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

Vibrational Frequencies calculated at MP2=FULL/3-21G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-233.440055
Energy at 298.15K	-233.452342
HF Energy	-232.882610
Nuclear repulsion energy	225.068474

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/3-21G*

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	3162	2998	51.75
2	A	3157	2993	42.72
3	A	3154	2990	30.45
4	A	3145	2982	7.41
5	A	3143	2979	5.78
6	A	3133	2970	20.72
7	A	3128	2965	6.56
8	A	3101	2939	4.72
9	A	3084	2924	27.57
10	A	3079	2919	18.45
11	A	3072	2912	21.33
12	A	3059	2900	15.76
13	A	1712	1623	0.35
14	A	1606	1522	4.58
15	A	1603	1519	5.63
16	A	1598	1515	7.84
17	A	1591	1508	1.61
18	A	1586	1503	6.07
19	A	1574	1492	2.19
20	A	1493	1415	2.76
21	A	1491	1414	3.83
22	A	1424	1350	1.03
23	A	1408	1335	0.95
24	A	1393	1320	0.31
25	A	1378	1306	0.19
26	A	1360	1289	1.29
27	A	1320	1251	0.03
28	A	1215	1151	0.03
29	A	1153	1093	2.58
30	A	1131	1072	0.08
31	A	1110	1053	6.86
32	A	1062	1007	3.57
33	A	1024	971	35.46
34	A	1017	964	0.77
35	A	960	911	1.62
36	A	915	867	2.57
37	A	893	847	1.37
38	A	789	748	1.06
39	A	763	723	2.62
40	A	550	522	0.18
41	A	393	372	1.36
42	A	318	302	0.64
43	A	295	279	1.08
44	A	253	240	0.02
45	A	196	185	0.86
46	A	147	139	0.35
47	A	95	90	0.02
48	A	73	69	0.19

Unscaled Zero Point Vibrational Energy (zpe) 37151.5 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 35219.7 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=FULL/3-21G*

A	B	C
0.46869	0.04005	0.03963

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.188	0.255	-0.150
C2	1.789	-0.323	-0.290
C3	0.749	-0.002	0.498
C4	-0.656	-0.555	0.339
C5	-1.662	0.551	-0.092
C6	-3.104	0.000	-0.229
H7	3.222	0.972	0.678
H8	3.922	-0.536	0.046
H9	3.492	0.772	-1.068
H10	1.646	-1.050	-1.091
H11	0.888	0.728	1.298
H12	-0.998	-0.997	1.285
H13	-0.653	-1.351	-0.418
H14	-1.328	0.970	-1.048
H15	-1.642	1.361	0.648
H16	-3.798	0.790	-0.537
H17	-3.135	-0.800	-0.977
H18	-3.447	-0.410	0.728

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5203	2.5367	3.9591	4.8598	6.2979	1.0959	1.0967	1.0966	2.2284	2.7593	4.5995	4.1725	4.6604	5.0198	7.0174	6.4638	6.7259
C2	1.5203		1.3432	2.5354	3.5656	4.9041	2.1605	2.1696	2.1690	1.0910	2.1067	3.2718	2.6531	3.4595	3.9361	5.7022	4.9947	5.3346
C3	2.5367	1.3432		1.5184	2.5433	3.9212	2.6640	3.2487	3.2514	2.1037	1.0921	2.1594	2.1508	2.7666	2.7573	4.7303	4.2307	4.2221
C4	3.9591	2.5354	1.5184		1.5554	2.5733	4.1818	4.5875	4.5764	2.7551	2.2244	1.0992	1.0990	2.1684	2.1768	3.5277	2.8172	2.8213
C5	4.8598	3.5656	2.5433	1.5554		1.5495	4.9626	5.6905	5.2498	3.8086	2.9095	2.1752	2.1776	1.0965	1.0974	2.1947	2.1855	2.1862
C6	6.2979	4.9041	3.9212	2.5733	1.5495		6.4644	7.0517	6.6933	4.9407	4.3352	2.7785	2.8050	2.1830	2.1809	1.0953	1.0957	1.0958
H7	1.0959	2.1605	2.6640	4.1818	4.9626	6.4644		1.7782	1.7782	3.1145	2.4278	4.6964	4.6496	4.8672	4.8805	7.1269	6.8039	6.8108
H8	1.0967	2.1696	3.2487	4.5875	5.6905	7.0517	1.7782		1.7721	2.5954	3.5172	5.0947	4.6705	5.5709	5.9098	7.8546	7.1357	7.4012
H9	1.0966	2.1690	3.2514	4.5764	5.2498	6.6933	1.7782	1.7721		2.5936	3.5186	5.3691	4.7024	4.8239	5.4451	7.3088	6.8110	7.2637
H10	2.2284	1.0910	2.1037	2.7551	3.8086	4.9407	3.1145	2.5954	2.5936		3.0729	3.5557	2.4148	3.5962	4.4332	5.7734	4.7892	5.4458
H11	2.7593	2.1067	1.0921	2.2244	2.9095	4.3352	2.4278	3.5172	3.5186	3.0729		2.5554	3.1052	3.2367	2.6882	5.0325	4.8674	4.5174
H12	4.5995	3.2718	2.1594	1.0992	2.1752	2.7785	4.6964	5.0947	5.3691	3.5557	2.5554		1.7739	3.0699	2.5259	3.7879	3.1183	2.5788
H13	4.1725	2.6531	2.1508	1.0990	2.1776	2.8050	4.6496	4.6705	4.7024	2.4148	3.1052	1.7739		2.4987	3.0777	3.8062	2.6031	3.1628
H14	4.6604	3.4595	2.7666	2.1684	1.0965	2.1830	4.8672	5.5709	4.8239	3.5962	3.2367	3.0699	2.4987		1.7688	2.5285	2.5301	3.0898
H15	5.0198	3.9361	2.7573	2.1768	1.0974	2.1809	4.8805	5.9098	5.4451	4.4332	2.6882	2.5259	3.0777	1.7688		2.5249	3.0882	2.5293
H16	7.0174	5.7022	4.7303	3.5277	2.1947	1.0953	7.1269	7.8546	7.3088	5.7734	5.0325	3.7879	3.8062	2.5285	2.5249		1.7775	1.7778
H17	6.4638	4.9947	4.2307	2.8172	2.1855	1.0957	6.8039	7.1357	6.8110	4.7892	4.8674	3.1183	2.6031	2.5301	3.0882	1.7775		1.7766
H18	6.7259	5.3346	4.2221	2.8213	2.1862	1.0958	6.8108	7.4012	7.2637	5.4458	4.5174	2.5788	3.1628	3.0898	2.5293	1.7778	1.7766

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.593		C1	C2	H10	116.184
C2	C1	H7	110.283		C2	C1	H8	110.966
C2	C1	H9	110.914		C2	C3	C4	124.634
C2	C3	H11	119.422		C3	C2	H10	119.222
C3	C4	C5	111.665		C3	C4	H12	110.137
C3	C4	H13	109.470		C4	C3	H11	115.917
C4	C5	C6	111.951		C4	C5	H14	108.468
C4	C5	H15	109.062		C5	C4	H12	108.836
C5	C4	H13	109.033		C5	C6	H16	110.999
C5	C6	H17	110.246		C5	C6	H18	110.297
C6	C5	H14	110.003		C6	C5	H15	109.784
H7	C1	H8	108.392		H7	C1	H9	108.390
H8	C1	H9	107.799		H12	C4	H13	107.603
H14	C5	H15	107.456		H16	C6	H17	108.432
H16	C6	H18	108.464		H17	C6	H18	108.327

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability