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	-235.031693
Energy at 298.15K	-235.043930
HF Energy	-234.178110
Nuclear repulsion energy	226.008514

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	3156	3005	47.70
2	A	3143	2993	24.52
3	A	3136	2986	31.86
4	A	3135	2986	10.75
5	A	3132	2982	51.48
6	A	3114	2965	26.57
7	A	3096	2949	24.53
8	A	3075	2928	5.31
9	A	3058	2912	25.31
10	A	3054	2908	51.99
11	A	3053	2908	18.00
12	A	3034	2890	22.34
13	A	1780	1695	0.38
14	A	1560	1485	4.70
15	A	1549	1475	4.87
16	A	1546	1473	7.91
17	A	1545	1471	0.97
18	A	1537	1463	0.97
19	A	1531	1458	5.62
20	A	1468	1398	2.13
21	A	1466	1396	2.19
22	A	1439	1370	0.39
23	A	1382	1316	0.68
24	A	1367	1302	0.47
25	A	1350	1285	0.15
26	A	1328	1265	4.84
27	A	1290	1229	0.31
28	A	1212	1154	0.05
29	A	1148	1093	0.87
30	A	1125	1071	0.67
31	A	1096	1043	0.75
32	A	1090	1038	2.57
33	A	1067	1016	3.44
34	A	1006	958	28.88
35	A	953	907	3.35
36	A	926	882	2.07
37	A	895	852	0.29
38	A	781	744	0.45
39	A	754	718	1.83
40	A	542	517	0.12
41	A	394	375	1.07
42	A	317	302	0.63
43	A	290	276	1.14
44	A	252	240	0.02
45	A	198	189	0.56
46	A	146	139	0.25
47	A	94	90	0.03
48	A	76	72	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36840.9 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 35083.6 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
0.49151	0.04016	0.03969

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	3.184	0.219	-0.165
C2	1.800	-0.367	-0.226
C3	0.741	0.098	0.451
C4	-0.648	-0.478	0.380
C5	-1.677	0.524	-0.163
C6	-3.094	-0.050	-0.203
H7	3.216	1.086	0.507
H8	3.912	-0.520	0.198
H9	3.522	0.544	-1.158
H10	1.670	-1.237	-0.875
H11	0.868	0.971	1.100
H12	-0.966	-0.805	1.383
H13	-0.642	-1.377	-0.254
H14	-1.371	0.837	-1.172
H15	-1.662	1.431	0.459
H16	-3.812	0.681	-0.596
H17	-3.138	-0.942	-0.842
H18	-3.428	-0.342	0.802

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5044	2.5223	3.9328	4.8705	6.2840	1.0968	1.0988	1.0988	2.2173	2.7438	4.5464	4.1464	4.7052	5.0344	7.0240	6.4636	6.7056
C2	1.5044		1.3399	2.5240	3.5894	4.9041	2.1569	2.1602	2.1599	1.0937	2.1011	3.2299	2.6425	3.5203	3.9608	5.7201	5.0093	5.3276
C3	2.5223	1.3399		1.5054	2.5307	3.8933	2.6653	3.2410	3.2439	2.0991	1.0947	2.1446	2.1415	2.7635	2.7483	4.7076	4.2192	4.2066
C4	3.9328	2.5240	1.5054		1.5352	2.5506	4.1703	4.5643	4.5606	2.7436	2.2169	1.1023	1.1004	2.1580	2.1634	3.5076	2.8122	2.8148
C5	4.8705	3.5894	2.5307	1.5352		1.5296	4.9702	5.6973	5.2933	3.8488	2.8757	2.1591	2.1668	1.0995	1.1005	2.1838	2.1784	2.1787
C6	6.2840	4.9041	3.8933	2.5506	1.5296		6.4505	7.0336	6.7111	4.9561	4.2936	2.7591	2.7890	2.1670	2.1641	1.0972	1.0981	1.0981
H7	1.0968	2.1569	2.6653	4.1703	4.9702	6.4505		1.7773	1.7774	3.1136	2.4245	4.6728	4.6397	4.8901	4.8906	7.1249	6.8048	6.8018
H8	1.0988	2.1602	3.2410	4.5643	5.6973	7.0336	1.7773		1.7670	2.5869	3.5079	5.0289	4.6561	5.6235	5.9121	7.8568	7.1393	7.3671
H9	1.0988	2.1599	3.2439	4.5606	5.2933	6.7111	1.7774	1.7670		2.5847	3.5107	5.3314	4.6739	4.9012	5.5027	7.3562	6.8313	7.2750
H10	2.2173	1.0937	2.0991	2.7436	3.8488	4.9561	3.1136	2.5869	2.5847		3.0693	3.4987	2.3983	3.6927	4.4732	5.8145	4.8178	5.4411
H11	2.7438	2.1011	1.0947	2.2169	2.8757	4.2936	2.4245	3.5079	3.5107	3.0693		2.5687	3.1025	3.1916	2.6501	4.9856	4.8452	4.5016
H12	4.5464	3.2299	2.1446	1.1023	2.1591	2.7591	4.6728	5.0289	5.3314	3.4987	2.5687		1.7645	3.0635	2.5178	3.7711	3.1123	2.5711
H13	4.1464	2.6425	2.1415	1.1004	2.1668	2.7890	4.6397	4.6561	4.6739	2.3983	3.1025	1.7645		2.5050	3.0724	3.7949	2.6014	3.1541
H14	4.7052	3.5203	2.7635	2.1580	1.0995	2.1670	4.8901	5.6235	4.9012	3.6927	3.1916	3.0635	2.5050		1.7603	2.5127	2.5294	3.0849
H15	5.0344	3.9608	2.7483	2.1634	1.1005	2.1641	4.8906	5.9121	5.5027	4.4732	2.6501	2.5178	3.0724	1.7603		2.5093	3.0830	2.5259
H16	7.0240	5.7201	4.7076	3.5076	2.1838	1.0972	7.1249	7.8568	7.3562	5.8145	4.9856	3.7711	3.7949	2.5127	2.5093		1.7742	1.7745
H17	6.4636	5.0093	4.2192	2.8122	2.1784	1.0981	6.8048	7.1393	6.8313	4.8178	4.8452	3.1123	2.6014	2.5294	3.0830	1.7742		1.7734
H18	6.7056	5.3276	4.2066	2.8148	2.1787	1.0981	6.8018	7.3671	7.2750	5.4411	4.5016	2.5711	3.1541	3.0849	2.5259	1.7745	1.7734

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.848		C1	C2	H10	116.283
C2	C1	H7	111.062		C2	C1	H8	111.202
C2	C1	H9	111.178		C2	C3	C4	124.918
C2	C3	H11	118.975		C3	C2	H10	118.869
C3	C4	C5	112.672		C3	C4	H12	109.687
C3	C4	H13	109.554		C4	C3	H11	116.100
C4	C5	C6	112.660		C4	C5	H14	108.857
C4	C5	H15	109.222		C5	C4	H12	108.782
C5	C4	H13	109.487		C5	C6	H16	111.410
C5	C6	H17	110.928		C5	C6	H18	110.951
C6	C5	H14	109.944		C6	C5	H15	109.665
H7	C1	H8	108.092		H7	C1	H9	108.100
H8	C1	H9	107.040		H12	C4	H13	106.465
H14	C5	H15	106.288		H16	C6	H17	107.832
H16	C6	H18	107.863		H17	C6	H18	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability