All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)

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	-235.029252
Energy at 298.15K	-235.041495
HF Energy	-234.175316
Nuclear repulsion energy	229.498097

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	3173	3022	63.99
2	A	3160	3009	5.31
3	A	3144	2994	16.50
4	A	3135	2986	38.13
5	A	3132	2982	54.03
6	A	3114	2965	24.51
7	A	3109	2961	17.51
8	A	3088	2940	6.64
9	A	3059	2913	21.54
10	A	3058	2912	29.28
11	A	3054	2908	35.64
12	A	3041	2896	18.15
13	A	1770	1686	0.90
14	A	1561	1486	5.68
15	A	1550	1476	4.05
16	A	1549	1475	6.41
17	A	1544	1470	0.55
18	A	1537	1464	1.73
19	A	1535	1462	3.46
20	A	1483	1412	6.49
21	A	1466	1396	3.00
22	A	1456	1387	2.85
23	A	1427	1359	0.46
24	A	1358	1293	0.09
25	A	1333	1269	2.92
26	A	1329	1266	1.29
27	A	1292	1230	0.11
28	A	1201	1144	0.70
29	A	1148	1093	0.94
30	A	1095	1043	1.96
31	A	1093	1041	0.17
32	A	1091	1039	0.85
33	A	1033	983	4.12
34	A	998	951	0.24
35	A	940	896	2.52
36	A	924	880	4.58
37	A	894	851	3.48
38	A	761	725	1.89
39	A	729	694	29.02
40	A	575	548	6.26
41	A	474	451	0.67
42	A	372	354	0.01
43	A	297	283	0.03
44	A	249	237	0.00
45	A	202	192	0.01
46	A	110	105	0.21
47	A	93	88	0.00
48	A	41	39	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36887.8 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 35128.2 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
0.27995	0.04955	0.04564

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	2.483	0.951	-0.071
C2	1.998	-0.473	-0.144
C3	0.769	-0.939	0.132
C4	-0.444	-0.158	0.565
C5	-1.582	-0.236	-0.463
C6	-2.839	0.507	-0.007
H7	1.695	1.652	0.222
H8	3.305	1.044	0.652
H9	2.876	1.274	-1.045
H10	2.753	-1.198	-0.457
H11	0.602	-2.014	0.017
H12	-0.192	0.895	0.747
H13	-0.806	-0.558	1.526
H14	-1.228	0.178	-1.418
H15	-1.825	-1.291	-0.656
H16	-3.638	0.441	-0.757
H17	-3.224	0.088	0.932
H18	-2.627	1.571	0.164

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5060	2.5598	3.1939	4.2529	5.3412	1.0943	1.0988	1.0987	2.1999	3.5126	2.7983	3.9558	4.0227	4.8916	6.1800	5.8585	5.1526
C2	1.5060		1.3429	2.5620	3.6021	4.9373	2.1767	2.1546	2.1531	1.0925	2.0856	2.7316	3.2647	3.5290	3.9428	5.7419	5.3608	5.0653
C3	2.5598	1.3429		1.5068	2.5257	3.8902	2.7529	3.2609	3.2749	2.0851	1.0935	2.1608	2.1380	2.7643	2.7339	4.7028	4.2001	4.2231
C4	3.1939	2.5620	1.5068		1.5358	2.5509	2.8224	3.9374	3.9579	3.5135	2.2000	1.0977	1.1021	2.1589	2.1640	3.5080	2.8149	2.8128
C5	4.2529	3.6021	2.5257	1.5358		1.5295	3.8433	5.1732	4.7428	4.4404	2.8573	2.1620	2.1590	1.0995	1.1004	2.1837	2.1786	2.1787
C6	5.3412	4.9373	3.8902	2.5509	1.5295		4.6823	6.2025	5.8593	5.8633	4.2659	2.7795	2.7598	2.1670	2.1643	1.0973	1.0981	1.0981
H7	1.0943	2.1767	2.7529	2.8224	3.8433	4.6823		1.7731	1.7730	3.1142	3.8305	2.1000	3.5830	3.6613	4.6713	5.5554	5.2102	4.3230
H8	1.0988	2.1546	3.2609	3.9374	5.1732	6.2025	1.7731		1.7659	2.5617	4.1304	3.5014	4.4977	5.0577	5.7859	7.1094	6.6041	5.9745
H9	1.0987	2.1531	3.2749	3.9579	4.7428	5.8593	1.7730	1.7659		2.5440	4.1366	3.5737	4.8504	4.2641	5.3694	6.5731	6.5213	5.6420
H10	2.1999	1.0925	2.0851	3.5135	4.4404	5.8633	3.1142	2.5617	2.5440		2.3487	3.8084	4.1241	4.3200	4.5827	6.6038	6.2691	6.0818
H11	3.5126	2.0856	1.0935	2.2000	2.8573	4.2659	3.8305	4.1304	4.1366	2.3487		3.1028	2.5260	3.1960	2.6200	4.9597	4.4600	4.8265
H12	2.7983	2.7316	2.1608	1.0977	2.1620	2.7795	2.1000	3.5014	3.5737	3.8084	3.1028		1.7592	2.5047	3.0682	3.7865	3.1427	2.5925
H13	3.9558	3.2647	2.1380	1.1021	2.1590	2.7598	3.5830	4.4977	4.8504	4.1241	2.5260	1.7592		3.0638	2.5170	3.7715	2.5717	3.1140
H14	4.0227	3.5290	2.7643	2.1589	1.0995	2.1670	3.6613	5.0577	4.2641	4.3200	3.1960	2.5047	3.0638		1.7599	2.5125	3.0848	2.5298
H15	4.8916	3.9428	2.7339	2.1640	1.1004	2.1643	4.6713	5.7859	5.3694	4.5827	2.6200	3.0682	2.5170	1.7599		2.5093	2.5261	3.0833
H16	6.1800	5.7419	4.7028	3.5080	2.1837	1.0973	5.5554	7.1094	6.5731	6.6038	4.9597	3.7865	3.7715	2.5125	2.5093		1.7745	1.7741
H17	5.8585	5.3608	4.2001	2.8149	2.1786	1.0981	5.2102	6.6041	6.5213	6.2691	4.4600	3.1427	2.5717	3.0848	2.5261	1.7745		1.7734
H18	5.1526	5.0653	4.2231	2.8128	2.1787	1.0981	4.3230	5.9745	5.6420	6.0818	4.8265	2.5925	3.1140	2.5298	3.0833	1.7741	1.7734

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.844		C1	C2	H10	114.753
C2	C1	H7	112.708		C2	C1	H8	110.643
C2	C1	H9	110.530		C2	C3	C4	127.970
C2	C3	H11	117.384		C3	C2	H10	117.403
C3	C4	C5	112.215		C3	C4	H12	111.154
C3	C4	H13	109.084		C4	C3	H11	114.636
C4	C5	C6	112.645		C4	C5	H14	108.880
C4	C5	H15	109.232		C5	C4	H12	109.228
C5	C4	H13	108.747		C5	C6	H16	111.405
C5	C6	H17	110.946		C5	C6	H18	110.952
C6	C5	H14	109.942		C6	C5	H15	109.681
H7	C1	H8	107.898		H7	C1	H9	107.892
H8	C1	H9	106.946		H12	C4	H13	106.208
H14	C5	H16	94.003		H16	C6	H17	107.861
H16	C6	H18	107.822		H17	C6	H18	107.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability