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

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	-235.123745
Energy at 298.15K	-235.136032
HF Energy	-234.198400
Nuclear repulsion energy	226.628445

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	3216	3015	48.07
2	A	3202	3003	25.83
3	A	3197	2998	11.96
4	A	3197	2998	29.31
5	A	3194	2995	49.76
6	A	3174	2976	26.97
7	A	3159	2962	25.46
8	A	3137	2941	4.34
9	A	3111	2917	22.83
10	A	3109	2915	41.14
11	A	3105	2912	32.43
12	A	3090	2897	21.78
13	A	1800	1688	0.39
14	A	1570	1473	2.93
15	A	1562	1464	3.88
16	A	1559	1461	6.26
17	A	1555	1458	0.33
18	A	1543	1447	0.72
19	A	1542	1446	4.47
20	A	1476	1384	1.76
21	A	1475	1383	1.02
22	A	1450	1359	0.59
23	A	1390	1303	0.84
24	A	1376	1290	0.53
25	A	1359	1275	0.09
26	A	1336	1252	7.34
27	A	1298	1217	0.66
28	A	1218	1142	0.07
29	A	1153	1081	0.54
30	A	1130	1060	0.73
31	A	1101	1032	1.17
32	A	1094	1026	1.89
33	A	1071	1004	2.63
34	A	1019	956	25.74
35	A	956	896	2.63
36	A	930	872	1.56
37	A	897	841	0.20
38	A	785	736	0.20
39	A	756	709	1.31
40	A	543	509	0.08
41	A	394	370	0.99
42	A	317	297	0.61
43	A	290	272	1.05
44	A	254	238	0.02
45	A	200	188	0.51
46	A	146	137	0.21
47	A	94	88	0.03
48	A	76	72	0.13

Unscaled Zero Point Vibrational Energy (zpe) 37304.0 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 34976.2 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
0.49378	0.04032	0.03986

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	3.177	0.220	-0.165
C2	1.795	-0.365	-0.229
C3	0.742	0.094	0.454
C4	-0.646	-0.480	0.379
C5	-1.674	0.524	-0.159
C6	-3.089	-0.048	-0.205
H7	3.209	1.075	0.510
H8	3.901	-0.517	0.187
H9	3.510	0.553	-1.150
H10	1.663	-1.224	-0.882
H11	0.871	0.955	1.106
H12	-0.964	-0.810	1.374
H13	-0.640	-1.370	-0.257
H14	-1.368	0.840	-1.159
H15	-1.660	1.421	0.466
H16	-3.800	0.682	-0.592
H17	-3.131	-0.930	-0.846
H18	-3.421	-0.344	0.792

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5027	2.5163	3.9252	4.8605	6.2726	1.0899	1.0919	1.0920	2.2119	2.7345	4.5367	4.1363	4.6936	5.0238	7.0058	6.4488	6.6917
C2	1.5027		1.3366	2.5183	3.5811	4.8944	2.1491	2.1527	2.1526	1.0868	2.0928	3.2218	2.6341	3.5096	3.9505	5.7036	4.9966	5.3153
C3	2.5163	1.3366		1.5040	2.5287	3.8899	2.6553	3.2294	3.2327	2.0905	1.0879	2.1383	2.1349	2.7584	2.7438	4.6978	4.2117	4.1998
C4	3.9252	2.5183	1.5040		1.5334	2.5485	4.1588	4.5520	4.5478	2.7341	2.2114	1.0956	1.0937	2.1510	2.1561	3.4985	2.8065	2.8090
C5	4.8605	3.5811	2.5287	1.5334		1.5274	4.9585	5.6819	5.2779	3.8351	2.8740	2.1518	2.1592	1.0929	1.0937	2.1760	2.1703	2.1706
C6	6.2726	4.8944	3.8899	2.5485	1.5274		6.4370	7.0174	6.6940	4.9421	4.2902	2.7547	2.7836	2.1594	2.1569	1.0903	1.0912	1.0912
H7	1.0899	2.1491	2.6553	4.1588	4.9585	6.4370		1.7667	1.7668	3.1002	2.4156	4.6593	4.6235	4.8768	4.8806	7.1056	6.7862	6.7860
H8	1.0919	2.1527	3.2294	4.5520	5.6819	7.0174	1.7667		1.7571	2.5792	3.4927	5.0168	4.6420	5.6051	5.8959	7.8332	7.1201	7.3499
H9	1.0920	2.1526	3.2327	4.5478	5.2779	6.6940	1.7668	1.7571		2.5769	3.4960	5.3150	4.6603	4.8863	5.4859	7.3327	6.8120	7.2543
H10	2.2119	1.0868	2.0905	2.7341	3.8351	4.9421	3.1002	2.5792	2.5769		3.0542	3.4875	2.3906	3.6768	4.4556	5.7932	4.8034	5.4246
H11	2.7345	2.0928	1.0879	2.2114	2.8740	4.2902	2.4156	3.4927	3.4960	3.0542		2.5598	3.0897	3.1868	2.6513	4.9775	4.8353	4.4955
H12	4.5367	3.2218	2.1383	1.0956	2.1518	2.7547	4.6593	5.0168	5.3150	3.4875	2.5598		1.7551	3.0496	2.5069	3.7596	3.1044	2.5679
H13	4.1363	2.6341	2.1349	1.0937	2.1592	2.7836	4.6235	4.6420	4.6603	2.3906	3.0897	1.7551		2.4947	3.0581	3.7826	2.5972	3.1446
H14	4.6936	3.5096	2.7584	2.1510	1.0929	2.1594	4.8768	5.6051	4.8863	3.6768	3.1868	3.0496	2.4947		1.7507	2.5025	2.5182	3.0701
H15	5.0238	3.9505	2.7438	2.1561	1.0937	2.1569	4.8806	5.8959	5.4859	4.4556	2.6513	2.5069	3.0581	1.7507		2.4995	3.0684	2.5153
H16	7.0058	5.7036	4.6978	3.4985	2.1760	1.0903	7.1056	7.8332	7.3327	5.7932	4.9775	3.7596	3.7826	2.5025	2.4995		1.7639	1.7642
H17	6.4488	4.9966	4.2117	2.8065	2.1703	1.0912	6.7862	7.1201	6.8120	4.8034	4.8353	3.1044	2.5972	2.5182	3.0684	1.7639		1.7629
H18	6.6917	5.3153	4.1998	2.8090	2.1706	1.0912	6.7860	7.3499	7.2543	5.4246	4.4955	2.5679	3.1446	3.0701	2.5153	1.7642	1.7629

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.715		C1	C2	H10	116.417
C2	C1	H7	110.981		C2	C1	H8	111.148
C2	C1	H9	111.136		C2	C3	C4	124.787
C2	C3	H11	119.002		C3	C2	H10	118.868
C3	C4	C5	112.716		C3	C4	H12	109.689
C3	C4	H13	109.527		C4	C3	H11	116.203
C4	C5	C6	112.738		C4	C5	H14	108.821
C4	C5	H15	109.166		C5	C4	H12	108.727
C5	C4	H13	109.417		C5	C6	H16	111.361
C5	C6	H17	110.849		C5	C6	H18	110.873
C6	C5	H14	109.888		C6	C5	H15	109.636
H7	C1	H8	108.138		H7	C1	H9	108.146
H8	C1	H9	107.136		H12	C4	H13	106.576
H14	C5	H15	106.387		H16	C6	H17	107.912
H16	C6	H18	107.940		H17	C6	H18	107.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability