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

Vibrational Frequencies calculated at QCISD/6-311G*

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

Geometric Data calculated at QCISD/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-235.115926
Energy at 298.15K	-235.128105
HF Energy	-234.216840
Nuclear repulsion energy	229.697258

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/6-311G*

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	3151	3017	65.04
2	A	3135	3001	8.50
3	A	3122	2989	16.91
4	A	3106	2974	42.76
5	A	3104	2972	69.02
6	A	3089	2957	5.75
7	A	3087	2955	24.20
8	A	3065	2935	5.99
9	A	3034	2905	29.28
10	A	3033	2904	29.07
11	A	3030	2901	44.71
12	A	3025	2896	10.30
13	A	1747	1673	1.34
14	A	1543	1477	10.68
15	A	1532	1466	4.08
16	A	1529	1464	8.73
17	A	1523	1458	0.61
18	A	1519	1454	3.04
19	A	1516	1451	5.97
20	A	1466	1403	7.46
21	A	1448	1387	4.78
22	A	1437	1376	3.18
23	A	1410	1350	0.42
24	A	1351	1293	0.02
25	A	1316	1260	1.55
26	A	1314	1258	0.66
27	A	1279	1224	0.09
28	A	1188	1137	0.37
29	A	1134	1085	1.44
30	A	1083	1037	2.07
31	A	1081	1035	0.17
32	A	1076	1030	1.74
33	A	1021	977	4.12
34	A	979	937	0.24
35	A	930	890	2.96
36	A	913	874	5.10
37	A	882	844	3.80
38	A	746	714	2.89
39	A	719	688	36.70
40	A	570	546	6.13
41	A	473	453	1.02
42	A	367	352	0.00
43	A	293	280	0.03
44	A	241	231	0.01
45	A	202	193	0.00
46	A	100	96	0.20
47	A	90	86	0.00
48	A	34	33	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36515.7 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 34960.1 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/6-311G*

A	B	C
0.27096	0.05033	0.04624

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.438	0.980	-0.044
C2	1.993	-0.456	-0.162
C3	0.780	-0.966	0.111
C4	-0.448	-0.227	0.583
C5	-1.550	-0.187	-0.488
C6	-2.825	0.505	0.003
H7	1.632	1.650	0.265
H8	3.255	1.074	0.684
H9	2.826	1.341	-1.006
H10	2.762	-1.151	-0.509
H11	0.641	-2.039	-0.043
H12	-0.201	0.798	0.888
H13	-0.842	-0.728	1.481
H14	-1.161	0.328	-1.377
H15	-1.784	-1.215	-0.804
H16	-3.596	0.526	-0.776
H17	-3.244	-0.014	0.875
H18	-2.620	1.542	0.300

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5082	2.5611	3.1905	4.1796	5.2846	1.0934	1.0982	1.0979	2.2045	3.5137	2.8053	4.0006	3.8936	4.8187	6.0953	5.8412	5.1016
C2	1.5082		1.3435	2.5623	3.5684	4.9153	2.1797	2.1562	2.1535	1.0926	2.0853	2.7367	3.2881	3.4701	3.9054	5.7075	5.3567	5.0488
C3	2.5611	1.3435		1.5089	2.5289	3.8947	2.7557	3.2576	3.2796	2.0846	1.0934	2.1625	2.1367	2.7672	2.7338	4.7074	4.2049	4.2294
C4	3.1905	2.5623	1.5089		1.5375	2.5536	2.8197	3.9256	3.9627	3.5140	2.2051	1.0969	1.1012	2.1586	2.1645	3.5105	2.8192	2.8159
C5	4.1796	3.5684	2.5289	1.5375		1.5310	3.7513	5.1042	4.6648	4.4184	2.9030	2.1640	2.1607	1.0990	1.0998	2.1853	2.1805	2.1806
C6	5.2846	4.9153	3.8947	2.5536	1.5310		4.6090	6.1438	5.8009	5.8490	4.2991	2.7840	2.7626	2.1686	2.1658	1.0967	1.0976	1.0977
H7	1.0934	2.1797	2.7557	2.8197	3.7513	4.6090		1.7724	1.7710	3.1180	3.8330	2.1158	3.6410	3.4998	4.5848	5.4478	5.1881	4.2541
H8	1.0982	2.1562	3.2576	3.9256	5.1042	6.1438	1.7724		1.7638	2.5720	4.1296	3.4730	4.5460	4.9303	5.7306	7.0259	6.5917	5.9064
H9	1.0979	2.1535	3.2796	3.9627	4.6648	5.8009	1.7710	1.7638		2.5417	4.1389	3.6122	4.8911	4.1312	5.2751	6.4777	6.4976	5.6046
H10	2.2045	1.0926	2.0846	3.5140	4.4184	5.8490	3.1180	2.5720	2.5417		2.3464	3.8115	4.1386	4.2814	4.5557	6.5802	6.2669	6.0722
H11	3.5137	2.0853	1.0934	2.2051	2.9030	4.2991	3.8330	4.1296	4.1389	2.3464		3.1023	2.4985	3.2604	2.6716	5.0064	4.4759	4.8556
H12	2.8053	2.7367	2.1625	1.0969	2.1640	2.7840	2.1158	3.4730	3.6122	3.8115	3.1023		1.7577	2.5046	3.0686	3.7902	3.1489	2.5987
H13	4.0006	3.2881	2.1367	1.1012	2.1607	2.7626	3.6410	4.5460	4.8911	4.1386	2.4985	1.7577		3.0634	2.5188	3.7746	2.5775	3.1160
H14	3.8936	3.4701	2.7672	2.1586	1.0990	2.1686	3.4998	4.9303	4.1312	4.2814	3.2604	2.5046	3.0634		1.7593	2.5152	3.0862	2.5324
H15	4.8187	3.9054	2.7338	2.1645	1.0998	2.1658	4.5848	5.7306	5.2751	4.5557	2.6716	3.0686	2.5188	1.7593		2.5124	2.5280	3.0846
H16	6.0953	5.7075	4.7074	3.5105	2.1853	1.0967	5.4478	7.0259	6.4777	6.5802	5.0064	3.7902	3.7746	2.5152	2.5124		1.7725	1.7721
H17	5.8412	5.3567	4.2049	2.8192	2.1805	1.0976	5.1881	6.5917	6.4976	6.2669	4.4759	3.1489	2.5775	3.0862	2.5280	1.7725		1.7722
H18	5.1016	5.0488	4.2294	2.8159	2.1806	1.0977	4.2541	5.9064	5.6046	6.0722	4.8556	2.5987	3.1160	2.5324	3.0846	1.7721	1.7722

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.720		C1	C2	H10	114.972
C2	C1	H7	112.852		C2	C1	H8	110.653
C2	C1	H9	110.456		C2	C3	C4	127.769
C2	C3	H11	117.305		C3	C2	H10	117.308
C3	C4	C5	112.218		C3	C4	H12	111.190
C3	C4	H13	108.893		C4	C3	H11	114.910
C4	C5	C6	112.647		C4	C5	H14	108.775
C4	C5	H15	109.193		C5	C4	H12	109.321
C5	C4	H13	108.819		C5	C6	H16	111.467
C5	C6	H17	111.026		C5	C6	H18	111.032
C6	C5	H14	110.003		C6	C5	H15	109.734
H7	C1	H8	107.947		H7	C1	H9	107.836
H8	C1	H9	106.861		H12	C4	H13	106.193
H14	C5	H16	94.093		H16	C6	H17	107.761
H16	C6	H18	107.721		H17	C6	H18	107.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability