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	-234.641160
Energy at 298.15K	-234.653426
HF Energy	-234.084543
Nuclear repulsion energy	224.362311

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	3149	2991	59.74
2	A	3140	2983	40.99
3	A	3137	2980	59.97
4	A	3131	2975	15.31
5	A	3129	2973	6.78
6	A	3117	2962	28.93
7	A	3096	2941	25.40
8	A	3066	2913	7.55
9	A	3053	2901	28.16
10	A	3048	2896	41.55
11	A	3046	2894	30.51
12	A	3022	2871	24.59
13	A	1723	1637	0.36
14	A	1579	1501	4.95
15	A	1573	1495	2.45
16	A	1572	1494	10.75
17	A	1567	1489	0.87
18	A	1554	1477	1.00
19	A	1553	1475	6.70
20	A	1489	1415	2.91
21	A	1484	1409	2.63
22	A	1430	1358	0.93
23	A	1396	1326	0.81
24	A	1377	1309	0.44
25	A	1362	1294	0.74
26	A	1353	1286	2.45
27	A	1311	1246	0.07
28	A	1221	1160	0.03
29	A	1153	1095	1.35
30	A	1120	1064	0.44
31	A	1117	1062	0.07
32	A	1095	1040	7.29
33	A	1058	1005	1.13
34	A	1009	959	34.86
35	A	961	913	2.27
36	A	921	875	2.56
37	A	905	860	0.56
38	A	785	746	0.79
39	A	759	721	1.89
40	A	545	518	0.14
41	A	391	372	1.26
42	A	317	301	0.67
43	A	290	276	1.10
44	A	247	234	0.02
45	A	195	185	0.69
46	A	145	137	0.27
47	A	93	88	0.03
48	A	75	71	0.17

Unscaled Zero Point Vibrational Energy (zpe) 36927.8 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 35085.1 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
0.48125	0.03950	0.03908

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	3.209	0.223	-0.169
C2	1.813	-0.363	-0.239
C3	0.749	0.085	0.469
C4	-0.652	-0.488	0.385
C5	-1.690	0.533	-0.154
C6	-3.121	-0.047	-0.214
H7	3.238	1.069	0.533
H8	3.942	-0.525	0.168
H9	3.541	0.587	-1.154
H10	1.678	-1.213	-0.916
H11	0.881	0.937	1.147
H12	-0.979	-0.836	1.381
H13	-0.644	-1.375	-0.272
H14	-1.374	0.856	-1.158
H15	-1.678	1.431	0.486
H16	-3.834	0.693	-0.604
H17	-3.155	-0.930	-0.868
H18	-3.460	-0.352	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		1.5159	2.5454	3.9652	4.9092	6.3363	1.0997	1.1005	1.1005	2.2286	2.7680	4.5899	4.1722	4.7313	5.0766	7.0725	6.5053	6.7618
C2	1.5159		1.3543	2.5459	3.6169	4.9444	2.1626	2.1740	2.1735	1.0956	2.1165	3.2626	2.6569	3.5340	3.9913	5.7568	5.0395	5.3717
C3	2.5454	1.3543		1.5162	2.5567	3.9321	2.6770	3.2650	3.2677	2.1138	1.0968	2.1603	2.1495	2.7836	2.7751	4.7462	4.2494	4.2435
C4	3.9652	2.5459	1.5162		1.5526	2.5790	4.1927	4.5996	4.5939	2.7657	2.2277	1.1044	1.1038	2.1706	2.1786	3.5357	2.8336	2.8397
C5	4.9092	3.6169	2.5567	1.5526		1.5450	5.0045	5.7400	5.3260	3.8698	2.9095	2.1757	2.1789	1.1017	1.1025	2.1968	2.1898	2.1907
C6	6.3363	4.9444	3.9321	2.5790	1.5450		6.4993	7.0900	6.7577	4.9887	4.3402	2.7849	2.8118	2.1816	2.1806	1.0989	1.0998	1.0999
H7	1.0997	2.1626	2.6770	4.1927	5.0045	6.4993		1.7803	1.7803	3.1214	2.4390	4.7043	4.6568	4.9169	4.9294	7.1730	6.8429	6.8516
H8	1.1005	2.1740	3.2650	4.5996	5.7400	7.0900	1.7803		1.7732	2.6035	3.5308	5.0783	4.6847	5.6508	5.9593	7.9092	7.1838	7.4300
H9	1.1005	2.1735	3.2677	4.5939	5.3260	6.7577	1.7803	1.7732		2.6013	3.5340	5.3739	4.7044	4.9223	5.5350	7.3963	6.8712	7.3251
H10	2.2286	1.0956	2.1138	2.7657	3.8698	4.9887	3.1214	2.6035	2.6013		3.0849	3.5330	2.4145	3.6957	4.4967	5.8409	4.8413	5.4809
H11	2.7680	2.1165	1.0968	2.2277	2.9095	4.3402	2.4390	3.5308	3.5340	3.0849		2.5804	3.1119	3.2255	2.6887	5.0358	4.8820	4.5427
H12	4.5899	3.2626	2.1603	1.1044	2.1757	2.7849	4.7043	5.0783	5.3739	3.5330	2.5804		1.7716	3.0769	2.5352	3.7988	3.1307	2.5964
H13	4.1722	2.6569	2.1495	1.1038	2.1789	2.8118	4.6568	4.6847	4.7044	2.4145	3.1119	1.7716		2.5092	3.0849	3.8166	2.6189	3.1780
H14	4.7313	3.5340	2.7836	2.1706	1.1017	2.1816	4.9169	5.6508	4.9223	3.6957	3.2255	3.0769	2.5092		1.7675	2.5271	2.5392	3.0975
H15	5.0766	3.9913	2.7751	2.1786	1.1025	2.1806	4.9294	5.9593	5.5350	4.4967	2.6887	2.5352	3.0849	1.7675		2.5263	3.0964	2.5388
H16	7.0725	5.7568	4.7462	3.5357	2.1968	1.0989	7.1730	7.9092	7.3963	5.8409	5.0358	3.7988	3.8166	2.5271	2.5263		1.7792	1.7798
H17	6.5053	5.0395	4.2494	2.8336	2.1898	1.0998	6.8429	7.1838	6.8712	4.8413	4.8820	3.1307	2.6189	2.5392	3.0964	1.7792		1.7791
H18	6.7618	5.3717	4.2435	2.8397	2.1907	1.0999	6.8516	7.4300	7.3251	5.4809	4.5427	2.5964	3.1780	3.0975	2.5388	1.7798	1.7791

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.861		C1	C2	H10	116.240
C2	C1	H7	110.539		C2	C1	H8	111.393
C2	C1	H9	111.353		C2	C3	C4	124.886
C2	C3	H11	119.051		C3	C2	H10	118.899
C3	C4	C5	112.838		C3	C4	H12	110.056
C3	C4	H13	109.239		C4	C3	H11	116.054
C4	C5	C6	112.726		C4	C5	H14	108.534
C4	C5	H15	109.095		C5	C4	H12	108.767
C5	C4	H13	109.051		C5	C6	H16	111.264
C5	C6	H17	110.653		C5	C6	H18	110.724
C6	C5	H14	109.898		C6	C5	H15	109.774
H7	C1	H8	108.028		H7	C1	H9	108.031
H8	C1	H9	107.343		H12	C4	H13	106.699
H14	C5	H15	106.620		H16	C6	H17	108.036
H16	C6	H18	108.084		H17	C6	H18	107.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability