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

Vibrational Frequencies calculated at MP2=FULL/STO-3G

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

Geometric Data calculated at MP2=FULL/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-231.738237
Energy at 298.15K	-231.750133
HF Energy	-231.400018
Nuclear repulsion energy	222.845274

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/STO-3G

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	3554	3159	4.94
2	A	3553	3158	3.46
3	A	3551	3156	2.02
4	A	3528	3136	2.38
5	A	3519	3128	6.28
6	A	3505	3116	0.99
7	A	3498	3110	0.94
8	A	3491	3103	9.95
9	A	3405	3026	6.75
10	A	3390	3013	3.57
11	A	3373	2998	3.90
12	A	3362	2989	3.66
13	A	1857	1650	0.25
14	A	1745	1551	0.31
15	A	1737	1544	1.42
16	A	1730	1538	1.65
17	A	1725	1533	0.11
18	A	1723	1532	1.67
19	A	1707	1518	0.78
20	A	1625	1444	0.69
21	A	1615	1436	5.00
22	A	1577	1402	1.55
23	A	1485	1320	1.33
24	A	1471	1307	1.16
25	A	1442	1281	5.39
26	A	1429	1270	16.11
27	A	1396	1241	5.07
28	A	1297	1153	0.09
29	A	1239	1101	0.47
30	A	1197	1064	0.23
31	A	1183	1052	0.04
32	A	1171	1041	1.06
33	A	1144	1017	0.97
34	A	1114	991	8.76
35	A	1022	908	1.65
36	A	1004	892	1.42
37	A	961	854	0.32
38	A	822	731	1.90
39	A	799	710	1.02
40	A	557	495	0.13
41	A	401	357	0.49
42	A	325	289	0.28
43	A	290	258	0.42
44	A	240	213	0.00
45	A	183	163	0.27
46	A	144	128	0.09
47	A	90	80	0.01
48	A	71	63	0.06

Unscaled Zero Point Vibrational Energy (zpe) 40622.1 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 36109.0 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/STO-3G

A	B	C
0.47277	0.03902	0.03858

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.232	0.226	-0.169
C2	1.816	-0.368	-0.242
C3	0.762	0.090	0.468
C4	-0.659	-0.499	0.389
C5	-1.699	0.541	-0.155
C6	-3.142	-0.048	-0.214
H7	3.264	1.075	0.535
H8	3.961	-0.533	0.168
H9	3.559	0.584	-1.162
H10	1.682	-1.225	-0.922
H11	0.896	0.949	1.146
H12	-0.981	-0.831	1.396
H13	-0.653	-1.390	-0.268
H14	-1.393	0.869	-1.166
H15	-1.694	1.436	0.496
H16	-3.853	0.702	-0.598
H17	-3.177	-0.929	-0.878
H18	-3.477	-0.361	0.789

