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

Vibrational Frequencies calculated at MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-235.177110
Energy at 298.15K	-235.189373
HF Energy	-234.206661
Nuclear repulsion energy	231.055924

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 MP2/6-31G(2df,p)

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	3222	3043	35.35
2	A	3210	3032	4.91
3	A	3196	3019	21.54
4	A	3195	3017	34.71
5	A	3191	3014	0.86
6	A	3170	2994	11.39
7	A	3165	2990	14.68
8	A	3147	2972	1.35
9	A	3104	2932	35.26
10	A	3101	2929	13.53
11	A	3099	2927	12.86
12	A	3090	2918	10.24
13	A	1730	1634	1.35
14	A	1538	1453	5.14
15	A	1530	1445	6.58
16	A	1527	1442	4.72
17	A	1520	1435	0.17
18	A	1513	1429	4.73
19	A	1506	1423	0.53
20	A	1449	1369	7.58
21	A	1430	1351	1.90
22	A	1419	1340	4.23
23	A	1387	1310	0.36
24	A	1339	1265	0.02
25	A	1308	1235	0.48
26	A	1301	1229	2.98
27	A	1267	1196	0.08
28	A	1180	1115	0.63
29	A	1131	1068	1.51
30	A	1085	1024	1.36
31	A	1072	1012	0.76
32	A	1069	1010	0.69
33	A	1023	967	5.12
34	A	1015	959	0.25
35	A	933	881	3.20
36	A	913	862	5.45
37	A	879	830	3.00
38	A	755	713	1.85
39	A	734	693	26.40
40	A	566	534	6.83
41	A	479	452	0.79
42	A	365	345	0.03
43	A	296	280	0.06
44	A	251	237	0.00
45	A	201	190	0.02
46	A	121	115	0.26
47	A	94	89	0.01
48	A	40	38	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36927.2 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 34877.7 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 MP2/6-31G(2df,p)

A	B	C
0.27147	0.05124	0.04704

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.409	0.979	-0.040
C2	1.980	-0.452	-0.167
C3	0.775	-0.966	0.112
C4	-0.443	-0.234	0.588
C5	-1.531	-0.182	-0.491
C6	-2.802	0.502	0.003
H7	1.605	1.632	0.297
H8	3.239	1.074	0.666
H9	2.769	1.358	-1.000
H10	2.745	-1.136	-0.525
H11	0.637	-2.033	-0.050
H12	-0.199	0.783	0.902
H13	-0.850	-0.742	1.470
H14	-1.135	0.342	-1.366
H15	-1.760	-1.201	-0.820
H16	-3.567	0.537	-0.775
H17	-3.220	-0.027	0.861
H18	-2.595	1.528	0.314

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4989	2.5451	3.1620	4.1321	5.2328	1.0888	1.0932	1.0931	2.1953	3.4946	2.7796	3.9825	3.8372	4.7687	6.0371	5.7891	5.0470
C2	1.4989		1.3398	2.5469	3.5358	4.8788	2.1668	2.1456	2.1426	1.0868	2.0780	2.7229	3.2818	3.4307	3.8697	5.6667	5.3179	5.0084
C3	2.5451	1.3398		1.4983	2.5089	3.8679	2.7336	3.2461	3.2581	2.0774	1.0877	2.1523	2.1289	2.7466	2.7109	4.6792	4.1718	4.1978
C4	3.1620	2.5469	1.4983		1.5333	2.5395	2.7856	3.9075	3.9204	3.4945	2.1928	1.0923	1.0960	2.1511	2.1566	3.4942	2.7986	2.7952
C5	4.1321	3.5358	2.5089	1.5333		1.5259	3.7076	5.0659	4.5953	4.3805	2.8838	2.1560	2.1500	1.0937	1.0943	2.1778	2.1699	2.1700
C6	5.2328	4.8788	3.8679	2.5395	1.5259		4.5590	6.1036	5.7244	5.8073	4.2722	2.7683	2.7404	2.1625	2.1591	1.0912	1.0920	1.0921
H7	1.0888	2.1668	2.7336	2.7856	3.7076	4.5590		1.7652	1.7635	3.1034	3.8061	2.0833	3.6106	3.4548	4.5381	5.3942	5.1338	4.2020
H8	1.0932	2.1456	3.2461	3.9075	5.0659	6.1036	1.7652		1.7539	2.5577	4.1148	3.4578	4.5451	4.8776	5.6891	6.9769	6.5550	5.8623
H9	1.0931	2.1426	3.2581	3.9204	4.5953	5.7244	1.7635	1.7539		2.5386	4.1165	3.5712	4.8582	4.0503	5.2048	6.3925	6.4227	5.5255
H10	2.1953	1.0868	2.0774	3.4945	4.3805	5.8073	3.1034	2.5577	2.5386		2.3397	3.7924	4.1298	4.2359	4.5148	6.5341	6.2235	6.0264
H11	3.4946	2.0780	1.0877	2.1928	2.8838	4.2722	3.8061	4.1148	4.1165	2.3397		3.0879	2.4873	3.2418	2.6511	4.9796	4.4419	4.8228
H12	2.7796	2.7229	2.1523	1.0923	2.1560	2.7683	2.0833	3.4578	3.5712	3.7924	3.0879		1.7528	2.4927	3.0559	3.7704	3.1286	2.5775
H13	3.9825	3.2818	2.1289	1.0960	2.1500	2.7404	3.6106	4.5451	4.8582	4.1298	2.4873	1.7528		3.0489	2.5060	3.7488	2.5495	3.0877
H14	3.8372	3.4307	2.7466	2.1511	1.0937	2.1625	3.4548	4.8776	4.0503	4.2359	3.2418	2.4927	3.0489		1.7520	2.5101	3.0732	2.5224
H15	4.7687	3.8697	2.7109	2.1566	1.0943	2.1591	4.5381	5.6891	5.2048	4.5148	2.6511	3.0559	2.5060	1.7520		2.5071	2.5171	3.0711
H16	6.0371	5.6667	4.6792	3.4942	2.1778	1.0912	5.3942	6.9769	6.3925	6.5341	4.9796	3.7704	3.7488	2.5101	2.5071		1.7648	1.7644
H17	5.7891	5.3179	4.1718	2.7986	2.1699	1.0920	5.1338	6.5550	6.4227	6.2235	4.4419	3.1286	2.5495	3.0732	2.5171	1.7648		1.7630
H18	5.0470	5.0084	4.1978	2.7952	2.1700	1.0921	4.2020	5.8623	5.5255	6.0264	4.8228	2.5775	3.0877	2.5224	3.0711	1.7644	1.7630

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.335		C1	C2	H10	115.285
C2	C1	H7	112.762		C2	C1	H8	110.765
C2	C1	H9	110.535		C2	C3	C4	127.542
C2	C3	H11	117.369		C3	C2	H10	117.380
C3	C4	C5	111.698		C3	C4	H12	111.400
C3	C4	H13	109.310		C4	C3	H11	115.056
C4	C5	C6	112.225		C4	C5	H14	108.788
C4	C5	H15	109.178		C5	C4	H12	109.247
C5	C4	H13	108.566		C5	C6	H16	111.564
C5	C6	H17	110.883		C5	C6	H18	110.886
C6	C5	H14	110.188		C6	C5	H15	109.881
H7	C1	H8	107.992		H7	C1	H9	107.855
H8	C1	H9	106.689		H12	C4	H13	106.445
H14	C5	H16	94.356		H16	C6	H17	107.868
H16	C6	H18	107.832		H17	C6	H18	107.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability