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

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.153622
Energy at 298.15K	-235.165834
HF Energy	-234.217183
Nuclear repulsion energy	231.188396

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=FULL/6-311G*

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	3195	3026	53.66
2	A	3183	3015	7.03
3	A	3165	2998	41.74
4	A	3165	2998	32.56
5	A	3163	2995	19.39
6	A	3143	2976	17.16
7	A	3140	2973	14.19
8	A	3120	2955	1.87
9	A	3081	2918	49.19
10	A	3076	2913	13.70
11	A	3074	2912	28.41
12	A	3071	2908	9.95
13	A	1728	1637	1.47
14	A	1550	1468	13.18
15	A	1540	1459	10.57
16	A	1539	1458	5.64
17	A	1530	1449	0.39
18	A	1524	1444	6.23
19	A	1524	1443	4.00
20	A	1462	1385	8.97
21	A	1447	1371	5.52
22	A	1433	1357	4.63
23	A	1401	1327	0.13
24	A	1355	1283	0.05
25	A	1317	1247	0.77
26	A	1311	1242	0.47
27	A	1281	1213	0.14
28	A	1190	1127	0.52
29	A	1136	1076	2.68
30	A	1090	1033	1.62
31	A	1084	1026	0.23
32	A	1076	1019	1.49
33	A	1029	975	5.15
34	A	971	920	0.19
35	A	938	888	3.18
36	A	916	868	6.56
37	A	885	838	3.53
38	A	750	710	2.64
39	A	721	683	41.87
40	A	573	543	6.85
41	A	476	451	1.42
42	A	367	347	0.01
43	A	298	283	0.05
44	A	246	233	0.01
45	A	202	192	0.01
46	A	105	100	0.25
47	A	92	88	0.01
48	A	31	29	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36846.7 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34897.5 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 MP2=FULL/6-311G*

A	B	C
0.26122	0.05225	0.04770

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.354	1.012	-0.004
C2	1.976	-0.428	-0.186
C3	0.789	-0.998	0.082
C4	-0.447	-0.319	0.595
C5	-1.495	-0.127	-0.507
C6	-2.784	0.502	0.014
H7	1.525	1.623	0.355
H8	3.179	1.110	0.708
H9	2.699	1.440	-0.950
H10	2.763	-1.072	-0.578
H11	0.687	-2.064	-0.125
H12	-0.210	0.651	1.040
H13	-0.884	-0.928	1.397
H14	-1.062	0.498	-1.296
H15	-1.714	-1.098	-0.968
H16	-3.516	0.636	-0.785
H17	-3.241	-0.126	0.784
H18	-2.589	1.482	0.457

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5005	2.5491	3.1588	4.0455	5.1628	1.0899	1.0945	1.0942	2.2006	3.5008	2.7918	4.0266	3.6883	4.6827	5.9338	5.7634	4.9860
C2	1.5005		1.3438	2.5485	3.4991	4.8540	2.1685	2.1479	2.1444	1.0895	2.0833	2.7293	3.3074	3.3650	3.8310	5.6269	5.3151	4.9902
C3	2.5491	1.3438		1.5006	2.5144	3.8752	2.7357	3.2481	3.2649	2.0827	1.0904	2.1532	2.1295	2.7502	2.7160	4.6861	4.1825	4.2072
C4	3.1588	2.5485	1.5006		1.5332	2.5438	2.7782	3.8997	3.9224	3.4997	2.2017	1.0938	1.0972	2.1500	2.1571	3.4985	2.8068	2.8020
C5	4.0455	3.4991	2.5144	1.5332		1.5258	3.5953	4.9858	4.4997	4.3621	2.9423	2.1571	2.1540	1.0953	1.0959	2.1786	2.1716	2.1718
C6	5.1628	4.8540	3.8752	2.5438	1.5258		4.4651	6.0339	5.6458	5.7958	4.3180	2.7747	2.7497	2.1631	2.1599	1.0928	1.0934	1.0935
H7	1.0899	2.1685	2.7357	2.7782	3.5953	4.4651		1.7674	1.7649	3.1088	3.8107	2.1034	3.6600	3.2687	4.4316	5.2619	5.0946	4.1173
H8	1.0945	2.1479	3.2481	3.8997	4.9858	6.0339	1.7674		1.7571	2.5672	4.1206	3.4364	4.5981	4.7309	5.6237	6.8765	6.5385	5.7853
H9	1.0942	2.1444	3.2649	3.9224	4.4997	5.6458	1.7649	1.7571		2.5405	4.1241	3.6123	4.8948	3.8935	5.0911	6.2697	6.3834	5.4722
H10	2.2006	1.0895	2.0827	3.4997	4.3621	5.7958	3.1088	2.5672	2.5405		2.3447	3.7984	4.1504	4.1968	4.4939	6.5109	6.2287	6.0196
H11	3.5008	2.0833	1.0904	2.2017	2.9423	4.3180	3.8107	4.1206	4.1241	2.3447		3.0876	2.4651	3.3155	2.7218	5.0393	4.4732	4.8623
H12	2.7918	2.7293	2.1532	1.0938	2.1571	2.7747	2.1034	3.4364	3.6123	3.7984	3.0876		1.7535	2.4916	3.0581	3.7769	3.1394	2.5863
H13	4.0266	3.3074	2.1295	1.0972	2.1540	2.7497	3.6600	4.5981	4.8948	4.1504	2.4651	1.7535		3.0519	2.5116	3.7596	2.5633	3.0976
H14	3.6883	3.3650	2.7502	2.1500	1.0953	2.1631	3.2687	4.7309	3.8935	4.1968	3.3155	2.4916	3.0519		1.7542	2.5103	3.0759	2.5240
H15	4.6827	3.8310	2.7160	2.1571	1.0959	2.1599	4.4316	5.6237	5.0911	4.4939	2.7218	3.0581	2.5116	1.7542		2.5076	2.5188	3.0740
H16	5.9338	5.6269	4.6861	3.4985	2.1786	1.0928	5.2619	6.8765	6.2697	6.5109	5.0393	3.7769	3.7596	2.5103	2.5076		1.7664	1.7661
H17	5.7634	5.3151	4.1825	2.8068	2.1716	1.0934	5.0946	6.5385	6.3834	6.2287	4.4732	3.1394	2.5633	3.0759	2.5188	1.7664		1.7660
H18	4.9860	4.9902	4.2072	2.8020	2.1718	1.0935	4.1173	5.7853	5.4722	6.0196	4.8623	2.5863	3.0976	2.5240	3.0740	1.7661	1.7660

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.238		C1	C2	H10	115.425
C2	C1	H7	112.715		C2	C1	H8	110.759
C2	C1	H9	110.494		C2	C3	C4	127.177
C2	C3	H11	117.326		C3	C2	H10	117.337
C3	C4	C5	111.944		C3	C4	H12	111.216
C3	C4	H13	109.126		C4	C3	H11	115.459
C4	C5	C6	112.522		C4	C5	H14	108.614
C4	C5	H15	109.129		C5	C4	H12	109.249
C5	C4	H13	108.809		C5	C6	H16	111.533
C5	C6	H17	110.935		C5	C6	H18	110.942
C6	C5	H14	110.146		C6	C5	H15	109.861
H7	C1	H8	108.021		H7	C1	H9	107.814
H8	C1	H9	106.804		H12	C4	H13	106.312
H14	C5	H16	94.277		H16	C6	H17	107.793
H16	C6	H18	107.763		H17	C6	H18	107.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability