All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)

Vibrational Frequencies calculated at QCISD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at QCISD/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-235.125780
Energy at 298.15K	-235.138001
HF Energy	-234.193294
Nuclear repulsion energy	228.567129

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3177	3048	55.08
2	A	3162	3033	8.47
3	A	3147	3019	11.76
4	A	3136	3008	36.84
5	A	3131	3004	56.39
6	A	3116	2990	21.87
7	A	3111	2985	16.01
8	A	3087	2962	6.29
9	A	3054	2930	25.54
10	A	3051	2928	14.91
11	A	3048	2924	61.94
12	A	3041	2918	13.76
13	A	1754	1683	1.54
14	A	1507	1446	3.94
15	A	1496	1436	5.83
16	A	1495	1435	3.28
17	A	1490	1430	0.47
18	A	1484	1424	3.24
19	A	1482	1422	1.10
20	A	1449	1390	6.22
21	A	1423	1366	1.62
22	A	1410	1353	2.13
23	A	1389	1333	0.79
24	A	1327	1273	0.06
25	A	1298	1245	6.47
26	A	1293	1241	1.82
27	A	1257	1206	0.07
28	A	1176	1128	0.14
29	A	1127	1081	0.69
30	A	1084	1040	1.28
31	A	1065	1022	0.96
32	A	1061	1018	1.45
33	A	1017	976	3.78
34	A	999	958	0.28
35	A	929	891	2.66
36	A	908	872	3.54
37	A	874	838	2.78
38	A	750	720	1.17
39	A	722	693	26.17
40	A	564	541	5.52
41	A	470	451	0.68
42	A	364	349	0.00
43	A	289	277	0.04
44	A	249	239	0.00
45	A	199	191	0.01
46	A	117	112	0.24
47	A	92	88	0.00
48	A	40	38	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36456.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34975.9 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/cc-pVDZ

A	B	C
0.27414	0.04950	0.04553

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.472	0.967	-0.063
C2	2.006	-0.469	-0.150
C3	0.776	-0.954	0.126
C4	-0.446	-0.180	0.571
C5	-1.578	-0.222	-0.473
C6	-2.843	0.508	-0.003
H7	1.668	1.659	0.235
H8	3.297	1.065	0.669
H9	2.868	1.304	-1.040
H10	2.771	-1.191	-0.473
H11	0.620	-2.036	-0.001
H12	-0.191	0.873	0.793
H13	-0.822	-0.616	1.520
H14	-1.212	0.227	-1.417
H15	-1.820	-1.278	-0.704
H16	-3.639	0.467	-0.768
H17	-3.240	0.054	0.925
H18	-2.631	1.573	0.209

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5118	2.5696	3.1986	4.2405	5.3355	1.1022	1.1067	1.1065	2.2165	3.5291	2.7993	3.9824	3.9941	4.8862	6.1726	5.8682	5.1460
C2	1.5118		1.3513	2.5722	3.6071	4.9490	2.1885	2.1651	2.1629	1.1004	2.0981	2.7421	3.2873	3.5282	3.9502	5.7562	5.3805	5.0792
C3	2.5696	1.3513		1.5130	2.5364	3.9049	2.7627	3.2748	3.2918	2.0972	1.1011	2.1717	2.1463	2.7799	2.7447	4.7236	4.2162	4.2418
C4	3.1986	2.5722	1.5130		1.5406	2.5593	2.8211	3.9449	3.9721	3.5302	2.2158	1.1052	1.1095	2.1696	2.1733	3.5231	2.8260	2.8242
C5	4.2405	3.6071	2.5364	1.5406		1.5342	3.8168	5.1687	4.7341	4.4556	2.8885	2.1728	2.1673	1.1077	1.1084	2.1937	2.1890	2.1890
C6	5.3355	4.9490	3.9049	2.5593	1.5342		4.6614	6.2013	5.8587	5.8844	4.2967	2.7925	2.7690	2.1771	2.1741	1.1050	1.1063	1.1064
H7	1.1022	2.1885	2.7627	2.8211	3.8168	4.6614		1.7871	1.7863	3.1367	3.8480	2.0940	3.6086	3.6152	4.6552	5.5310	5.2090	4.2993
H8	1.1067	2.1651	3.2748	3.9449	5.1687	6.2013	1.7871		1.7779	2.5826	4.1512	3.4953	4.5286	5.0377	5.7927	7.1085	6.6188	5.9666
H9	1.1065	2.1629	3.2918	3.9721	4.7341	5.8587	1.7863	1.7779		2.5603	4.1584	3.5921	4.8837	4.2363	5.3626	6.5667	6.5365	5.6449
H10	2.2165	1.1004	2.0972	3.5302	4.4556	5.8844	3.1367	2.5826	2.5603		2.3596	3.8261	4.1487	4.3319	4.5979	6.6281	6.2957	6.1059
H11	3.5291	2.0981	1.1011	2.2158	2.8885	4.2967	3.8480	4.1512	4.1584	2.3596		3.1227	2.5312	3.2377	2.6498	4.9993	4.4856	4.8613
H12	2.7993	2.7421	2.1717	1.1052	2.1728	2.7925	2.0940	3.4953	3.5921	3.8261	3.1227		1.7727	2.5183	3.0855	3.8066	3.1592	2.6040
H13	3.9824	3.2873	2.1463	1.1095	2.1673	2.7690	3.6086	4.5286	4.8837	4.1487	2.5312	1.7727		3.0803	2.5261	3.7876	2.5787	3.1275
H14	3.9941	3.5282	2.7799	2.1696	1.1077	2.1771	3.6152	5.0377	4.2363	4.3319	3.2377	2.5183	3.0803		1.7731	2.5244	3.1028	2.5429
H15	4.8862	3.9502	2.7447	2.1733	1.1084	2.1741	4.6552	5.7927	5.3626	4.5979	2.6498	3.0855	2.5261	1.7731		2.5217	2.5384	3.1010
H16	6.1726	5.7562	4.7236	3.5231	2.1937	1.1050	5.5310	7.1085	6.5667	6.6281	4.9993	3.8066	3.7876	2.5244	2.5217		1.7877	1.7872
H17	5.8682	5.3805	4.2162	2.8260	2.1890	1.1063	5.2090	6.6188	6.5365	6.2957	4.4856	3.1592	2.5787	3.1028	2.5384	1.7877		1.7861
H18	5.1460	5.0792	4.2418	2.8242	2.1890	1.1064	4.2993	5.9666	5.6449	6.1059	4.8613	2.6040	3.1275	2.5429	3.1010	1.7872	1.7861

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.565		C1	C2	H10	115.192
C2	C1	H7	112.750		C2	C1	H8	110.595
C2	C1	H9	110.436		C2	C3	C4	127.714
C2	C3	H11	117.273		C3	C2	H10	117.242
C3	C4	C5	112.326		C3	C4	H12	111.130
C3	C4	H13	108.886		C4	C3	H11	115.001
C4	C5	C6	112.682		C4	C5	H14	108.916
C4	C5	H15	109.158		C5	C4	H12	109.307
C5	C4	H13	108.638		C5	C6	H16	111.408
C5	C6	H17	110.956		C5	C6	H18	110.957
C6	C5	H14	109.936		C6	C5	H15	109.665
H7	C1	H8	108.003		H7	C1	H9	107.945
H8	C1	H9	106.889		H12	C4	H13	106.345
H14	C5	H16	93.934		H16	C6	H17	107.881
H16	C6	H18	107.838		H17	C6	H18	107.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability