All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-311G**

	hartrees
Energy at 0K	-235.201944
Energy at 298.15K	-235.214181
HF Energy	-234.237763
Nuclear repulsion energy	226.053659

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/6-311G**

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	3159	3017	47.86
2	A	3147	3005	19.69
3	A	3137	2997	6.67
4	A	3136	2995	38.73
5	A	3132	2991	58.26
6	A	3114	2975	24.84
7	A	3103	2964	18.60
8	A	3083	2945	3.31
9	A	3057	2920	33.33
10	A	3055	2917	32.77
11	A	3052	2915	35.16
12	A	3040	2904	19.24
13	A	1769	1689	0.51
14	A	1532	1464	5.37
15	A	1524	1456	4.88
16	A	1521	1453	8.90
17	A	1518	1449	0.43
18	A	1507	1439	0.96
19	A	1504	1436	6.06
20	A	1443	1379	3.11
21	A	1443	1378	0.82
22	A	1423	1359	0.34
23	A	1363	1301	0.87
24	A	1351	1291	0.41
25	A	1335	1275	0.11
26	A	1311	1252	5.15
27	A	1275	1217	0.64
28	A	1198	1144	0.07
29	A	1137	1086	0.60
30	A	1116	1065	1.35
31	A	1082	1034	1.40
32	A	1079	1031	1.33
33	A	1055	1007	3.14
34	A	1001	956	34.02
35	A	941	898	3.08
36	A	918	877	1.42
37	A	885	845	0.18
38	A	778	744	0.17
39	A	749	716	1.18
40	A	538	514	0.08
41	A	391	374	1.11
42	A	312	298	0.69
43	A	286	273	1.25
44	A	245	234	0.03
45	A	200	191	0.55
46	A	144	138	0.29
47	A	90	86	0.04
48	A	76	73	0.16

Unscaled Zero Point Vibrational Energy (zpe) 36626.2 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 34981.7 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 CCD/6-311G**

A	B	C
0.48858	0.04019	0.03975

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.183	0.223	-0.165
C2	1.795	-0.362	-0.234
C3	0.744	0.086	0.461
C4	-0.648	-0.486	0.378
C5	-1.673	0.527	-0.157
C6	-3.094	-0.044	-0.207
H7	3.217	1.070	0.528
H8	3.909	-0.527	0.172
H9	3.511	0.572	-1.152
H10	1.658	-1.213	-0.904
H11	0.876	0.940	1.130
H12	-0.969	-0.819	1.377
H13	-0.642	-1.375	-0.267
H14	-1.363	0.846	-1.160
H15	-1.657	1.424	0.477
H16	-3.806	0.691	-0.597
H17	-3.134	-0.929	-0.854
H18	-3.429	-0.344	0.793

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5072	2.5218	3.9339	4.8656	6.2827	1.0950	1.0971	1.0970	2.2210	2.7408	4.5499	4.1465	4.6948	5.0280	7.0177	6.4578	6.7049
C2	1.5072		1.3378	2.5223	3.5814	4.8997	2.1572	2.1586	2.1583	1.0917	2.0977	3.2321	2.6398	3.5058	3.9515	5.7108	5.0003	5.3244
C3	2.5218	1.3378		1.5074	2.5332	3.8976	2.6631	3.2369	3.2396	2.0943	1.0927	2.1432	2.1414	2.7644	2.7483	4.7100	4.2185	4.2080
C4	3.9339	2.5223	1.5074		1.5372	2.5534	4.1700	4.5619	4.5566	2.7368	2.2188	1.1002	1.0983	2.1570	2.1622	3.5084	2.8094	2.8150
C5	4.8656	3.5814	2.5332	1.5372		1.5321	4.9683	5.6903	5.2793	3.8317	2.8860	2.1586	2.1659	1.0977	1.0985	2.1838	2.1770	2.1777
C6	6.2827	4.8997	3.8976	2.5534	1.5321		6.4512	7.0297	6.7008	4.9428	4.3038	2.7613	2.7901	2.1675	2.1652	1.0955	1.0966	1.0966
H7	1.0950	2.1572	2.6631	4.1700	4.9683	6.4512		1.7763	1.7762	3.1136	2.4210	4.6711	4.6375	4.8866	4.8879	7.1230	6.8005	6.8004
H8	1.0971	2.1586	3.2369	4.5619	5.6903	7.0297	1.7763		1.7665	2.5874	3.5021	5.0329	4.6500	5.6082	5.9059	7.8481	7.1284	7.3663
H9	1.0970	2.1583	3.2396	4.5566	5.2793	6.7008	1.7762	1.7665		2.5854	3.5051	5.3294	4.6717	4.8817	5.4855	7.3389	6.8191	7.2655
H10	2.2210	1.0917	2.0943	2.7368	3.8317	4.9428	3.1136	2.5874	2.5854		3.0631	3.5007	2.3920	3.6650	4.4553	5.7942	4.8004	5.4324
H11	2.7408	2.0977	1.0927	2.2188	2.8860	4.3038	2.4210	3.5021	3.5051	3.0631		2.5614	3.1009	3.2046	2.6610	4.9971	4.8490	4.5052
H12	4.5499	3.2321	2.1432	1.1002	2.1586	2.7613	4.6711	5.0329	5.3294	3.5007	2.5614		1.7654	3.0601	2.5127	3.7717	3.1101	2.5725
H13	4.1465	2.6398	2.1414	1.0983	2.1659	2.7901	4.6375	4.6500	4.6717	2.3920	3.1009	1.7654		2.5001	3.0685	3.7930	2.5983	3.1549
H14	4.6948	3.5058	2.7644	2.1570	1.0977	2.1675	4.8866	5.6082	4.8817	3.6650	3.2046	3.0601	2.5001		1.7608	2.5117	2.5266	3.0821
H15	5.0280	3.9515	2.7483	2.1622	1.0985	2.1652	4.8879	5.9059	5.4855	4.4553	2.6610	2.5127	3.0685	1.7608		2.5114	3.0804	2.5223
H16	7.0177	5.7108	4.7100	3.5084	2.1838	1.0955	7.1230	7.8481	7.3389	5.7942	4.9971	3.7717	3.7930	2.5117	2.5114		1.7732	1.7738
H17	6.4578	5.0003	4.2185	2.8094	2.1770	1.0966	6.8005	7.1284	6.8191	4.8004	4.8490	3.1101	2.5983	2.5266	3.0804	1.7732		1.7726
H18	6.7049	5.3244	4.2080	2.8150	2.1777	1.0966	6.8004	7.3663	7.2655	5.4324	4.5052	2.5725	3.1549	3.0821	2.5223	1.7738	1.7726

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.741		C1	C2	H10	116.521
C2	C1	H7	110.996		C2	C1	H8	110.985
C2	C1	H9	110.966		C2	C3	C4	124.768
C2	C3	H11	118.979		C3	C2	H10	118.737
C3	C4	C5	112.612		C3	C4	H12	109.560
C3	C4	H13	109.530		C4	C3	H11	116.245
C4	C5	C6	112.591		C4	C5	H14	108.752
C4	C5	H15	109.105		C5	C4	H12	108.727
C5	C4	H13	109.408		C5	C6	H16	111.336
C5	C6	H17	110.735		C5	C6	H18	110.787
C6	C5	H14	109.919		C6	C5	H15	109.694
H7	C1	H8	108.257		H7	C1	H9	108.251
H8	C1	H9	107.246		H12	C4	H13	106.835
H14	C5	H15	106.595		H16	C6	H17	107.975
H16	C6	H18	108.030		H17	C6	H18	107.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability