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

Vibrational Frequencies calculated at CCD/6-31G

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-234.701094
Energy at 298.15K	-234.713281
HF Energy	-234.080715
Nuclear repulsion energy	227.245043

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/6-31G

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	3126	3000	72.72
2	A	3106	2981	11.24
3	A	3093	2968	22.73
4	A	3088	2963	42.43
5	A	3084	2959	57.06
6	A	3065	2941	29.30
7	A	3055	2931	24.22
8	A	3035	2912	5.83
9	A	3011	2889	22.71
10	A	3010	2888	28.39
11	A	3004	2883	38.66
12	A	2989	2868	19.80
13	A	1734	1664	0.57
14	A	1564	1501	7.09
15	A	1555	1492	4.31
16	A	1553	1490	6.33
17	A	1549	1487	0.69
18	A	1543	1480	2.01
19	A	1540	1478	3.35
20	A	1478	1419	7.10
21	A	1472	1413	0.85
22	A	1469	1409	5.45
23	A	1423	1365	0.54
24	A	1355	1300	0.32
25	A	1350	1296	0.69
26	A	1334	1280	0.70
27	A	1300	1247	0.19
28	A	1203	1154	1.17
29	A	1143	1097	1.16
30	A	1109	1064	1.04
31	A	1097	1052	0.75
32	A	1074	1030	1.21
33	A	1018	977	3.37
34	A	997	957	0.26
35	A	930	893	1.36
36	A	916	879	5.43
37	A	892	856	4.47
38	A	761	730	2.33
39	A	724	694	31.06
40	A	581	558	5.57
41	A	468	449	0.64
42	A	370	355	0.02
43	A	293	281	0.02
44	A	237	227	0.00
45	A	200	191	0.01
46	A	95	91	0.17
47	A	89	85	0.03
48	A	33	32	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36555.4 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 35074.9 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 CCD/6-31G

A	B	C
0.27486	0.04843	0.04459

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

Geometric Data calculated at CCD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.511	0.962	-0.074
C2	2.022	-0.478	-0.144
C3	0.782	-0.949	0.133
C4	-0.445	-0.158	0.568
C5	-1.606	-0.247	-0.464
C6	-2.873	0.516	-0.007
H7	1.714	1.660	0.222
H8	3.335	1.061	0.655
H9	2.900	1.289	-1.055
H10	2.786	-1.202	-0.456
H11	0.608	-2.028	0.023
H12	-0.192	0.905	0.730
H13	-0.804	-0.545	1.542
H14	-1.253	0.157	-1.430
H15	-1.854	-1.311	-0.640
H16	-3.678	0.441	-0.757
H17	-3.254	0.107	0.945
H18	-2.651	1.586	0.148

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5226	2.5856	3.2257	4.3088	5.4033	1.1005	1.1044	1.1044	2.2145	3.5457	2.8209	3.9838	4.0811	4.9533	6.2481	5.9168	5.2041
C2	1.5226		1.3554	2.5881	3.6501	4.9977	2.1916	2.1746	2.1731	1.0974	2.1048	2.7533	3.2915	3.5758	3.9953	5.8062	5.4196	5.1172
C3	2.5856	1.3554		1.5235	2.5597	3.9405	2.7721	3.2908	3.3021	2.1044	1.0985	2.1775	2.1595	2.7941	2.7701	4.7551	4.2504	4.2673
C4	3.2257	2.5881	1.5235		1.5558	2.5846	2.8434	3.9725	3.9892	3.5469	2.2145	1.1040	1.1080	2.1781	2.1842	3.5444	2.8467	2.8427
C5	4.3088	3.6501	2.5597	1.5558		1.5482	3.8896	5.2322	4.7970	4.4951	2.8834	2.1797	2.1809	1.1054	1.1062	2.2021	2.1971	2.1967
C6	5.4033	4.9977	3.9405	2.5846	1.5482		4.7330	6.2671	5.9182	5.9317	4.3122	2.8076	2.7942	2.1867	2.1858	1.1027	1.1038	1.1038
H7	1.1005	2.1916	2.7721	2.8434	3.8896	4.7330		1.7820	1.7820	3.1308	3.8557	2.1122	3.5976	3.7136	4.7216	5.6136	5.2549	4.3655
H8	1.1044	2.1746	3.2908	3.9725	5.2322	6.2671	1.7820		1.7788	2.5794	4.1683	3.5314	4.5270	5.1199	5.8497	7.1801	6.6641	6.0299
H9	1.1044	2.1731	3.3021	3.9892	4.7970	5.9182	1.7820	1.7788		2.5641	4.1734	3.5908	4.8808	4.3206	5.4336	6.6385	6.5779	5.6871
H10	2.2145	1.0974	2.1044	3.5469	4.4951	5.9317	3.1308	2.5794	2.5641		2.3785	3.8360	4.1608	4.3715	4.6448	6.6761	6.3376	6.1399
H11	3.5457	2.1048	1.0985	2.2145	2.8834	4.3122	3.8557	4.1683	4.1734	2.3785		3.1210	2.5494	3.2173	2.6485	5.0072	4.5086	4.8681
H12	2.8209	2.7533	2.1775	1.1040	2.1797	2.8076	2.1122	3.5314	3.5908	3.8360	3.1210		1.7704	2.5203	3.0893	3.8179	3.1714	2.6167
H13	3.9838	3.2915	2.1595	1.1080	2.1809	2.7942	3.5976	4.5270	4.8808	4.1608	2.5494	1.7704		3.0870	2.5393	3.8102	2.6051	3.1455
H14	4.0811	3.5758	2.7941	2.1781	1.1054	2.1867	3.7136	5.1199	4.3206	4.3715	3.2173	2.5203	3.0870		1.7719	2.5323	3.1067	2.5473
H15	4.9533	3.9953	2.7701	2.1842	1.1062	2.1858	4.7216	5.8497	5.4336	4.6448	2.6485	3.0893	2.5393	1.7719		2.5313	2.5465	3.1060
H16	6.2481	5.8062	4.7551	3.5444	2.2021	1.1027	5.6136	7.1801	6.6385	6.6761	5.0072	3.8179	3.8102	2.5323	2.5313		1.7858	1.7853
H17	5.9168	5.4196	4.2504	2.8467	2.1971	1.1038	5.2549	6.6641	6.5779	6.3376	4.5086	3.1714	2.6051	3.1067	2.5465	1.7858		1.7849
H18	5.2041	5.1172	4.2673	2.8427	2.1967	1.1038	4.3655	6.0299	5.6871	6.1399	4.8681	2.6167	3.1455	2.5473	3.1060	1.7853	1.7849

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.797		C1	C2	H10	114.412
C2	C1	H7	112.334		C2	C1	H8	110.733
C2	C1	H9	110.620		C2	C3	C4	127.960
C2	C3	H11	117.751		C3	C2	H10	117.791
C3	C4	C5	112.460		C3	C4	H12	110.928
C3	C4	H13	109.281		C4	C3	H11	114.282
C4	C5	C6	112.753		C4	C5	H14	108.685
C4	C5	H15	109.107		C5	C4	H12	108.881
C5	C4	H13	108.755		C5	C6	H16	111.232
C5	C6	H17	110.767		C5	C6	H18	110.738
C6	C5	H14	109.864		C6	C5	H15	109.745
H7	C1	H8	107.838		H7	C1	H9	107.838
H8	C1	H9	107.283		H12	C4	H13	106.329
H14	C5	H16	94.021		H16	C6	H17	108.061
H16	C6	H18	108.013		H17	C6	H18	107.902

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability