862	1.7446	3.5611		4.8117	2.4788	3.0581	2.5127	5.4910	4.2845	5.3681
H12	3.2357	2.1213	3.9329	1.0921	4.7189	2.1482	4.0862	2.5036	3.5611	1.7446	4.8117		5.4910	4.2845	5.3681	2.4788	3.0581	2.5127
H13	3.4573	4.5078	2.1728	4.9867	1.0889	6.2045	3.8191	5.4092	2.4951	4.3547	2.4788	5.4910		1.7640	1.7606	6.7818	6.0844	6.9449
H14	2.7874	3.5534	2.1675	4.0588	1.0885	5.4939	3.2084	4.3411	2.5068	3.6371	3.0581	4.2845	1.7640		1.7591	6.0844	5.6671	6.1018
H15	2.7571	3.9564	2.1718	4.9105	1.0893	6.1628	2.6411	4.5935	3.0632	4.6460	2.5127	5.3681	1.7606	1.7591		6.9449	6.1018	6.6628
H16	4.5078	3.4573	4.9867	2.1728	6.2045	1.0889	5.4092	3.8191	4.3547	2.4951	5.4910	2.4788	6.7818	6.0844	6.9449		1.7640	1.7606
H17	3.5534	2.7874	4.0588	2.1675	5.4939	1.0885	4.3411	3.2084	3.6371	2.5068	4.2845	3.0581	6.0844	5.6671	6.1018	1.7640		1.7591
H18	3.9564	2.7571	4.9105	2.1718	6.1628	1.0893	4.5935	2.6411	4.6460	3.0632	5.3681	2.5127	6.9449	6.1018	6.6628	1.7606	1.7591

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	128.247	C1	C2	H8	117.344
C1	C3	C5	111.924	C1	C3	H9	111.048
C1	C3	H11	108.753	C2	C1	C3	128.247
C2	C1	H7	117.344	C2	C4	C6	111.924
C2	C4	H10	111.048	C2	C4	H12	108.753
C3	C1	H7	114.401	C3	C5	H13	111.126
C3	C5	H14	110.730	C3	C5	H15	111.024
C4	C2	H8	114.401	C4	C6	H16	111.126
C4	C6	H17	110.730	C4	C6	H18	111.024
C5	C3	H9	109.606	C5	C3	H11	108.993
C6	C4	H10	109.606	C6	C4	H12	108.993
H9	C3	H11	106.338	H10	C4	H12	106.338
H13	C5	H14	108.221	H13	C5	H15	107.856
H14	C5	H15	107.750	H16	C6	H17	108.221
H16	C6	H18	107.856	H17	C6	H18	107.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-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 ((Z)-hex-3-ene)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)