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5370	2.5543	3.9966	4.9408	6.3793	1.1033	1.1055	1.1055	2.2532	2.7763	4.6168	4.2085	4.7749	5.1151	7.1141	6.5501	6.8023
C2	1.5370		1.3513	2.5573	3.6321	4.9683	2.1873	2.1896	2.1894	1.1022	2.1234	3.2743	2.6723	3.5622	4.0149	5.7811	5.0645	5.3929
C3	2.5543	1.3513		1.5402	2.5783	3.9651	2.6902	3.2732	3.2754	2.1233	1.1024	2.1789	2.1760	2.8149	2.8001	4.7764	4.2853	4.2750
C4	3.9966	2.5573	1.5402		1.5681	2.5944	4.2299	4.6252	4.6228	2.7786	2.2559	1.1086	1.1067	2.1977	2.1970	3.5530	2.8512	2.8500
C5	4.9408	3.6321	2.5783	1.5681		1.5593	5.0396	5.7701	5.3542	3.8904	2.9316	2.1914	2.1992	1.1066	1.1067	2.2055	2.2060	2.2059
C6	6.3793	4.9683	3.9651	2.5944	1.5593		6.5468	7.1294	6.7971	5.0147	4.3759	2.8058	2.8281	2.1919	2.1918	1.1035	1.1034	1.1034
H7	1.1033	2.1873	2.6902	4.2299	5.0396	6.5468		1.7910	1.7910	3.1496	2.4493	4.7329	4.6976	4.9630	4.9712	7.2172	6.8921	6.8975
H8	1.1055	2.1896	3.2732	4.6252	5.7701	7.1294	1.7910		1.7828	2.6195	3.5425	5.1012	4.7129	5.6935	5.9967	7.9486	7.2248	7.4660
H9	1.1055	2.1894	3.2754	4.6228	5.3542	6.7971	1.7910	1.7828		2.6189	3.5434	5.4002	4.7371	4.9609	5.5739	7.4352	6.9096	7.3630
H10	2.2532	1.1022	2.1233	2.7786	3.8904	5.0147	3.1496	2.6195	2.6189		3.1018	3.5519	2.4297	3.7285	4.5258	5.8700	4.8674	5.5032
H11	2.7763	2.1234	1.1024	2.2559	2.9316	4.3759	2.4493	3.5425	3.5434	3.1018		2.5990	3.1418	3.2553	2.7140	5.0658	4.9206	4.5791
H12	4.6168	3.2743	2.1789	1.1086	2.1914	2.8058	4.7329	5.1012	5.4002	3.5519	2.5990		1.7856	3.1026	2.5408	3.8181	3.1627	2.6112
H13	4.2085	2.6723	2.1760	1.1067	2.1992	2.8281	4.6976	4.7129	4.7371	2.4297	3.1418	1.7856		2.5419	3.1071	3.8384	2.6374	3.1865
H14	4.7749	3.5622	2.8149	2.1977	1.1066	2.1919	4.9630	5.6935	4.9609	3.7285	3.2553	3.1026	2.5419		1.7820	2.5304	2.5486	3.1113
H15	5.1151	4.0149	2.8001	2.1970	1.1067	2.1918	4.9712	5.9967	5.5739	4.5258	2.7140	2.5408	3.1071	1.7820		2.5300	3.1113	2.5486
H16	7.1141	5.7811	4.7764	3.5530	2.2055	1.1035	7.2172	7.9486	7.4352	5.8700	5.0658	3.8181	3.8384	2.5304	2.5300		1.7880	1.7881
H17	6.5501	5.0645	4.2853	2.8512	2.2060	1.1034	6.8921	7.2248	6.9096	4.8674	4.9206	3.1627	2.6374	2.5486	3.1113	1.7880		1.7872
H18	6.8023	5.3929	4.2750	2.8500	2.2059	1.1034	6.8975	7.4660	7.3630	5.5032	4.5791	2.6112	3.1865	3.1113	2.5486	1.7881	1.7872

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.222		C1	C2	H10	116.270
C2	C1	H7	110.809		C2	C1	H8	110.861
C2	C1	H9	110.842		C2	C3	C4	124.236
C2	C3	H11	119.510		C3	C2	H10	119.508
C3	C4	C5	112.086		C3	C4	H12	109.620
C3	C4	H13	109.504		C4	C3	H11	116.249
C4	C5	C6	112.107		C4	C5	H14	109.283
C4	C5	H15	109.225		C5	C4	H12	108.689
C5	C4	H13	109.398		C5	C6	H16	110.678
C5	C6	H17	110.721		C5	C6	H18	110.716
C6	C5	H14	109.440		C6	C5	H15	109.424
H7	C1	H8	108.364		H7	C1	H9	108.365
H8	C1	H9	107.483		H12	C4	H13	107.427
H14	C5	H15	107.239		H16	C6	H17	108.226
H16	C6	H18	108.241		H17	C6	H18	108.163

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability