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

Vibrational Frequencies calculated at MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-235.065397
Energy at 298.15K	-235.077659
HF Energy	-234.202080
Nuclear repulsion energy	226.805589

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 MP2/6-31+G**

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	3218	3027	47.12
2	A	3206	3015	34.02
3	A	3203	3013	41.25
4	A	3203	3013	13.81
5	A	3200	3010	11.18
6	A	3184	2995	17.40
7	A	3166	2978	21.95
8	A	3141	2955	4.69
9	A	3110	2925	47.72
10	A	3109	2925	21.63
11	A	3105	2920	34.73
12	A	3087	2903	21.37
13	A	1745	1642	0.42
14	A	1548	1456	6.49
15	A	1544	1452	5.91
16	A	1541	1449	11.30
17	A	1535	1444	0.73
18	A	1521	1431	1.30
19	A	1519	1429	6.83
20	A	1456	1369	2.14
21	A	1453	1367	3.03
22	A	1420	1336	0.62
23	A	1371	1289	1.09
24	A	1356	1276	0.55
25	A	1340	1261	0.11
26	A	1317	1239	4.17
27	A	1281	1205	0.47
28	A	1208	1137	0.06
29	A	1143	1075	1.09
30	A	1128	1061	1.75
31	A	1088	1024	2.20
32	A	1083	1019	1.53
33	A	1062	999	4.29
34	A	996	937	45.18
35	A	948	892	4.19
36	A	924	869	1.74
37	A	890	837	0.16
38	A	771	725	0.40
39	A	752	707	1.05
40	A	540	508	0.09
41	A	393	369	1.44
42	A	315	296	0.94
43	A	289	272	1.53
44	A	254	239	0.02
45	A	201	189	0.85
46	A	146	138	0.30
47	A	95	89	0.13
48	A	78	74	0.29

Unscaled Zero Point Vibrational Energy (zpe) 37091.0 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 34887.7 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 MP2/6-31+G**

A	B	C
0.49090	0.04047	0.04002

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.172	0.223	-0.166
C2	1.793	-0.362	-0.234
C3	0.736	0.087	0.464
C4	-0.647	-0.484	0.379
C5	-1.667	0.524	-0.158
C6	-3.083	-0.044	-0.208
H7	3.202	1.066	0.524
H8	3.898	-0.520	0.170
H9	3.500	0.572	-1.147
H10	1.652	-1.212	-0.899
H11	0.872	0.938	1.129
H12	-0.973	-0.818	1.370
H13	-0.636	-1.368	-0.266
H14	-1.356	0.839	-1.157
H15	-1.652	1.419	0.472
H16	-3.792	0.689	-0.593
H17	-3.124	-0.923	-0.853
H18	-3.415	-0.344	0.787

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4993	2.5193	3.9216	4.8486	6.2601	1.0901	1.0917	1.0918	2.2142	2.7343	4.5410	4.1280	4.6759	5.0102	6.9925	6.4356	6.6799
C2	1.4993		1.3437	2.5187	3.5729	4.8859	2.1449	2.1492	2.1492	1.0876	2.0968	3.2298	2.6292	3.4945	3.9414	5.6943	4.9870	5.3076
C3	2.5193	1.3437		1.4989	2.5210	3.8796	2.6538	3.2325	3.2352	2.0935	1.0888	2.1357	2.1292	2.7516	2.7342	4.6889	4.2016	4.1865
C4	3.9216	2.5187	1.4989		1.5316	2.5436	4.1521	4.5496	4.5429	2.7293	2.2122	1.0958	1.0943	2.1477	2.1538	3.4946	2.8007	2.8020
C5	4.8486	3.5729	2.5210	1.5316		1.5257	4.9468	5.6718	5.2611	3.8190	2.8767	2.1490	2.1583	1.0931	1.0939	2.1751	2.1676	2.1682
C6	6.2601	4.8859	3.8796	2.5436	1.5257		6.4238	7.0067	6.6773	4.9256	4.2885	2.7460	2.7827	2.1589	2.1561	1.0904	1.0911	1.0912
H7	1.0901	2.1449	2.6538	4.1521	4.9468	6.4238		1.7676	1.7677	3.1006	2.4105	4.6578	4.6131	4.8637	4.8669	7.0930	6.7726	6.7712
H8	1.0917	2.1492	3.2325	4.5496	5.6718	7.0067	1.7676		1.7570	2.5811	3.4928	5.0250	4.6329	5.5868	5.8860	7.8216	7.1070	7.3413
H9	1.0918	2.1492	3.2352	4.5429	5.2611	6.6773	1.7677	1.7570		2.5799	3.4951	5.3171	4.6525	4.8631	5.4655	7.3136	6.7963	7.2386
H10	2.2142	1.0876	2.0935	2.7293	3.8190	4.9256	3.1006	2.5811	2.5799		3.0565	3.4924	2.3795	3.6503	4.4401	5.7747	4.7851	5.4111
H11	2.7343	2.0968	1.0888	2.2122	2.8767	4.2885	2.4105	3.4928	3.4951	3.0565		2.5587	3.0888	3.1936	2.6517	4.9783	4.8331	4.4883
H12	4.5410	3.2298	2.1357	1.0958	2.1490	2.7460	4.6578	5.0250	5.3171	3.4924	2.5587		1.7590	3.0463	2.5040	3.7515	3.0954	2.5557
H13	4.1280	2.6292	2.1292	1.0943	2.1583	2.7827	4.6131	4.6329	4.6525	2.3795	3.0888	1.7590		2.4874	3.0568	3.7816	2.5947	3.1440
H14	4.6759	3.4945	2.7516	2.1477	1.0931	2.1589	4.8637	5.5868	4.8631	3.6503	3.1936	3.0463	2.4874		1.7538	2.5048	2.5142	3.0691
H15	5.0102	3.9414	2.7342	2.1538	1.0939	2.1561	4.8669	5.8860	5.4655	4.4401	2.6517	2.5040	3.0568	1.7538		2.4998	3.0669	2.5133
H16	6.9925	5.6943	4.6889	3.4946	2.1751	1.0904	7.0930	7.8216	7.3136	5.7747	4.9783	3.7515	3.7816	2.5048	2.4998		1.7639	1.7645
H17	6.4356	4.9870	4.2016	2.8007	2.1676	1.0911	6.7726	7.1070	6.7963	4.7851	4.8331	3.0954	2.5947	2.5142	3.0669	1.7639		1.7638
H18	6.6799	5.3076	4.1865	2.8020	2.1682	1.0912	6.7712	7.3413	7.2386	5.4111	4.4883	2.5557	3.1440	3.0691	2.5133	1.7645	1.7638

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.690		C1	C2	H10	116.823
C2	C1	H7	110.868		C2	C1	H8	111.110
C2	C1	H9	111.108		C2	C3	C4	124.669
C2	C3	H11	118.712		C3	C2	H10	118.486
C3	C4	C5	112.580		C3	C4	H12	109.812
C3	C4	H13	109.389		C4	C3	H11	116.606
C4	C5	C6	112.602		C4	C5	H14	108.673
C4	C5	H15	109.104		C5	C4	H12	108.614
C5	C4	H13	109.424		C5	C6	H16	111.405
C5	C6	H17	110.759		C5	C6	H18	110.808
C6	C5	H14	109.957		C6	C5	H15	109.690
H7	C1	H8	108.225		H7	C1	H9	108.228
H8	C1	H9	107.157		H12	C4	H13	106.855
H14	C5	H15	106.630		H16	C6	H17	107.914
H16	C6	H18	107.965		H17	C6	H18	107.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability