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

Vibrational Frequencies calculated at MP2/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-235.131292
Energy at 298.15K	-235.143503
HF Energy	-234.234699
Nuclear repulsion energy	230.927408

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 MP2/6-311G**

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	3192	3033	51.78
2	A	3178	3020	6.23
3	A	3162	3005	16.58
4	A	3160	3003	32.18
5	A	3157	3000	40.80
6	A	3138	2981	17.31
7	A	3133	2977	16.12
8	A	3113	2958	1.73
9	A	3074	2921	48.07
10	A	3070	2917	17.04
11	A	3068	2915	26.36
12	A	3063	2911	10.08
13	A	1718	1633	1.79
14	A	1527	1451	6.91
15	A	1520	1444	7.64
16	A	1518	1443	5.31
17	A	1509	1433	0.12
18	A	1502	1427	5.50
19	A	1500	1425	1.07
20	A	1445	1373	7.26
21	A	1426	1355	3.15
22	A	1412	1342	3.51
23	A	1389	1320	0.19
24	A	1338	1272	0.10
25	A	1300	1235	1.53
26	A	1297	1232	1.15
27	A	1266	1203	0.11
28	A	1180	1122	0.23
29	A	1129	1073	1.67
30	A	1084	1030	1.46
31	A	1070	1016	0.62
32	A	1067	1014	1.92
33	A	1020	969	4.50
34	A	977	929	0.17
35	A	932	885	2.65
36	A	911	865	4.94
37	A	879	836	2.81
38	A	753	716	1.27
39	A	719	683	35.07
40	A	568	539	5.82
41	A	472	449	1.10
42	A	361	343	0.01
43	A	295	280	0.05
44	A	244	232	0.01
45	A	200	190	0.02
46	A	116	110	0.26
47	A	90	86	0.01
48	A	32	31	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36635.1 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 34810.7 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 MP2/6-311G**

A	B	C
0.26177	0.05205	0.04753

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.359	1.012	-0.011
C2	1.981	-0.432	-0.184
C3	0.790	-0.996	0.088
C4	-0.444	-0.305	0.594
C5	-1.502	-0.139	-0.506
C6	-2.790	0.502	0.013
H7	1.524	1.623	0.337
H8	3.178	1.113	0.710
H9	2.712	1.430	-0.960
H10	2.767	-1.082	-0.569
H11	0.683	-2.063	-0.110
H12	-0.203	0.679	1.011
H13	-0.877	-0.895	1.413
H14	-1.076	0.471	-1.312
H15	-1.724	-1.121	-0.941
H16	-3.528	0.619	-0.785
H17	-3.237	-0.113	0.801
H18	-2.586	1.492	0.434

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5029	2.5499	3.1549	4.0593	5.1737	1.0914	1.0957	1.0954	2.2047	3.5032	2.7784	4.0167	3.7130	4.6991	5.9508	5.7651	4.9884
C2	1.5029		1.3450	2.5497	3.5105	4.8652	2.1689	2.1492	2.1457	1.0895	2.0853	2.7265	3.3064	3.3817	3.8433	5.6409	5.3196	4.9946
C3	2.5499	1.3450		1.5027	2.5189	3.8815	2.7312	3.2460	3.2671	2.0842	1.0904	2.1554	2.1323	2.7562	2.7191	4.6928	4.1843	4.2088
C4	3.1549	2.5497	1.5027		1.5359	2.5477	2.7664	3.8912	3.9216	3.5018	2.2043	1.0950	1.0983	2.1527	2.1589	3.5029	2.8073	2.8007
C5	4.0593	3.5105	2.5189	1.5359		1.5287	3.6014	4.9952	4.5192	4.3722	2.9389	2.1583	2.1550	1.0964	1.0969	2.1809	2.1721	2.1721
C6	5.1737	4.8652	3.8815	2.5477	1.5287		4.4684	6.0394	5.6632	5.8066	4.3191	2.7779	2.7506	2.1659	2.1634	1.0940	1.0948	1.0949
H7	1.0914	2.1689	2.7312	2.7664	3.6014	4.4684		1.7712	1.7687	3.1111	3.8069	2.0807	3.6418	3.2869	4.4392	5.2715	5.0885	4.1134
H8	1.0957	2.1492	3.2460	3.8912	4.9952	6.0394	1.7712		1.7622	2.5729	4.1211	3.4226	4.5796	4.7539	5.6341	6.8889	6.5318	5.7838
H9	1.0954	2.1457	3.2671	3.9216	4.5192	5.6632	1.7687	1.7622		2.5422	4.1274	3.5979	4.8901	3.9233	5.1166	6.2948	6.3926	5.4787
H10	2.2047	1.0895	2.0842	3.5018	4.3722	5.8066	3.1111	2.5729	2.5422		2.3481	3.7969	4.1520	4.2107	4.5056	6.5241	6.2335	6.0236
H11	3.5032	2.0853	1.0904	2.2043	2.9389	4.3191	3.8069	4.1211	4.1274	2.3481		3.0923	2.4738	3.3108	2.7147	5.0385	4.4723	4.8606
H12	2.7784	2.7265	2.1554	1.0950	2.1583	2.7779	2.0807	3.4226	3.5979	3.7969	3.0923		1.7585	2.4903	3.0597	3.7798	3.1423	2.5834
H13	4.0167	3.3064	2.1323	1.0983	2.1550	2.7506	3.6418	4.5796	4.8901	4.1520	2.4738	1.7585		3.0540	2.5109	3.7616	2.5599	3.0944
H14	3.7130	3.3817	2.7562	2.1527	1.0964	2.1659	3.2869	4.7539	3.9233	4.2107	3.3108	2.4903	3.0540		1.7584	2.5121	3.0777	2.5239
H15	4.6991	3.8433	2.7191	2.1589	1.0969	2.1634	4.4392	5.6341	5.1166	4.5056	2.7147	3.0597	2.5109	1.7584		2.5119	2.5180	3.0762
H16	5.9508	5.6409	4.6928	3.5029	2.1809	1.0940	5.2715	6.8889	6.2948	6.5241	5.0385	3.7798	3.7616	2.5121	2.5119		1.7712	1.7708
H17	5.7651	5.3196	4.1843	2.8073	2.1721	1.0948	5.0885	6.5318	6.3926	6.2335	4.4723	3.1423	2.5599	3.0777	2.5180	1.7712		1.7700
H18	4.9884	4.9946	4.2088	2.8007	2.1721	1.0949	4.1134	5.7838	5.4787	6.0236	4.8606	2.5834	3.0944	2.5239	3.0762	1.7708	1.7700

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.023		C1	C2	H10	115.600
C2	C1	H7	112.475		C2	C1	H8	110.622
C2	C1	H9	110.354		C2	C3	C4	127.020
C2	C3	H11	117.413		C3	C2	H10	117.376
C3	C4	C5	111.987		C3	C4	H12	111.182
C3	C4	H13	109.144		C4	C3	H11	115.526
C4	C5	C6	112.476		C4	C5	H14	108.586
C4	C5	H15	109.027		C5	C4	H12	109.100
C5	C4	H13	108.651		C5	C6	H16	111.443
C5	C6	H17	110.688		C5	C6	H18	110.681
C6	C5	H14	110.106		C6	C5	H15	109.874
H7	C1	H8	108.161		H7	C1	H9	107.959
H8	C1	H9	107.074		H12	C4	H13	106.600
H14	C5	H16	94.223		H16	C6	H17	108.034
H16	C6	H18	107.995		H17	C6	H18	107.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability