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

Vibrational Frequencies calculated at QCISD/6-31G

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

Geometric Data calculated at QCISD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-234.707047
Energy at 298.15K	-234.719234
HF Energy	-234.083071
Nuclear repulsion energy	223.656879

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 QCISD/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	3097	2985	53.77
2	A	3084	2972	28.70
3	A	3075	2963	44.09
4	A	3071	2959	53.32
5	A	3069	2958	18.01
6	A	3054	2943	32.63
7	A	3034	2923	25.89
8	A	3008	2898	7.04
9	A	3000	2890	24.91
10	A	2995	2886	40.98
11	A	2993	2884	38.29
12	A	2973	2864	24.84
13	A	1731	1668	0.28
14	A	1559	1503	4.85
15	A	1551	1495	2.50
16	A	1550	1494	9.74
17	A	1547	1490	0.97
18	A	1538	1482	1.01
19	A	1533	1477	5.95
20	A	1474	1420	2.81
21	A	1468	1414	2.55
22	A	1421	1369	0.71
23	A	1384	1334	0.54
24	A	1364	1315	0.40
25	A	1348	1299	1.06
26	A	1340	1292	1.86
27	A	1296	1249	0.05
28	A	1207	1163	0.04
29	A	1140	1099	0.93
30	A	1107	1067	0.38
31	A	1103	1062	0.17
32	A	1083	1043	5.98
33	A	1043	1005	0.75
34	A	993	957	32.83
35	A	950	916	1.85
36	A	911	878	1.98
37	A	895	863	0.53
38	A	781	752	0.62
39	A	752	724	1.75
40	A	540	520	0.11
41	A	387	373	1.07
42	A	314	303	0.55
43	A	286	276	1.07
44	A	240	232	0.01
45	A	189	182	0.59
46	A	142	137	0.24
47	A	91	87	0.02
48	A	73	70	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36391.1 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 35066.5 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 QCISD/6-31G

A	B	C
0.48355	0.03919	0.03874

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

Geometric Data calculated at QCISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.223	0.219	-0.168
C2	1.822	-0.372	-0.226
C3	0.752	0.104	0.454
C4	-0.653	-0.479	0.387
C5	-1.701	0.531	-0.164
C6	-3.134	-0.056	-0.206
H7	3.249	1.095	0.502
H8	3.955	-0.519	0.206
H9	3.563	0.542	-1.168
H10	1.697	-1.251	-0.874
H11	0.874	0.985	1.101
H12	-0.973	-0.810	1.395
H13	-0.646	-1.381	-0.255
H14	-1.393	0.842	-1.180
H15	-1.689	1.444	0.462
H16	-3.855	0.677	-0.605
H17	-3.170	-0.954	-0.847
H18	-3.467	-0.348	0.806

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5214	2.5510	3.9775	4.9337	6.3629	1.1036	1.1047	1.1047	2.2334	2.7773	4.5942	4.1877	4.7662	5.1012	7.1062	6.5347	6.7839
C2	1.5214		1.3545	2.5525	3.6375	4.9662	2.1723	2.1808	2.1804	1.0991	2.1214	3.2607	2.6667	3.5665	4.0121	5.7857	5.0638	5.3888
C3	2.5510	1.3545		1.5223	2.5650	3.9442	2.6875	3.2726	3.2752	2.1192	1.1002	2.1666	2.1587	2.7950	2.7841	4.7612	4.2645	4.2569
C4	3.9775	2.5525	1.5223		1.5560	2.5851	4.2094	4.6118	4.6085	2.7764	2.2329	1.1083	1.1073	2.1784	2.1849	3.5454	2.8424	2.8475
C5	4.9337	3.6375	2.5650	1.5560		1.5491	5.0262	5.7642	5.3587	3.9018	2.9049	2.1818	2.1857	1.1057	1.1067	2.2035	2.1975	2.1983
C6	6.3629	4.9662	3.9442	2.5851	1.5491		6.5242	7.1156	6.7921	5.0210	4.3423	2.7929	2.8191	2.1878	2.1868	1.1031	1.1042	1.1043
H7	1.1036	2.1723	2.6875	4.2094	5.0262	6.5242		1.7869	1.7870	3.1317	2.4515	4.7171	4.6772	4.9435	4.9502	7.2017	6.8715	6.8756
H8	1.1047	2.1808	3.2726	4.6118	5.7642	7.1156	1.7869		1.7802	2.6076	3.5428	5.0773	4.7034	5.6894	5.9806	7.9423	7.2148	7.4476
H9	1.1047	2.1804	3.2752	4.6085	5.3587	6.7921	1.7870	1.7802		2.6051	3.5459	5.3826	4.7170	4.9649	5.5722	7.4406	6.9045	7.3558
H10	2.2334	1.0991	2.1192	2.7764	3.9018	5.0210	3.1317	2.6076	2.6051		3.0944	3.5311	2.4266	3.7444	4.5285	5.8833	4.8755	5.5046
H11	2.7773	2.1214	1.1002	2.2329	2.9049	4.3423	2.4515	3.5428	3.5459	3.0944		2.5921	3.1221	3.2192	2.6813	5.0369	4.8895	4.5505
H12	4.5942	3.2607	2.1666	1.1083	2.1818	2.7929	4.7171	5.0773	5.3826	3.5311	2.5921		1.7765	3.0879	2.5422	3.8102	3.1421	2.6038
H13	4.1877	2.6667	2.1587	1.1073	2.1857	2.8191	4.6772	4.7034	4.7170	2.4266	3.1221	1.7765		2.5207	3.0951	3.8283	2.6269	3.1860
H14	4.7662	3.5665	2.7950	2.1784	1.1057	2.1878	4.9435	5.6894	4.9649	3.7444	3.2192	3.0879	2.5207		1.7731	2.5338	2.5483	3.1081
H15	5.1012	4.0121	2.7841	2.1849	1.1067	2.1868	4.9502	5.9806	5.5722	4.5285	2.6813	2.5422	3.0951	1.7731		2.5331	3.1071	2.5472
H16	7.1062	5.7857	4.7612	3.5454	2.2035	1.1031	7.2017	7.9423	7.4406	5.8833	5.0369	3.8102	3.8283	2.5338	2.5331		1.7860	1.7865
H17	6.5347	5.0638	4.2645	2.8424	2.1975	1.1042	6.8715	7.2148	6.9045	4.8755	4.8895	3.1421	2.6269	2.5483	3.1071	1.7860		1.7856
H18	6.7839	5.3888	4.2569	2.8475	2.1983	1.1043	6.8756	7.4476	7.3558	5.5046	4.5505	2.6038	3.1860	3.1081	2.5472	1.7865	1.7856

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.904		C1	C2	H10	115.988
C2	C1	H7	110.689		C2	C1	H8	111.297
C2	C1	H9	111.268		C2	C3	C4	124.961
C2	C3	H11	119.231		C3	C2	H10	119.107
C3	C4	C5	112.863		C3	C4	H12	109.898
C3	C4	H13	109.341		C4	C3	H11	115.803
C4	C5	C6	112.717		C4	C5	H14	108.673
C4	C5	H15	109.119		C5	C4	H12	108.790
C5	C4	H13	109.142		C5	C6	H16	111.250
C5	C6	H17	110.711		C5	C6	H18	110.768
C6	C5	H14	109.865		C6	C5	H15	109.729
H7	C1	H8	108.033		H7	C1	H9	108.039
H8	C1	H9	107.361		H12	C4	H13	106.610
H14	C5	H15	106.541		H16	C6	H17	108.020
H16	C6	H18	108.060		H17	C6	H18	107.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability