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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-235.250204
Energy at 298.15K	-235.262471
HF Energy	-234.206848
Nuclear repulsion energy	230.142440

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(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	3198	3030	45.75
2	A	3182	3014	6.59
3	A	3169	3002	10.03
4	A	3158	2992	29.98
5	A	3155	2989	44.64
6	A	3135	2970	14.88
7	A	3134	2969	14.72
8	A	3113	2949	4.37
9	A	3078	2916	24.53
10	A	3078	2916	19.57
11	A	3077	2916	28.91
12	A	3065	2904	12.95
13	A	1762	1669	1.19
14	A	1542	1461	4.52
15	A	1531	1451	5.73
16	A	1531	1450	3.40
17	A	1525	1445	0.36
18	A	1518	1438	3.89
19	A	1515	1435	0.51
20	A	1464	1387	6.54
21	A	1444	1368	1.93
22	A	1435	1360	3.28
23	A	1408	1334	0.35
24	A	1346	1276	0.05
25	A	1319	1250	3.53
26	A	1314	1245	1.84
27	A	1276	1209	0.05
28	A	1188	1126	0.39
29	A	1136	1076	0.78
30	A	1083	1026	1.85
31	A	1078	1022	0.91
32	A	1077	1021	0.44
33	A	1025	971	0.96
34	A	1020	966	3.55
35	A	931	882	2.93
36	A	914	866	4.29
37	A	883	836	3.20
38	A	756	716	1.89
39	A	734	696	23.74
40	A	569	539	6.13
41	A	477	452	0.65
42	A	367	348	0.02
43	A	294	278	0.04
44	A	247	234	0.00
45	A	201	190	0.01
46	A	120	114	0.21
47	A	92	87	0.00
48	A	42	40	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36851.7 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 34913.3 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(2df,p)

A	B	C
0.27869	0.05002	0.04606

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.463	0.957	-0.065
C2	1.991	-0.469	-0.148
C3	0.772	-0.944	0.128
C4	-0.443	-0.173	0.571
C5	-1.568	-0.222	-0.473
C6	-2.830	0.503	-0.004
H7	1.674	1.647	0.235
H8	3.284	1.051	0.653
H9	2.851	1.289	-1.033
H10	2.745	-1.183	-0.470
H11	0.610	-2.013	0.004
H12	-0.194	0.870	0.786
H13	-0.816	-0.601	1.510
H14	-1.206	0.220	-1.407
H15	-1.805	-1.268	-0.699
H16	-3.619	0.461	-0.758
H17	-3.220	0.056	0.915
H18	-2.621	1.557	0.204

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5048	2.5517	3.1820	4.2197	5.3126	1.0901	1.0947	1.0946	2.1963	3.5014	2.7919	3.9579	3.9759	4.8546	6.1414	5.8371	5.1266
C2	1.5048		1.3369	2.5545	3.5818	4.9196	2.1740	2.1504	2.1484	1.0876	2.0766	2.7275	3.2627	3.5043	3.9174	5.7188	5.3438	5.0495
C3	2.5517	1.3369		1.5050	2.5211	3.8836	2.7459	3.2503	3.2647	2.0761	1.0885	2.1575	2.1325	2.7613	2.7253	4.6944	4.1895	4.2156
C4	3.1820	2.5545	1.5050		1.5358	2.5467	2.8122	3.9232	3.9444	3.5025	2.1944	1.0931	1.0975	2.1565	2.1604	3.5012	2.8079	2.8060
C5	4.2197	3.5818	2.5211	1.5358		1.5294	3.8090	5.1409	4.7035	4.4189	2.8596	2.1596	2.1538	1.0951	1.0958	2.1807	2.1756	2.1757
C6	5.3126	4.9196	3.8836	2.5467	1.5294		4.6532	6.1732	5.8263	5.8432	4.2619	2.7754	2.7503	2.1644	2.1615	1.0928	1.0939	1.0939
H7	1.0901	2.1740	2.7459	2.8122	3.8090	4.6532		1.7669	1.7663	3.1072	3.8189	2.0979	3.5899	3.6095	4.6341	5.5147	5.1915	4.2966
H8	1.0947	2.1504	3.2503	3.9232	5.1409	6.1732	1.7669		1.7574	2.5574	4.1179	3.4857	4.5031	5.0095	5.7532	7.0703	6.5849	5.9439
H9	1.0946	2.1484	3.2647	3.9444	4.7035	5.8263	1.7663	1.7574		2.5379	4.1233	3.5720	4.8467	4.2120	5.3221	6.5282	6.4940	5.6165
H10	2.1963	1.0876	2.0761	3.5025	4.4189	5.8432	3.1072	2.5574	2.5379		2.3394	3.7991	4.1162	4.2969	4.5566	6.5795	6.2481	6.0631
H11	3.5014	2.0766	1.0885	2.1944	2.8596	4.2619	3.8189	4.1179	4.1233	2.3394		3.0933	2.5087	3.2060	2.6230	4.9585	4.4473	4.8193
H12	2.7919	2.7275	2.1575	1.0931	2.1596	2.7754	2.0979	3.4857	3.5720	3.7991	3.0933		1.7536	2.5009	3.0607	3.7788	3.1359	2.5885
H13	3.9579	3.2627	2.1325	1.0975	2.1538	2.7503	3.5899	4.5031	4.8467	4.1162	2.5087	1.7536		3.0552	2.5097	3.7586	2.5618	3.1018
H14	3.9759	3.5043	2.7613	2.1565	1.0951	2.1644	3.6095	5.0095	4.2120	4.2969	3.2060	2.5009	3.0552		1.7537	2.5098	3.0779	2.5265
H15	4.8546	3.9174	2.7253	2.1604	1.0958	2.1615	4.6341	5.7532	5.3221	4.5566	2.6230	3.0607	2.5097	1.7537		2.5071	2.5219	3.0762
H16	6.1414	5.7188	4.6944	3.5012	2.1807	1.0928	5.5147	7.0703	6.5282	6.5795	4.9585	3.7788	3.7586	2.5098	2.5071		1.7674	1.7670
H17	5.8371	5.3438	4.1895	2.8079	2.1756	1.0939	5.1915	6.5849	6.4940	6.2481	4.4473	3.1359	2.5618	3.0779	2.5219	1.7674		1.7658
H18	5.1266	5.0495	4.2156	2.8060	2.1757	1.0939	4.2966	5.9439	5.6165	6.0631	4.8193	2.5885	3.1018	2.5265	3.0762	1.7670	1.7658

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.688		C1	C2	H10	114.870
C2	C1	H7	112.837		C2	C1	H8	110.648
C2	C1	H9	110.493		C2	C3	C4	127.928
C2	C3	H11	117.423		C3	C2	H10	117.442
C3	C4	C5	112.009		C3	C4	H12	111.295
C3	C4	H13	109.052		C4	C3	H11	114.635
C4	C5	C6	112.375		C4	C5	H14	108.957
C4	C5	H15	109.219		C5	C4	H12	109.314
C5	C4	H13	108.617		C5	C6	H16	111.445
C5	C6	H17	110.969		C5	C6	H18	110.975
C6	C5	H14	110.016		C6	C5	H15	109.742
H7	C1	H8	107.945		H7	C1	H9	107.894
H8	C1	H9	106.786		H12	C4	H13	106.362
H14	C5	H16	94.139		H16	C6	H17	107.850
H16	C6	H18	107.812		H17	C6	H18	107.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability