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

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	-235.085796
Energy at 298.15K	-235.098104
HF Energy	-234.198295
Nuclear repulsion energy	227.309384

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	3231	3019	42.63
2	A	3224	3012	30.83
3	A	3222	3010	42.73
4	A	3218	3006	4.39
5	A	3212	3002	15.62
6	A	3199	2989	21.22
7	A	3182	2974	22.32
8	A	3157	2950	5.28
9	A	3126	2921	42.66
10	A	3125	2920	15.57
11	A	3118	2913	29.14
12	A	3101	2898	20.87
13	A	1767	1651	0.42
14	A	1568	1466	3.42
15	A	1562	1460	4.83
16	A	1557	1455	7.19
17	A	1552	1450	0.43
18	A	1541	1440	4.63
19	A	1536	1436	1.54
20	A	1468	1372	1.59
21	A	1466	1370	1.60
22	A	1434	1340	0.89
23	A	1382	1291	1.07
24	A	1370	1280	0.37
25	A	1353	1264	0.08
26	A	1327	1240	5.91
27	A	1294	1209	0.72
28	A	1216	1136	0.07
29	A	1151	1076	1.11
30	A	1135	1060	0.91
31	A	1096	1024	1.92
32	A	1094	1022	0.58
33	A	1071	1001	4.36
34	A	1020	953	26.66
35	A	955	893	3.69
36	A	931	869	2.08
37	A	895	836	0.35
38	A	779	728	0.38
39	A	758	708	1.68
40	A	544	508	0.11
41	A	395	369	1.12
42	A	317	296	0.69
43	A	292	273	1.08
44	A	260	243	0.02
45	A	205	192	0.63
46	A	148	138	0.25
47	A	96	90	0.03
48	A	77	72	0.16

Unscaled Zero Point Vibrational Energy (zpe) 37362.3 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 34911.3 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
0.48923	0.04071	0.04027

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	3.161	0.228	-0.165
C2	1.785	-0.354	-0.245
C3	0.737	0.070	0.472
C4	-0.646	-0.495	0.374
C5	-1.660	0.526	-0.144
C6	-3.074	-0.035	-0.214
H7	3.195	1.047	0.551
H8	3.890	-0.522	0.143
H9	3.485	0.609	-1.133
H10	1.642	-1.180	-0.935
H11	0.875	0.897	1.162
H12	-0.975	-0.847	1.356
H13	-0.639	-1.366	-0.286
H14	-1.343	0.864	-1.132
H15	-1.644	1.406	0.502
H16	-3.778	0.706	-0.588
H17	-3.115	-0.899	-0.875
H18	-3.413	-0.353	0.771

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4961	2.5114	3.9119	4.8299	6.2403	1.0881	1.0901	1.0901	2.2093	2.7268	4.5355	4.1226	4.6502	4.9919	6.9685	6.4153	6.6653
C2	1.4961		1.3387	2.5122	3.5569	4.8693	2.1413	2.1466	2.1464	1.0857	2.0916	3.2281	2.6272	3.4720	3.9260	5.6738	4.9699	5.2960
C3	2.5114	1.3387		1.4964	2.5160	3.8729	2.6471	3.2248	3.2280	2.0883	1.0868	2.1333	2.1277	2.7436	2.7300	4.6809	4.1933	4.1815
C4	3.9119	2.5122	1.4964		1.5293	2.5400	4.1428	4.5413	4.5334	2.7237	2.2073	1.0941	1.0924	2.1445	2.1507	3.4897	2.7960	2.7989
C5	4.8299	3.5569	2.5160	1.5293		1.5228	4.9321	5.6548	5.2395	3.8000	2.8754	2.1461	2.1541	1.0911	1.0920	2.1719	2.1639	2.1642
C6	6.2403	4.8693	3.8729	2.5400	1.5228		6.4075	6.9895	6.6539	4.9065	4.2840	2.7441	2.7753	2.1555	2.1525	1.0884	1.0891	1.0891
H7	1.0881	2.1413	2.6471	4.1428	4.9321	6.4075		1.7636	1.7637	3.0949	2.4044	4.6504	4.6071	4.8436	4.8527	7.0741	6.7554	6.7584
H8	1.0901	2.1466	3.2248	4.5413	5.6548	6.9895	1.7636		1.7530	2.5779	3.4846	5.0236	4.6268	5.5611	5.8707	7.7999	7.0878	7.3312
H9	1.0901	2.1464	3.2280	4.5334	5.2395	6.6539	1.7637	1.7530		2.5757	3.4877	5.3107	4.6505	4.8345	5.4419	7.2843	6.7745	7.2200
H10	2.2093	1.0857	2.0883	2.7237	3.8000	4.9065	3.0949	2.5779	2.5757		3.0502	3.4941	2.3796	3.6230	4.4218	5.7498	4.7656	5.3989
H11	2.7268	2.0916	1.0868	2.2073	2.8754	4.2840	2.4044	3.4846	3.4877	3.0502		2.5501	3.0840	3.1911	2.6527	4.9748	4.8263	4.4833
H12	4.5355	3.2281	2.1333	1.0941	2.1461	2.7441	4.6504	5.0236	5.3107	3.4941	2.5501		1.7539	3.0419	2.5007	3.7483	3.0916	2.5555
H13	4.1226	2.6272	2.1277	1.0924	2.1541	2.7753	4.6071	4.6268	4.6505	2.3796	3.0840	1.7539		2.4860	3.0516	3.7729	2.5867	3.1358
H14	4.6502	3.4720	2.7436	2.1445	1.0911	2.1555	4.8436	5.5611	4.8345	3.6230	3.1911	3.0419	2.4860		1.7484	2.5005	2.5124	3.0638
H15	4.9919	3.9260	2.7300	2.1507	1.0920	2.1525	4.8527	5.8707	5.4419	4.4218	2.6527	2.5007	3.0516	1.7484		2.4968	3.0618	2.5092
H16	6.9685	5.6738	4.6809	3.4897	2.1719	1.0884	7.0741	7.7999	7.2843	5.7498	4.9748	3.7483	3.7729	2.5005	2.4968		1.7606	1.7609
H17	6.4153	4.9699	4.1933	2.7960	2.1639	1.0891	6.7554	7.0878	6.7745	4.7656	4.8263	3.0916	2.5867	2.5124	3.0618	1.7606		1.7595
H18	6.6653	5.2960	4.1815	2.7989	2.1642	1.0891	6.7584	7.3312	7.2200	5.3989	4.4833	2.5555	3.1358	3.0638	2.5092	1.7609	1.7595

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.643		C1	C2	H10	116.784
C2	C1	H7	110.926		C2	C1	H8	111.237
C2	C1	H9	111.215		C2	C3	C4	124.684
C2	C3	H11	118.789		C3	C2	H10	118.572
C3	C4	C5	112.510		C3	C4	H12	109.907
C3	C4	H13	109.558		C4	C3	H11	116.511
C4	C5	C6	112.657		C4	C5	H14	108.697
C4	C5	H15	109.131		C5	C4	H12	108.655
C5	C4	H13	109.367		C5	C6	H16	111.477
C5	C6	H17	110.794		C5	C6	H18	110.818
C6	C5	H14	110.002		C6	C5	H15	109.720
H7	C1	H8	108.127		H7	C1	H9	108.132
H8	C1	H9	107.041		H12	C4	H13	106.670
H14	C5	H15	106.434		H16	C6	H17	107.909
H16	C6	H18	107.938		H17	C6	H18	107.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability