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

Vibrational Frequencies calculated at QCISD/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-235.137406
Energy at 298.15K	-235.149626
HF Energy	-234.199420
Nuclear repulsion energy	229.900282

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/6-31+G**

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	3215	3039	60.99
2	A	3197	3023	9.84
3	A	3186	3012	14.60
4	A	3170	2997	42.26
5	A	3166	2993	65.00
6	A	3150	2978	22.05
7	A	3146	2974	14.52
8	A	3122	2952	6.52
9	A	3091	2922	28.38
10	A	3087	2919	18.33
11	A	3085	2917	60.84
12	A	3074	2907	15.67
13	A	1758	1662	3.04
14	A	1553	1468	6.08
15	A	1545	1460	4.25
16	A	1544	1460	6.50
17	A	1538	1454	0.20
18	A	1531	1448	1.04
19	A	1527	1444	4.12
20	A	1481	1400	6.71
21	A	1462	1382	2.53
22	A	1452	1373	2.84
23	A	1424	1346	0.40
24	A	1351	1277	0.10
25	A	1331	1258	4.31
26	A	1323	1251	0.73
27	A	1286	1216	0.19
28	A	1198	1133	0.18
29	A	1144	1082	1.15
30	A	1090	1031	2.79
31	A	1088	1029	0.38
32	A	1083	1024	3.19
33	A	1027	971	3.56
34	A	996	941	0.29
35	A	936	885	2.67
36	A	921	870	3.62
37	A	890	842	3.40
38	A	758	717	1.82
39	A	723	684	36.33
40	A	572	540	4.90
41	A	469	444	0.85
42	A	368	348	0.00
43	A	293	277	0.04
44	A	244	231	0.00
45	A	200	189	0.01
46	A	102	96	0.35
47	A	90	85	0.01
48	A	39	37	0.10

Unscaled Zero Point Vibrational Energy (zpe) 37013.7 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 34992.8 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/6-31+G**

A	B	C
0.27828	0.04985	0.04588

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.467	0.960	-0.064
C2	1.998	-0.468	-0.148
C3	0.772	-0.948	0.126
C4	-0.443	-0.175	0.568
C5	-1.573	-0.222	-0.470
C6	-2.834	0.505	-0.003
H7	1.671	1.646	0.223
H8	3.275	1.057	0.665
H9	2.864	1.288	-1.028
H10	2.753	-1.183	-0.468
H11	0.615	-2.017	0.003
H12	-0.190	0.867	0.778
H13	-0.813	-0.599	1.509
H14	-1.213	0.220	-1.404
H15	-1.812	-1.267	-0.693
H16	-3.622	0.459	-0.758
H17	-3.223	0.059	0.916
H18	-2.624	1.558	0.200

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	2.5594	3.1869	4.2290	5.3212	1.0889	1.0932	1.0930	2.1991	3.5070	2.7891	3.9581	3.9856	4.8645	6.1485	5.8436	5.1332
C2	1.5060		1.3450	2.5612	3.5941	4.9317	2.1712	2.1495	2.1471	1.0868	2.0818	2.7262	3.2662	3.5161	3.9305	5.7283	5.3545	5.0593
C3	2.5594	1.3450		1.5065	2.5262	3.8900	2.7466	3.2522	3.2726	2.0812	1.0878	2.1553	2.1321	2.7655	2.7291	4.6973	4.1948	4.2214
C4	3.1869	2.5612	1.5065		1.5354	2.5506	2.8110	3.9183	3.9528	3.5074	2.1988	1.0924	1.0967	2.1540	2.1582	3.5018	2.8112	2.8100
C5	4.2290	3.5941	2.5262	1.5354		1.5290	3.8067	5.1412	4.7199	4.4310	2.8694	2.1577	2.1537	1.0944	1.0950	2.1779	2.1733	2.1732
C6	5.3212	4.9317	3.8900	2.5506	1.5290		4.6529	6.1709	5.8424	5.8548	4.2730	2.7805	2.7552	2.1619	2.1594	1.0918	1.0928	1.0929
H7	1.0889	2.1712	2.7466	2.8110	3.8067	4.6529		1.7655	1.7650	3.1057	3.8183	2.0925	3.5869	3.6047	4.6315	5.5119	5.1912	4.2963
H8	1.0932	2.1495	3.2522	3.9183	5.1412	6.1709	1.7655		1.7584	2.5637	4.1190	3.4728	4.4911	5.0128	5.7554	7.0677	6.5792	5.9394
H9	1.0930	2.1471	3.2726	3.9528	4.7199	5.8424	1.7650	1.7584		2.5362	4.1286	3.5731	4.8499	4.2310	5.3387	6.5439	6.5069	5.6303
H10	2.1991	1.0868	2.0812	3.5074	4.4310	5.8548	3.1057	2.5637	2.5362		2.3424	3.7967	4.1186	4.3096	4.5706	6.5887	6.2581	6.0720
H11	3.5070	2.0818	1.0878	2.1988	2.8694	4.2730	3.8183	4.1190	4.1286	2.3424		3.0935	2.5140	3.2136	2.6334	4.9656	4.4581	4.8285
H12	2.7891	2.7262	2.1553	1.0924	2.1577	2.7805	2.0925	3.4728	3.5731	3.7967	3.0935		1.7532	2.4950	3.0575	3.7813	3.1414	2.5954
H13	3.9581	3.2662	2.1321	1.0967	2.1537	2.7552	3.5869	4.4911	4.8499	4.1186	2.5140	1.7532		3.0530	2.5089	3.7613	2.5676	3.1066
H14	3.9856	3.5161	2.7655	2.1540	1.0944	2.1619	3.6047	5.0128	4.2310	4.3096	3.2136	2.4950	3.0530		1.7542	2.5053	3.0741	2.5206
H15	4.8645	3.9305	2.7291	2.1582	1.0950	2.1594	4.6315	5.7554	5.3387	4.5706	2.6334	3.0575	2.5089	1.7542		2.5020	2.5181	3.0725
H16	6.1485	5.7283	4.6973	3.5018	2.1779	1.0918	5.5119	7.0677	6.5439	6.5887	4.9656	3.7813	3.7613	2.5053	2.5020		1.7666	1.7662
H17	5.8436	5.3545	4.1948	2.8112	2.1733	1.0928	5.1912	6.5792	6.5069	6.2581	4.4581	3.1414	2.5676	3.0741	2.5181	1.7666		1.7661
H18	5.1332	5.0593	4.2214	2.8100	2.1732	1.0929	4.2963	5.9394	5.6303	6.0720	4.8285	2.5954	3.1066	2.5206	3.0725	1.7662	1.7661

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.627		C1	C2	H10	115.066
C2	C1	H7	112.599		C2	C1	H8	110.575
C2	C1	H9	110.389		C2	C3	C4	127.755
C2	C3	H11	117.295		C3	C2	H10	117.307
C3	C4	C5	112.290		C3	C4	H12	111.055
C3	C4	H13	108.959		C4	C3	H11	114.939
C4	C5	C6	112.683		C4	C5	H14	108.824
C4	C5	H15	109.121		C5	C4	H12	109.235
C5	C4	H13	108.674		C5	C6	H16	111.314
C5	C6	H17	110.882		C5	C6	H18	110.871
C6	C5	H14	109.882		C6	C5	H15	109.650
H7	C1	H8	108.014		H7	C1	H9	107.977
H8	C1	H9	107.084		H12	C4	H13	106.431
H14	C5	H16	94.036		H16	C6	H17	107.933
H16	C6	H18	107.891		H17	C6	H18	107.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability