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

Vibrational Frequencies calculated at CID/6-31G*

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

Geometric Data calculated at CID/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-234.864967
Energy at 298.15K	-234.877415
HF Energy	-234.179671
Nuclear repulsion energy	227.326656

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 CID/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	3266	3017	44.22
2	A	3253	3005	23.74
3	A	3241	2994	6.14
4	A	3239	2992	39.86
5	A	3236	2989	57.46
6	A	3216	2971	27.03
7	A	3204	2960	21.97
8	A	3183	2940	4.82
9	A	3161	2920	13.26
10	A	3159	2918	50.49
11	A	3155	2914	35.85
12	A	3141	2901	22.74
13	A	1867	1725	0.42
14	A	1609	1486	5.17
15	A	1599	1477	5.43
16	A	1595	1473	7.60
17	A	1594	1472	1.73
18	A	1585	1465	1.10
19	A	1580	1459	6.21
20	A	1520	1404	2.43
21	A	1518	1402	2.00
22	A	1492	1378	0.37
23	A	1431	1322	0.57
24	A	1418	1309	0.50
25	A	1397	1291	0.20
26	A	1374	1270	5.29
27	A	1333	1231	0.27
28	A	1252	1156	0.05
29	A	1187	1097	0.78
30	A	1157	1069	0.63
31	A	1142	1055	1.04
32	A	1122	1036	4.48
33	A	1099	1015	3.41
34	A	1065	984	31.26
35	A	982	907	3.42
36	A	957	884	2.09
37	A	926	856	0.27
38	A	827	764	0.35
39	A	780	720	2.08
40	A	560	517	0.13
41	A	407	376	1.16
42	A	327	302	0.66
43	A	300	277	1.24
44	A	260	240	0.02
45	A	210	194	0.56
46	A	152	140	0.27
47	A	98	90	0.04
48	A	81	75	0.15

Unscaled Zero Point Vibrational Energy (zpe) 38126.6 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 35217.5 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 CID/6-31G*

A	B	C
0.49927	0.04055	0.04007

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.168	0.220	-0.161
C2	1.789	-0.361	-0.226
C3	0.740	0.091	0.446
C4	-0.644	-0.481	0.371
C5	-1.669	0.523	-0.158
C6	-3.081	-0.047	-0.200
H7	3.204	1.075	0.512
H8	3.890	-0.518	0.191
H9	3.504	0.550	-1.145
H10	1.663	-1.218	-0.879
H11	0.865	0.950	1.098
H12	-0.957	-0.812	1.365
H13	-0.640	-1.368	-0.264
H14	-1.368	0.842	-1.156
H15	-1.654	1.417	0.468
H16	-3.793	0.684	-0.581
H17	-3.129	-0.925	-0.843
H18	-3.412	-0.346	0.795

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4982	2.5061	3.9123	4.8469	6.2556	1.0882	1.0904	1.0904	2.2026	2.7246	4.5176	4.1271	4.6858	5.0079	6.9893	6.4373	6.6732
C2	1.4982		1.3255	2.5080	3.5699	4.8806	2.1467	2.1473	2.1474	1.0847	2.0805	3.2056	2.6294	3.5041	3.9365	5.6899	4.9889	5.3001
C3	2.5061	1.3255		1.4994	2.5210	3.8783	2.6533	3.2177	3.2211	2.0791	1.0857	2.1307	2.1301	2.7524	2.7366	4.6857	4.2034	4.1895
C4	3.9123	2.5080	1.4994		1.5289	2.5408	4.1523	4.5369	4.5342	2.7256	2.2027	1.0933	1.0912	2.1463	2.1518	3.4899	2.8017	2.8034
C5	4.8469	3.5699	2.5210	1.5289		1.5234	4.9495	5.6659	5.2659	3.8280	2.8603	2.1466	2.1550	1.0906	1.0916	2.1716	2.1675	2.1677
C6	6.2556	4.8806	3.8783	2.5408	1.5234		6.4239	6.9977	6.6790	4.9339	4.2722	2.7473	2.7767	2.1542	2.1510	1.0889	1.0896	1.0896
H7	1.0882	2.1467	2.6533	4.1523	4.9495	6.4239		1.7636	1.7638	3.0931	2.4143	4.6471	4.6195	4.8723	4.8696	7.0923	6.7782	6.7722
H8	1.0904	2.1473	3.2177	4.5369	5.6659	6.9977	1.7636		1.7532	2.5676	3.4823	4.9949	4.6306	5.5952	5.8777	7.8140	7.1063	7.3281
H9	1.0904	2.1474	3.2211	4.5342	5.2659	6.6790	1.7638	1.7532		2.5657	3.4861	5.2958	4.6494	4.8803	5.4725	7.3193	6.8016	7.2377
H10	2.2026	1.0847	2.0791	2.7256	3.8280	4.9339	3.0931	2.5676	2.5657		3.0413	3.4734	2.3881	3.6754	4.4451	5.7857	4.8016	5.4144
H11	2.7246	2.0805	1.0857	2.2027	2.8603	4.2722	2.4143	3.4823	3.4861	3.0413		2.5485	3.0810	3.1750	2.6379	4.9584	4.8207	4.4791
H12	4.5176	3.2056	2.1307	1.0933	2.1466	2.7473	4.6471	4.9949	5.2958	3.4734	2.5485		1.7505	3.0433	2.5019	3.7508	3.0996	2.5631
H13	4.1271	2.6294	2.1301	1.0912	2.1550	2.7767	4.6195	4.6306	4.6494	2.3881	3.0810	1.7505		2.4915	3.0526	3.7751	2.5940	3.1383
H14	4.6858	3.5041	2.7524	2.1463	1.0906	2.1542	4.8723	5.5952	4.8803	3.6754	3.1750	3.0433	2.4915		1.7464	2.4972	2.5147	3.0650
H15	5.0079	3.9365	2.7366	2.1518	1.0916	2.1510	4.8696	5.8777	5.4725	4.4451	2.6379	2.5019	3.0526	1.7464		2.4928	3.0629	2.5113
H16	6.9893	5.6899	4.6857	3.4899	2.1716	1.0889	7.0923	7.8140	7.3193	5.7857	4.9584	3.7508	3.7751	2.4972	2.4928		1.7600	1.7603
H17	6.4373	4.9889	4.2034	2.8017	2.1675	1.0896	6.7782	7.1063	6.8016	4.8016	4.8207	3.0996	2.5940	2.5147	3.0629	1.7600		1.7595
H18	6.6732	5.3001	4.1895	2.8034	2.1677	1.0896	6.7722	7.3281	7.2377	5.4144	4.4791	2.5631	3.1383	3.0650	2.5113	1.7603	1.7595

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	125.012		C1	C2	H10	116.104
C2	C1	H7	111.207		C2	C1	H8	111.119
C2	C1	H9	111.127		C2	C3	C4	125.095
C2	C3	H11	118.943		C3	C2	H10	118.884
C3	C4	C5	112.707		C3	C4	H12	109.539
C3	C4	H13	109.611		C4	C3	H11	115.957
C4	C5	C6	112.699		C4	C5	H14	108.892
C4	C5	H15	109.259		C5	C4	H12	108.754
C5	C4	H13	109.530		C5	C6	H16	111.378
C5	C6	H17	111.003		C5	C6	H18	111.022
C6	C5	H14	109.890		C6	C5	H15	109.581
H7	C1	H8	108.098		H7	C1	H9	108.112
H8	C1	H9	107.008		H12	C4	H13	106.506
H14	C5	H15	106.314		H16	C6	H17	107.781
H16	C6	H18	107.810		H17	C6	H18	107.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability