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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-235.244554
Energy at 298.15K	-235.256776
HF Energy	-234.234785
Nuclear repulsion energy	231.211351

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=FULL/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	3198	3034	51.11
2	A	3185	3021	5.95
3	A	3168	3006	17.26
4	A	3167	3004	31.57
5	A	3164	3001	39.23
6	A	3144	2983	16.86
7	A	3139	2978	16.05
8	A	3119	2959	1.69
9	A	3080	2922	47.97
10	A	3076	2918	16.86
11	A	3074	2916	26.00
12	A	3070	2912	9.82
13	A	1723	1634	1.80
14	A	1526	1448	7.21
15	A	1519	1441	7.81
16	A	1518	1440	5.38
17	A	1508	1431	0.12
18	A	1501	1424	5.51
19	A	1499	1422	1.25
20	A	1446	1371	7.42
21	A	1427	1353	3.45
22	A	1412	1340	3.34
23	A	1390	1319	0.20
24	A	1339	1270	0.10
25	A	1301	1235	1.41
26	A	1298	1231	1.02
27	A	1267	1202	0.11
28	A	1181	1121	0.23
29	A	1131	1073	1.78
30	A	1088	1032	1.33
31	A	1071	1016	0.60
32	A	1068	1013	1.94
33	A	1023	970	4.56
34	A	980	929	0.18
35	A	934	886	2.74
36	A	912	866	5.04
37	A	881	835	2.76
38	A	754	715	1.31
39	A	720	683	35.24
40	A	569	540	5.88
41	A	474	450	1.13
42	A	362	344	0.01
43	A	296	280	0.06
44	A	244	232	0.01
45	A	201	190	0.02
46	A	117	111	0.27
47	A	91	86	0.01
48	A	31	30	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36692.4 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 34806.4 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=FULL/6-311G**

A	B	C
0.26145	0.05229	0.04772

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.350	1.013	-0.007
C2	1.978	-0.430	-0.185
C3	0.791	-0.998	0.085
C4	-0.444	-0.312	0.594
C5	-1.496	-0.133	-0.507
C6	-2.784	0.501	0.014
H7	1.514	1.620	0.344
H8	3.170	1.115	0.712
H9	2.700	1.437	-0.954
H10	2.765	-1.074	-0.574
H11	0.687	-2.064	-0.118
H12	-0.204	0.665	1.024
H13	-0.881	-0.911	1.403
H14	-1.067	0.486	-1.303
H15	-1.715	-1.109	-0.954
H16	-3.519	0.628	-0.785
H17	-3.235	-0.123	0.792
H18	-2.583	1.485	0.449

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5010	2.5469	3.1503	4.0447	5.1599	1.0909	1.0952	1.0950	2.2028	3.5000	2.7764	4.0166	3.6925	4.6833	5.9333	5.7555	4.9766
C2	1.5010		1.3439	2.5466	3.5018	4.8562	2.1668	2.1475	2.1439	1.0891	2.0840	2.7244	3.3058	3.3704	3.8334	5.6301	5.3126	4.9869
C3	2.5469	1.3439		1.5008	2.5157	3.8767	2.7281	3.2433	3.2640	2.0829	1.0899	2.1535	2.1304	2.7531	2.7153	4.6878	4.1797	4.2044
C4	3.1503	2.5466	1.5008		1.5337	2.5446	2.7617	3.8870	3.9164	3.4985	2.2026	1.0945	1.0977	2.1504	2.1566	3.4996	2.8048	2.7978
C5	4.0447	3.5018	2.5157	1.5337		1.5266	3.5854	4.9817	4.5024	4.3647	2.9403	2.1561	2.1528	1.0959	1.0964	2.1791	2.1701	2.1701
C6	5.1599	4.8562	3.8767	2.5446	1.5266		4.4534	6.0263	5.6470	5.7981	4.3172	2.7753	2.7472	2.1638	2.1613	1.0935	1.0944	1.0945
H7	1.0909	2.1668	2.7281	2.7617	3.5854	4.4534		1.7703	1.7677	3.1090	3.8034	2.0796	3.6419	3.2643	4.4228	5.2525	5.0785	4.1004
H8	1.0952	2.1475	3.2433	3.8870	4.9817	6.0263	1.7703		1.7612	2.5711	4.1183	3.4183	4.5817	4.7337	5.6207	6.8720	6.5242	5.7710
H9	1.0950	2.1439	3.2640	3.9164	4.5024	5.6470	1.7677	1.7612		2.5407	4.1241	3.5974	4.8881	3.9006	5.0969	6.2736	6.3802	5.4661
H10	2.2028	1.0891	2.0829	3.4985	4.3647	5.7981	3.1090	2.5711	2.5407		2.3467	3.7941	4.1506	4.2014	4.4968	6.5141	6.2265	6.0163
H11	3.5000	2.0840	1.0899	2.2026	2.9403	4.3172	3.8034	4.1183	4.1241	2.3467		3.0895	2.4695	3.3140	2.7168	5.0379	4.4689	4.8583
H12	2.7764	2.7244	2.1535	1.0945	2.1561	2.7753	2.0796	3.4183	3.5974	3.7941	3.0895		1.7573	2.4876	3.0572	3.7766	3.1404	2.5808
H13	4.0166	3.3058	2.1304	1.0977	2.1528	2.7472	3.6419	4.5817	4.8881	4.1506	2.4695	1.7573		3.0515	2.5092	3.7582	2.5570	3.0906
H14	3.6925	3.3704	2.7531	2.1504	1.0959	2.1638	3.2643	4.7337	3.9006	4.2014	3.3140	2.4876	3.0515		1.7572	2.5100	3.0755	2.5221
H15	4.6833	3.8334	2.7153	2.1566	1.0964	2.1613	4.4228	5.6207	5.0969	4.4968	2.7168	3.0572	2.5092	1.7572		2.5101	2.5160	3.0740
H16	5.9333	5.6301	4.6878	3.4996	2.1791	1.0935	5.2525	6.8720	6.2736	6.5141	5.0379	3.7766	3.7582	2.5100	2.5101		1.7702	1.7699
H17	5.7555	5.3126	4.1797	2.8048	2.1701	1.0944	5.0785	6.5242	6.3802	6.2265	4.4689	3.1404	2.5570	3.0755	2.5160	1.7702		1.7690
H18	4.9766	4.9869	4.2044	2.7978	2.1701	1.0945	4.1004	5.7710	5.4661	6.0163	4.8583	2.5808	3.0906	2.5221	3.0740	1.7699	1.7690

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.002		C1	C2	H10	115.616
C2	C1	H7	112.481		C2	C1	H8	110.647
C2	C1	H9	110.375		C2	C3	C4	126.985
C2	C3	H11	117.416		C3	C2	H10	117.382
C3	C4	C5	111.994		C3	C4	H12	111.188
C3	C4	H13	109.160		C4	C3	H11	115.557
C4	C5	C6	112.505		C4	C5	H14	108.576
C4	C5	H15	109.023		C5	C4	H12	109.097
C5	C4	H13	108.653		C5	C6	H16	111.473
C5	C6	H17	110.703		C5	C6	H18	110.696
C6	C5	H14	110.114		C6	C5	H15	109.886
H7	C1	H8	108.148		H7	C1	H9	107.939
H8	C1	H9	107.052		H12	C4	H13	106.571
H14	C5	H16	94.212		H16	C6	H17	108.014
H16	C6	H18	107.977		H17	C6	H18	107.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability