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

Vibrational Frequencies calculated at MP2=FULL/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-235.246776
Energy at 298.15K	-235.259023
HF Energy	-234.237824
Nuclear repulsion energy	226.786617

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/6-311G**

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	3178	3015	44.00
2	A	3167	3004	31.95
3	A	3164	3002	48.59
4	A	3163	3001	9.23
5	A	3161	2998	8.35
6	A	3144	2983	19.32
7	A	3132	2971	17.93
8	A	3108	2949	3.63
9	A	3078	2920	40.07
10	A	3075	2917	22.88
11	A	3070	2912	30.98
12	A	3057	2900	19.70
13	A	1732	1643	0.57
14	A	1525	1447	6.03
15	A	1520	1441	6.26
16	A	1515	1437	10.36
17	A	1509	1431	0.81
18	A	1497	1420	5.79
19	A	1494	1418	2.66
20	A	1428	1355	2.08
21	A	1427	1354	3.13
22	A	1402	1330	0.55
23	A	1350	1280	1.13
24	A	1341	1272	0.40
25	A	1323	1255	0.17
26	A	1297	1230	3.37
27	A	1265	1200	0.67
28	A	1194	1132	0.07
29	A	1132	1074	1.45
30	A	1121	1063	1.57
31	A	1081	1026	0.89
32	A	1072	1017	0.89
33	A	1052	998	4.81
34	A	994	943	35.73
35	A	939	890	4.45
36	A	917	870	1.87
37	A	881	836	0.31
38	A	770	730	0.35
39	A	750	711	1.46
40	A	538	510	0.10
41	A	392	372	1.26
42	A	311	295	0.79
43	A	287	273	1.28
44	A	250	237	0.03
45	A	206	195	0.68
46	A	146	138	0.33
47	A	92	87	0.05
48	A	77	73	0.19

Unscaled Zero Point Vibrational Energy (zpe) 36661.7 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 34777.3 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/6-311G**

A	B	C
0.48360	0.04062	0.04019

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.165	0.231	-0.165
C2	1.785	-0.351	-0.251
C3	0.738	0.060	0.479
C4	-0.648	-0.502	0.372
C5	-1.659	0.530	-0.140
C6	-3.077	-0.030	-0.218
H7	3.201	1.040	0.569
H8	3.896	-0.530	0.126
H9	3.483	0.632	-1.133
H10	1.636	-1.167	-0.959
H11	0.881	0.877	1.188
H12	-0.981	-0.861	1.356
H13	-0.642	-1.369	-0.300
H14	-1.336	0.875	-1.128
H15	-1.641	1.406	0.520
H16	-3.783	0.717	-0.591
H17	-3.114	-0.894	-0.888
H18	-3.419	-0.357	0.769

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5000	2.5166	3.9195	4.8328	6.2474	1.0931	1.0951	1.0951	2.2187	2.7322	4.5485	4.1314	4.6473	4.9944	6.9775	6.4196	6.6753
C2	1.5000		1.3408	2.5160	3.5566	4.8727	2.1481	2.1517	2.1514	1.0906	2.0970	3.2387	2.6322	3.4660	3.9267	5.6796	4.9701	5.3028
C3	2.5166	1.3408		1.4991	2.5196	3.8790	2.6530	3.2318	3.2347	2.0925	1.0917	2.1377	2.1334	2.7475	2.7338	4.6919	4.1972	4.1875
C4	3.9195	2.5160	1.4991		1.5326	2.5437	4.1515	4.5505	4.5408	2.7258	2.2147	1.0985	1.0970	2.1494	2.1560	3.4986	2.7971	2.8028
C5	4.8328	3.5566	2.5196	1.5326		1.5269	4.9381	5.6612	5.2382	3.7954	2.8868	2.1520	2.1599	1.0958	1.0966	2.1794	2.1695	2.1703
C6	6.2474	4.8727	3.8790	2.5437	1.5269		6.4174	6.9991	6.6569	4.9042	4.2970	2.7496	2.7798	2.1633	2.1608	1.0935	1.0944	1.0944
H7	1.0931	2.1481	2.6530	4.1515	4.9381	6.4174		1.7733	1.7732	3.1077	2.4073	4.6608	4.6185	4.8474	4.8565	7.0873	6.7639	6.7688
H8	1.0951	2.1517	3.2318	4.5505	5.6612	6.9991	1.7733		1.7625	2.5867	3.4927	5.0398	4.6343	5.5605	5.8788	7.8123	7.0922	7.3448
H9	1.0951	2.1514	3.2347	4.5408	5.2382	6.6569	1.7732	1.7625		2.5843	3.4961	5.3244	4.6598	4.8254	5.4397	7.2870	6.7759	7.2273
H10	2.2187	1.0906	2.0925	2.7258	3.7954	4.9042	3.1077	2.5867	2.5843		3.0593	3.5066	2.3798	3.6093	4.4209	5.7486	4.7581	5.4029
H11	2.7322	2.0970	1.0917	2.2147	2.8868	4.2970	2.4073	3.4927	3.4961	3.0593		2.5524	3.0949	3.2064	2.6620	4.9940	4.8382	4.4926
H12	4.5485	3.2387	2.1377	1.0985	2.1520	2.7496	4.6608	5.0398	5.3244	3.5066	2.5524		1.7644	3.0512	2.5050	3.7591	3.0962	2.5578
H13	4.1314	2.6322	2.1334	1.0970	2.1599	2.7798	4.6185	4.6343	4.6598	2.3798	3.0949	1.7644		2.4901	3.0610	3.7815	2.5849	3.1429
H14	4.6473	3.4660	2.7475	2.1494	1.0958	2.1633	4.8474	5.5605	4.8254	3.6093	3.2064	3.0512	2.4901		1.7585	2.5104	2.5196	3.0751
H15	4.9944	3.9267	2.7338	2.1560	1.0966	2.1608	4.8565	5.8788	5.4397	4.4209	2.6620	2.5050	3.0610	1.7585		2.5091	3.0731	2.5160
H16	6.9775	5.6796	4.6919	3.4986	2.1794	1.0935	7.0873	7.8123	7.2870	5.7486	4.9940	3.7591	3.7815	2.5104	2.5091		1.7699	1.7706
H17	6.4196	4.9701	4.1972	2.7971	2.1695	1.0944	6.7639	7.0922	6.7759	4.7581	4.8382	3.0962	2.5849	2.5196	3.0731	1.7699		1.7690
H18	6.6753	5.3028	4.1875	2.8028	2.1703	1.0944	6.7688	7.3448	7.2273	5.4029	4.4926	2.5578	3.1429	3.0751	2.5160	1.7706	1.7690

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.628		C1	C2	H10	116.963
C2	C1	H7	110.894		C2	C1	H8	111.061
C2	C1	H9	111.043		C2	C3	C4	124.639
C2	C3	H11	118.741		C3	C2	H10	118.409
C3	C4	C5	112.413		C3	C4	H12	109.795
C3	C4	H13	109.551		C4	C3	H11	116.601
C4	C5	C6	112.491		C4	C5	H14	108.585
C4	C5	H15	109.049		C5	C4	H12	108.632
C5	C4	H13	109.335		C5	C6	H16	111.483
C5	C6	H17	110.640		C5	C6	H18	110.696
C6	C5	H14	110.058		C6	C5	H15	109.816
H7	C1	H8	108.269		H7	C1	H9	108.262
H8	C1	H9	107.169		H12	C4	H13	106.960
H14	C5	H15	106.661		H16	C6	H17	107.989
H16	C6	H18	108.048		H17	C6	H18	107.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability