CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-235.119439
Energy at 298.15K	-235.131786
HF Energy	-234.192939
Nuclear repulsion energy	229.567479

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3040	50.54
2	A	3154	3017	9.07
3	A	3150	3014	59.33
4	A	3132	2997	0.00
5	A	3066	2934	5.76
6	A	3062	2929	0.05
7	A	1765	1689	0.71
8	A	1510	1445	6.50
9	A	1497	1433	2.80
10	A	1493	1428	0.07
11	A	1418	1357	0.06
12	A	1360	1302	0.72
13	A	1308	1251	0.02
14	A	1277	1222	0.13
15	A	1102	1055	0.20
16	A	1077	1031	0.29
17	A	1042	997	0.25
18	A	1006	962	0.61
19	A	858	821	0.75
20	A	782	748	0.50
21	A	518	496	0.17
22	A	316	302	0.01
23	A	212	203	0.01
24	A	197	189	0.01
25	A	42	40	0.01
26	B	3154	3018	66.66
27	B	3151	3015	15.27
28	B	3147	3010	0.28
29	B	3120	2985	6.70
30	B	3064	2931	35.97
31	B	3061	2928	73.95
32	B	1507	1442	2.72
33	B	1497	1433	6.49
34	B	1483	1419	0.51
35	B	1451	1388	1.36
36	B	1419	1357	1.78
37	B	1340	1282	14.00
38	B	1294	1238	0.06
39	B	1187	1135	0.10
40	B	1106	1059	6.43
41	B	1068	1021	1.46
42	B	922	882	4.11
43	B	814	778	2.62
44	B	764	731	28.18
45	B	563	539	4.16
46	B	362	346	0.70
47	B	246	235	0.04
48	B	42	40	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36640.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35054.1 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 CCD/cc-pVDZ

A	B	C
0.27367	0.05068	0.04825

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.675	0.875
C2	-0.005	-0.675	0.875
C3	-0.005	1.600	-0.322
C4	0.005	-1.600	-0.322
C5	-1.303	2.424	-0.401
C6	1.303	-2.424	-0.401
H7	-0.000	1.181	1.852
H8	0.000	-1.181	1.852
H9	0.134	1.035	-1.260
H10	-0.134	-1.035	-1.260
H11	0.856	2.292	-0.243
H12	-0.856	-2.292	-0.243
H13	-1.278	3.130	-1.251
H14	-2.179	1.762	-0.527
H15	-1.455	3.010	0.524
H16	1.278	-3.130	-1.251
H17	2.179	-1.762	-0.527
H18	1.455	-3.010	0.524

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3491	1.5133	2.5706	2.5301	3.5935	1.1010	2.0970	2.1686	2.7383	2.1426	3.2855	3.4920	2.8141	2.7771	4.5400	3.5532	3.9753
C2	1.3491		2.5706	1.5133	3.5935	2.5301	2.0970	1.1010	2.7383	2.1686	3.2855	2.1426	4.5400	3.5532	3.9753	3.4920	2.8141	2.7771
C3	1.5133	2.5706		3.2007	1.5393	4.2325	2.2149	3.5303	1.1037	2.8001	1.1079	3.9855	2.1958	2.1893	2.1922	4.9885	4.0146	4.9099
C4	2.5706	1.5133	3.2007		4.2325	1.5393	3.5303	2.2149	2.8001	1.1037	3.9855	1.1079	4.9885	4.0146	4.9099	2.1958	2.1893	2.1922
C5	2.5301	3.5935	1.5393	4.2325		5.5043	2.8851	4.4465	2.1757	3.7507	2.1694	4.7402	1.1048	1.1050	1.1057	6.1832	5.4464	6.1641
C6	3.5935	2.5301	4.2325	1.5393	5.5043		4.4465	2.8851	3.7507	2.1757	4.7402	2.1694	6.1832	5.4464	6.1641	1.1048	1.1050	1.1057
H7	1.1010	2.0970	2.2149	3.5303	2.8851	4.4465		2.3612	3.1186	3.8227	2.5221	4.1456	3.8810	3.2783	2.6889	5.4630	4.3668	4.6311
H8	2.0970	1.1010	3.5303	2.2149	4.4465	2.8851	2.3612		3.8227	3.1186	4.1456	2.5221	5.4630	4.3668	4.6311	3.8810	3.2783	2.6889
H9	2.1686	2.7383	1.1037	2.8001	2.1757	3.7507	3.1186	3.8227		2.0873	1.7709	3.6175	2.5267	2.5332	3.1000	4.3192	3.5411	4.6141
H10	2.7383	2.1686	2.8001	1.1037	3.7507	2.1757	3.8227	3.1186	2.0873		3.6175	1.7709	4.3192	3.5411	4.6141	2.5267	2.5332	3.1000
H11	2.1426	3.2855	1.1079	3.9855	2.1694	4.7402	2.5221	4.1456	1.7709	3.6175		4.8942	2.5043	3.0943	2.5389	5.5314	4.2740	5.3913
H12	3.2855	2.1426	3.9855	1.1079	4.7402	2.1694	4.1456	2.5221	3.6175	1.7709	4.8942		5.5314	4.2740	5.3913	2.5043	3.0943	2.5389
H13	3.4920	4.5400	2.1958	4.9885	1.1048	6.1832	3.8810	5.4630	2.5267	4.3192	2.5043	5.5314		1.7910	1.7873	6.7618	6.0336	6.9515
H14	2.8141	3.5532	2.1893	4.0146	1.1050	5.4464	3.2783	4.3668	2.5332	3.5411	3.0943	4.2740	1.7910		1.7853	6.0336	5.6043	6.0897
H15	2.7771	3.9753	2.1922	4.9099	1.1057	6.1641	2.6889	4.6311	3.1000	4.6141	2.5389	5.3913	1.7873	1.7853		6.9515	6.0897	6.6872
H16	4.5400	3.4920	4.9885	2.1958	6.1832	1.1048	5.4630	3.8810	4.3192	2.5267	5.5314	2.5043	6.7618	6.0336	6.9515		1.7910	1.7873
H17	3.5532	2.8141	4.0146	2.1893	5.4464	1.1050	4.3668	3.2783	3.5411	2.5332	4.2740	3.0943	6.0336	5.6043	6.0897	1.7910		1.7853
H18	3.9753	2.7771	4.9099	2.1922	6.1641	1.1057	4.6311	2.6889	4.6141	3.1000	5.3913	2.5389	6.9515	6.0897	6.6872	1.7873	1.7853

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	127.714	C1	C2	H8	117.362
C1	C3	C5	111.957	C1	C3	H9	110.953
C1	C3	H11	108.669	C2	C1	C3	127.714
C2	C1	H7	117.362	C2	C4	C6	111.957
C2	C4	H10	110.953	C2	C4	H12	108.669
C3	C1	H7	114.911	C3	C5	H13	111.222
C3	C5	H14	110.698	C3	C5	H15	110.887
C4	C2	H8	114.911	C4	C6	H16	111.222
C4	C6	H17	110.698	C4	C6	H18	110.887
C5	C3	H9	109.708	C5	C3	H11	108.977
C6	C4	H10	109.708	C6	C4	H12	108.977
H9	C3	H11	106.397	H10	C4	H12	106.397
H13	C5	H14	108.281	H13	C5	H15	107.904
H14	C5	H15	107.717	H16	C6	H17	108.281
H16	C6	H18	107.904	H17	C6	H18	107.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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