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

Vibrational Frequencies calculated at QCISD/TZVP

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

Geometric Data calculated at QCISD/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-235.219873
Energy at 298.15K	-235.232028
HF Energy	-234.253272
Nuclear repulsion energy	230.311846

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/TZVP

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	3182	3040	53.93
2	A	3160	3018	13.58
3	A	3152	3011	12.95
4	A	3130	2990	42.19
5	A	3127	2988	73.24
6	A	3113	2974	4.85
7	A	3111	2972	22.49
8	A	3089	2950	5.98
9	A	3058	2921	27.77
10	A	3056	2919	31.99
11	A	3053	2916	40.49
12	A	3045	2909	12.51
13	A	1746	1668	2.30
14	A	1532	1463	6.40
15	A	1525	1457	4.17
16	A	1524	1456	5.69
17	A	1515	1447	0.09
18	A	1509	1441	0.69
19	A	1500	1433	4.07
20	A	1466	1400	6.29
21	A	1446	1381	2.12
22	A	1438	1374	2.33
23	A	1415	1352	0.47
24	A	1346	1286	0.06
25	A	1322	1263	4.28
26	A	1313	1255	0.67
27	A	1279	1222	0.13
28	A	1190	1136	0.14
29	A	1137	1086	0.91
30	A	1080	1032	2.69
31	A	1079	1030	1.07
32	A	1074	1026	2.27
33	A	1016	971	3.61
34	A	954	912	0.13
35	A	928	886	2.44
36	A	914	873	3.03
37	A	886	846	3.19
38	A	753	720	1.53
39	A	707	675	32.91
40	A	571	546	4.74
41	A	460	440	0.92
42	A	363	347	0.00
43	A	292	279	0.03
44	A	239	228	0.00
45	A	198	189	0.02
46	A	93	89	0.25
47	A	89	85	0.01
48	A	33	32	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36602.4 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 34966.2 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/TZVP

A	B	C
0.27711	0.05023	0.04614

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

Geometric Data calculated at QCISD/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.454	0.964	-0.066
C2	1.992	-0.466	-0.149
C3	0.774	-0.947	0.126
C4	-0.440	-0.178	0.568
C5	-1.573	-0.238	-0.464
C6	-2.821	0.515	-0.006
H7	1.650	1.650	0.198
H8	3.247	1.068	0.681
H9	2.870	1.285	-1.025
H10	2.750	-1.175	-0.470
H11	0.619	-2.017	0.003
H12	-0.191	0.867	0.766
H13	-0.802	-0.598	1.515
H14	-1.211	0.181	-1.408
H15	-1.824	-1.285	-0.662
H16	-3.615	0.460	-0.755
H17	-3.207	0.096	0.927
H18	-2.596	1.571	0.168

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5045	2.5512	3.1748	4.2209	5.2942	1.0896	1.0940	1.0937	2.1967	3.5010	2.7745	3.9418	3.9808	4.8698	6.1287	5.8124	5.0913
C2	1.5045		1.3375	2.5515	3.5857	4.9138	2.1715	2.1481	2.1454	1.0870	2.0771	2.7165	3.2542	3.5020	3.9366	5.7152	5.3386	5.0292
C3	2.5512	1.3375		1.5043	2.5221	3.8839	2.7426	3.2374	3.2705	2.0760	1.0880	2.1531	2.1300	2.7514	2.7364	4.6933	4.1934	4.2074
C4	3.1748	2.5515	1.5043		1.5336	2.5456	2.8017	3.8931	3.9538	3.4999	2.1963	1.0925	1.0968	2.1516	2.1575	3.4985	2.8037	2.8046
C5	4.2209	3.5857	2.5221	1.5336		1.5278	3.7938	5.1228	4.7297	4.4234	2.8613	2.1547	2.1534	1.0946	1.0953	2.1780	2.1719	2.1718
C6	5.2942	4.9138	3.8839	2.5456	1.5278		4.6178	6.1316	5.8323	5.8403	4.2715	2.7635	2.7618	2.1604	2.1597	1.0924	1.0936	1.0936
H7	1.0896	2.1715	2.7426	2.8017	3.7938	4.6178		1.7667	1.7656	3.1049	3.8150	2.0802	3.5782	3.5954	4.6294	5.4818	5.1518	4.2469
H8	1.0940	2.1481	3.2374	3.8931	5.1228	6.1316	1.7667		1.7604	2.5693	4.1087	3.4449	4.4569	5.0023	5.7492	7.0368	6.5311	5.8865
H9	1.0937	2.1454	3.2705	3.9538	4.7297	5.8323	1.7656	1.7604		2.5243	4.1261	3.5710	4.8453	4.2448	5.3638	6.5427	6.4924	5.6015
H10	2.1967	1.0870	2.0760	3.4999	4.4234	5.8403	3.1049	2.5693	2.5243		2.3398	3.7883	4.1098	4.2909	4.5797	6.5782	6.2495	6.0436
H11	3.5010	2.0771	1.0880	2.1963	2.8613	4.2715	3.8150	4.1087	4.1261	2.3398		3.0918	2.5138	3.1896	2.6355	4.9639	4.4676	4.8203
H12	2.7745	2.7165	2.1531	1.0925	2.1547	2.7635	2.0802	3.4449	3.5710	3.7883	3.0918		1.7551	2.4976	3.0560	3.7685	3.1169	2.5757
H13	3.9418	3.2542	2.1300	1.0968	2.1534	2.7618	3.5782	4.4569	4.8453	4.1098	2.5138	1.7551		3.0522	2.5005	3.7659	2.5710	3.1199
H14	3.9808	3.5020	2.7514	2.1516	1.0946	2.1604	3.5954	5.0023	4.2448	4.2909	3.1896	2.4976	3.0522		1.7561	2.5068	3.0730	2.5162
H15	4.8698	3.9366	2.7364	2.1575	1.0953	2.1597	4.6294	5.7492	5.3638	4.5797	2.6355	3.0560	2.5005	1.7561		2.5028	2.5190	3.0727
H16	6.1287	5.7152	4.6933	3.4985	2.1780	1.0924	5.4818	7.0368	6.5427	6.5782	4.9639	3.7685	3.7659	2.5068	2.5028		1.7685	1.7674
H17	5.8124	5.3386	4.1934	2.8037	2.1719	1.0936	5.1518	6.5311	6.4924	6.2495	4.4676	3.1169	2.5710	3.0730	2.5190	1.7685		1.7676
H18	5.0913	5.0292	4.2074	2.8046	2.1718	1.0936	4.2469	5.8865	5.6015	6.0436	4.8203	2.5757	3.1199	2.5162	3.0727	1.7674	1.7676

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.614		C1	C2	H10	114.960
C2	C1	H7	112.695		C2	C1	H8	110.522
C2	C1	H9	110.323		C2	C3	C4	127.655
C2	C3	H11	117.457		C3	C2	H10	117.426
C3	C4	C5	112.240		C3	C4	H12	111.027
C3	C4	H13	108.935		C4	C3	H11	114.877
C4	C5	C6	112.511		C4	C5	H14	108.757
C4	C5	H15	109.179		C5	C4	H12	109.115
C5	C4	H13	108.764		C5	C6	H16	111.367
C5	C6	H17	110.807		C5	C6	H18	110.804
C6	C5	H14	109.836		C6	C5	H15	109.747
H7	C1	H8	108.013		H7	C1	H9	107.934
H8	C1	H9	107.152		H12	C4	H13	106.576
H14	C5	H16	94.114		H16	C6	H17	107.996
H16	C6	H18	107.894		H17	C6	H18	107.832

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability