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

Vibrational Frequencies calculated at MP2=FULL/6-31G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-235.083384
Energy at 298.15K	-235.095679
HF Energy	-234.195411
Nuclear repulsion energy	231.232136

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/6-31G**

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	3249	3036	49.43
2	A	3238	3025	9.45
3	A	3224	3012	30.72
4	A	3221	3010	48.17
5	A	3217	3006	2.99
6	A	3200	2990	19.04
7	A	3189	2980	23.29
8	A	3171	2963	1.74
9	A	3127	2922	48.19
10	A	3125	2920	15.78
11	A	3125	2920	17.15
12	A	3112	2908	14.92
13	A	1757	1641	1.23
14	A	1569	1466	3.92
15	A	1562	1459	5.96
16	A	1559	1457	4.28
17	A	1551	1449	0.06
18	A	1544	1443	4.00
19	A	1539	1438	0.45
20	A	1482	1385	6.09
21	A	1466	1370	1.60
22	A	1452	1356	4.42
23	A	1423	1330	0.36
24	A	1365	1275	0.04
25	A	1330	1243	4.10
26	A	1329	1242	0.43
27	A	1295	1210	0.11
28	A	1203	1124	0.61
29	A	1151	1075	1.35
30	A	1100	1028	1.49
31	A	1094	1022	0.56
32	A	1092	1020	0.80
33	A	1038	970	4.46
34	A	1006	940	0.21
35	A	947	885	2.37
36	A	928	867	4.75
37	A	895	837	2.83
38	A	763	713	1.51
39	A	735	687	28.17
40	A	574	537	6.23
41	A	478	447	0.71
42	A	369	345	0.02
43	A	299	280	0.05
44	A	255	238	0.00
45	A	202	189	0.01
46	A	113	105	0.26
47	A	94	88	0.00
48	A	39	36	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37396.2 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 34943.0 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/6-31G**

A	B	C
0.27232	0.05121	0.04699

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.410	0.979	-0.040
C2	1.982	-0.450	-0.167
C3	0.776	-0.967	0.111
C4	-0.442	-0.235	0.584
C5	-1.535	-0.184	-0.486
C6	-2.802	0.504	0.003
H7	1.604	1.627	0.290
H8	3.231	1.075	0.671
H9	2.772	1.356	-0.997
H10	2.747	-1.132	-0.521
H11	0.640	-2.032	-0.051
H12	-0.196	0.782	0.891
H13	-0.842	-0.735	1.470
H14	-1.143	0.333	-1.363
H15	-1.768	-1.202	-0.808
H16	-3.564	0.532	-0.774
H17	-3.219	-0.018	0.863
H18	-2.594	1.529	0.305

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4973	2.5459	3.1620	4.1373	5.2343	1.0859	1.0901	1.0899	2.1918	3.4926	2.7742	3.9746	3.8457	4.7749	6.0360	5.7882	5.0464
C2	1.4973		1.3417	2.5471	3.5418	4.8818	2.1604	2.1416	2.1388	1.0844	2.0777	2.7167	3.2769	3.4366	3.8780	5.6657	5.3203	5.0085
C3	2.5459	1.3417		1.4977	2.5115	3.8700	2.7291	3.2422	3.2571	2.0767	1.0854	2.1471	2.1256	2.7462	2.7143	4.6762	4.1746	4.1981
C4	3.1620	2.5471	1.4977		1.5301	2.5404	2.7819	3.9006	3.9192	3.4925	2.1915	1.0899	1.0936	2.1453	2.1513	3.4901	2.7997	2.7964
C5	4.1373	3.5418	2.5115	1.5301		1.5226	3.7061	5.0635	4.6029	4.3860	2.8866	2.1500	2.1468	1.0912	1.0918	2.1714	2.1641	2.1642
C6	5.2343	4.8818	3.8700	2.5404	1.5226		4.5561	6.0971	5.7272	5.8093	4.2756	2.7678	2.7443	2.1557	2.1528	1.0883	1.0891	1.0891
H7	1.0859	2.1604	2.7291	2.7819	3.7061	4.5561		1.7603	1.7588	3.0954	3.7990	2.0772	3.5997	3.4566	4.5358	5.3888	5.1283	4.1992
H8	1.0901	2.1416	3.2422	3.9006	5.0635	6.0971	1.7603		1.7519	2.5549	4.1091	3.4464	4.5285	4.8801	5.6882	6.9685	6.5454	5.8545
H9	1.0899	2.1388	3.2571	3.9192	4.6029	5.7272	1.7588	1.7519		2.5338	4.1131	3.5639	4.8499	4.0630	5.2143	6.3938	6.4223	5.5249
H10	2.1918	1.0844	2.0767	3.4925	4.3860	5.8093	3.0954	2.5549	2.5338		2.3387	3.7839	4.1235	4.2413	4.5245	6.5323	6.2255	6.0247
H11	3.4926	2.0777	1.0854	2.1915	2.8866	4.2756	3.7990	4.1091	4.1131	2.3387		3.0822	2.4877	3.2392	2.6570	4.9774	4.4479	4.8234
H12	2.7742	2.7167	2.1471	1.0899	2.1500	2.7678	2.0772	3.4464	3.5639	3.7839	3.0822		1.7478	2.4852	3.0478	3.7659	3.1279	2.5796
H13	3.9746	3.2769	2.1256	1.0936	2.1468	2.7443	3.5997	4.5285	4.8499	4.1235	2.4877	1.7478		3.0424	2.5022	3.7488	2.5564	3.0911
H14	3.8457	3.4366	2.7462	2.1453	1.0912	2.1557	3.4566	4.8801	4.0630	4.2413	3.2392	2.4852	3.0424		1.7477	2.5001	3.0640	2.5137
H15	4.7749	3.8780	2.7143	2.1513	1.0918	2.1528	4.5358	5.6882	5.2143	4.5245	2.6570	3.0478	2.5022	1.7477		2.4970	2.5094	3.0622
H16	6.0360	5.6657	4.6762	3.4901	2.1714	1.0883	5.3888	6.9685	6.3938	6.5323	4.9774	3.7659	3.7488	2.5001	2.4970		1.7608	1.7605
H17	5.7882	5.3203	4.1746	2.7997	2.1641	1.0891	5.1283	6.5454	6.4223	6.2255	4.4479	3.1279	2.5564	3.0640	2.5094	1.7608		1.7594
H18	5.0464	5.0085	4.1981	2.7964	2.1642	1.0891	4.1992	5.8545	5.5249	6.0247	4.8234	2.5796	3.0911	2.5137	3.0622	1.7605	1.7594

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.384		C1	C2	H10	115.271
C2	C1	H7	112.538		C2	C1	H8	110.745
C2	C1	H9	110.533		C2	C3	C4	127.465
C2	C3	H11	117.358		C3	C2	H10	117.345
C3	C4	C5	112.083		C3	C4	H12	111.171
C3	C4	H13	109.236		C4	C3	H11	115.148
C4	C5	C6	112.651		C4	C5	H14	108.696
C4	C5	H15	109.127		C5	C4	H12	109.135
C5	C4	H13	108.676		C5	C6	H16	111.459
C5	C6	H17	110.826		C5	C6	H18	110.831
C6	C5	H14	110.031		C6	C5	H15	109.761
H7	C1	H8	107.989		H7	C1	H9	107.864
H8	C1	H9	106.955		H12	C4	H13	106.348
H14	C5	H16	94.170		H16	C6	H17	107.930
H16	C6	H18	107.896		H17	C6	H18	107.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability