CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-233.495228
Energy at 298.15K	-233.507578
HF Energy	-232.878937
Nuclear repulsion energy	229.523785

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 CCD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3041	61.16
2	A	3112	3025	4.87
3	A	3105	3019	38.23
4	A	3090	3005	3.77
5	A	3038	2954	3.89
6	A	3036	2952	0.10
7	A	1716	1668	0.03
8	A	1586	1542	10.16
9	A	1581	1537	2.96
10	A	1576	1532	0.09
11	A	1475	1434	0.02
12	A	1394	1355	0.00
13	A	1348	1311	0.16
14	A	1325	1288	0.23
15	A	1127	1096	0.86
16	A	1116	1085	2.07
17	A	1015	987	0.71
18	A	985	958	0.35
19	A	837	814	1.94
20	A	792	770	0.39
21	A	531	516	0.52
22	A	323	315	0.00
23	A	215	209	0.01
24	A	195	189	0.04
25	A	30	30	0.00
26	B	3111	3025	70.87
27	B	3103	3017	4.85
28	B	3097	3011	3.87
29	B	3077	2992	3.87
30	B	3036	2952	26.77
31	B	3035	2951	51.79
32	B	1584	1540	2.68
33	B	1581	1537	7.50
34	B	1560	1517	2.45
35	B	1485	1444	7.53
36	B	1465	1425	1.97
37	B	1384	1346	2.27
38	B	1341	1304	0.33
39	B	1209	1175	0.09
40	B	1131	1100	8.04
41	B	1011	983	1.62
42	B	916	891	3.78
43	B	834	811	6.71
44	B	766	745	33.38
45	B	568	552	5.17
46	B	374	363	1.26
47	B	241	234	0.03
48	B	34	33	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36808.4 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 35788.8 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 CCD/3-21G

A	B	C
0.26023	0.05157	0.04912

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

Geometric Data calculated at CCD/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.672	0.897
C2	-0.010	-0.672	0.897
C3	-0.010	1.598	-0.317
C4	0.010	-1.598	-0.317
C5	-1.372	2.351	-0.423
C6	1.372	-2.351	-0.423
H7	0.005	1.193	1.859
H8	-0.005	-1.193	1.859
H9	0.168	1.030	-1.241
H10	-0.168	-1.030	-1.241
H11	0.805	2.333	-0.223
H12	-0.805	-2.333	-0.223
H13	-1.372	3.043	-1.277
H14	-2.189	1.628	-0.552
H15	-1.561	2.927	0.494
H16	1.372	-3.043	-1.277
H17	2.189	-1.628	-0.552
H18	1.561	-2.927	0.494

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3446	1.5266	2.5740	2.5435	3.5688	1.0943	2.0992	2.1727	2.7381	2.1547	3.3087	3.5005	2.8014	2.7772	4.5145	3.4841	3.9395
C2	1.3446		2.5740	1.5266	3.5688	2.5435	2.0992	1.0943	2.7381	2.1727	3.3087	2.1547	4.5145	3.4841	3.9395	3.5005	2.8014	2.7772
C3	1.5266	2.5740		3.1951	1.5600	4.1848	2.2134	3.5391	1.0982	2.7895	1.1016	4.0110	2.2055	2.1917	2.1981	4.9361	3.9111	4.8576
C4	2.5740	1.5266	3.1951		4.1848	1.5600	3.5391	2.2134	2.7895	1.0982	4.0110	1.1016	4.9361	3.9111	4.8576	2.2055	2.1917	2.1981
C5	2.5435	3.5688	1.5600	4.1848		5.4442	2.9054	4.4315	2.1874	3.6811	2.1860	4.7223	1.0991	1.0984	1.0993	6.1118	5.3416	6.1073
C6	3.5688	2.5435	4.1848	1.5600	5.4442		4.4315	2.9054	3.6811	2.1874	4.7223	2.1860	6.1118	5.3416	6.1073	1.0991	1.0984	1.0993
H7	1.0943	2.0992	2.2134	3.5391	2.9054	4.4315		2.3868	3.1080	3.8184	2.5044	4.1741	3.8920	3.2884	2.7052	5.4450	4.3063	4.6107
H8	2.0992	1.0943	3.5391	2.2134	4.4315	2.9054	2.3868		3.8184	3.1080	4.1741	2.5044	5.4450	4.3063	4.6107	3.8920	3.2884	2.7052
H9	2.1727	2.7381	1.0982	2.7895	2.1874	3.6811	3.1080	3.8184		2.0873	1.7715	3.6456	2.5345	2.5272	3.0979	4.2475	3.4097	4.5396
H10	2.7381	2.1727	2.7895	1.0982	3.6811	2.1874	3.8184	3.1080	2.0873		3.6456	1.7715	4.2475	3.4097	4.5396	2.5345	2.5272	3.0979
H11	2.1547	3.3087	1.1016	4.0110	2.1860	4.7223	2.5044	4.1741	1.7715	3.6456		4.9354	2.5203	3.0931	2.5427	5.5074	4.2088	5.3618
H12	3.3087	2.1547	4.0110	1.1016	4.7223	2.1860	4.1741	2.5044	3.6456	1.7715	4.9354		5.5074	4.2088	5.3618	2.5203	3.0931	2.5427
H13	3.5005	4.5145	2.2055	4.9361	1.0991	6.1118	3.8920	5.4450	2.5345	4.2475	2.5203	5.5074		1.7874	1.7850	6.6759	5.9183	6.8831
H14	2.8014	3.4841	2.1917	3.9111	1.0984	5.3416	3.2884	4.3063	2.5272	3.4097	3.0931	4.2088	1.7874		1.7818	5.9183	5.4564	5.9922
H15	2.7772	3.9395	2.1981	4.8576	1.0993	6.1073	2.7052	4.6107	3.0979	4.5396	2.5427	5.3618	1.7850	1.7818		6.8831	5.9922	6.6340
H16	4.5145	3.5005	4.9361	2.2055	6.1118	1.0991	5.4450	3.8920	4.2475	2.5345	5.5074	2.5203	6.6759	5.9183	6.8831		1.7874	1.7850
H17	3.4841	2.8014	3.9111	2.1917	5.3416	1.0984	4.3063	3.2884	3.4097	2.5272	4.2088	3.0931	5.9183	5.4564	5.9922	1.7874		1.7818
H18	3.9395	2.7772	4.8576	2.1981	6.1073	1.0993	4.6107	2.7052	4.5396	3.0979	5.3618	2.5427	6.8831	5.9922	6.6340	1.7850	1.7818

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	127.292	C1	C2	H8	118.435
C1	C3	C5	110.977	C1	C3	H9	110.685
C1	C3	H11	109.068	C2	C1	C3	127.292
C2	C1	H7	118.435	C2	C4	C6	110.977
C2	C4	H10	110.685	C2	C4	H12	109.068
C3	C1	H7	114.236	C3	C5	H13	110.881
C3	C5	H14	109.844	C3	C5	H15	110.289
C4	C2	H8	114.236	C4	C6	H16	110.881
C4	C6	H17	109.844	C4	C6	H18	110.289
C5	C3	H9	109.525	C5	C3	H11	109.219
C6	C4	H10	109.525	C6	C4	H12	109.219
H9	C3	H11	107.281	H10	C4	H12	107.281
H13	C5	H14	108.854	H13	C5	H15	108.575
H14	C5	H15	108.338	H16	C6	H17	108.854
H16	C6	H18	108.575	H17	C6	H18	108.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/3-21G

States and conformations

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

using model chemistry: CCD/3-21G

States and conformations

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