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

Vibrational Frequencies calculated at CCD/cc-pVDZ

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

Geometric Data calculated at CCD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-235.119908
Energy at 298.15K	-235.132144
HF Energy	-234.193543
Nuclear repulsion energy	228.699399

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 CCD/cc-pVDZ

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	3187	3049	54.23
2	A	3173	3035	6.76
3	A	3156	3020	12.22
4	A	3149	3012	34.44
5	A	3143	3007	51.71
6	A	3128	2993	20.58
7	A	3123	2988	16.62
8	A	3100	2966	5.48
9	A	3063	2931	24.78
10	A	3062	2929	14.33
11	A	3059	2926	58.43
12	A	3052	2920	12.74
13	A	1768	1692	1.59
14	A	1509	1444	4.28
15	A	1499	1434	6.03
16	A	1498	1433	3.42
17	A	1493	1428	0.47
18	A	1486	1422	2.67
19	A	1485	1421	1.82
20	A	1453	1390	6.56
21	A	1427	1365	1.77
22	A	1414	1352	1.73
23	A	1393	1332	0.64
24	A	1330	1272	0.06
25	A	1301	1245	5.42
26	A	1297	1241	1.95
27	A	1260	1205	0.07
28	A	1178	1127	0.16
29	A	1130	1081	0.67
30	A	1087	1040	1.18
31	A	1068	1021	0.96
32	A	1065	1019	1.39
33	A	1020	976	3.58
34	A	1005	961	0.35
35	A	932	892	2.49
36	A	911	871	3.73
37	A	876	838	2.78
38	A	752	719	1.27
39	A	725	694	26.36
40	A	566	541	5.46
41	A	473	452	0.68
42	A	365	349	0.00
43	A	290	278	0.04
44	A	249	239	0.00
45	A	200	191	0.01
46	A	117	112	0.24
47	A	92	88	0.00
48	A	40	38	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36572.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34989.0 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 CCD/cc-pVDZ

A	B	C
0.27385	0.04960	0.04561

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.468	0.968	-0.061
C2	2.004	-0.468	-0.151
C3	0.777	-0.955	0.125
C4	-0.445	-0.185	0.573
C5	-1.574	-0.218	-0.475
C6	-2.841	0.507	-0.002
H7	1.663	1.658	0.239
H8	3.293	1.066	0.670
H9	2.862	1.308	-1.037
H10	2.770	-1.187	-0.477
H11	0.623	-2.037	-0.006
H12	-0.192	0.866	0.803
H13	-0.823	-0.628	1.516
H14	-1.206	0.239	-1.414
H15	-1.816	-1.272	-0.715
H16	-3.635	0.472	-0.769
H17	-3.240	0.046	0.920
H18	-2.630	1.570	0.219

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5114	2.5674	3.1965	4.2330	5.3295	1.1018	1.1063	1.1061	2.2153	3.5266	2.7988	3.9837	3.9827	4.8782	6.1640	5.8649	5.1408
C2	1.5114		1.3489	2.5698	3.6020	4.9447	2.1879	2.1644	2.1622	1.1000	2.0957	2.7407	3.2865	3.5216	3.9445	5.7504	5.3772	5.0756
C3	2.5674	1.3489		1.5125	2.5360	3.9043	2.7615	3.2722	3.2892	2.0948	1.1007	2.1710	2.1457	2.7793	2.7440	4.7225	4.2155	4.2411
C4	3.1965	2.5698	1.5125		1.5404	2.5591	2.8201	3.9425	3.9697	3.5276	2.2149	1.1047	1.1090	2.1690	2.1727	3.5224	2.8258	2.8239
C5	4.2330	3.6020	2.5360	1.5404		1.5339	3.8094	5.1618	4.7253	4.4511	2.8907	2.1721	2.1668	1.1072	1.1079	2.1930	2.1884	2.1885
C6	5.3295	4.9447	3.9043	2.5591	1.5339		4.6555	6.1956	5.8515	5.8803	4.2975	2.7921	2.7686	2.1765	2.1735	1.1045	1.1058	1.1059
H7	1.1018	2.1879	2.7615	2.8201	3.8094	4.6555		1.7863	1.7854	3.1355	3.8464	2.0948	3.6115	3.6029	4.6477	5.5222	5.2065	4.2941
H8	1.1063	2.1644	3.2722	3.9425	5.1618	6.1956	1.7863		1.7771	2.5814	4.1484	3.4927	4.5307	5.0264	5.7862	7.1003	6.6165	5.9608
H9	1.1061	2.1622	3.2892	3.9697	4.7253	5.8515	1.7854	1.7771		2.5588	4.1555	3.5930	4.8839	4.2235	5.3520	6.5561	6.5316	5.6397
H10	2.2153	1.1000	2.0948	3.5276	4.4511	5.8803	3.1355	2.5814	2.5588		2.3569	3.8243	4.1471	4.3265	4.5927	6.6228	6.2922	6.1024
H11	3.5266	2.0957	1.1007	2.2149	2.8907	4.2975	3.8464	4.1484	4.1555	2.3569		3.1212	2.5281	3.2412	2.6525	5.0007	4.4849	4.8616
H12	2.7988	2.7407	2.1710	1.1047	2.1721	2.7921	2.0948	3.4927	3.5930	3.8243	3.1212		1.7717	2.5174	3.0844	3.8056	3.1587	2.6038
H13	3.9837	3.2865	2.1457	1.1090	2.1668	2.7686	3.6115	4.5307	4.8839	4.1471	2.5281	1.7717		3.0793	2.5258	3.7867	2.5786	3.1267
H14	3.9827	3.5216	2.7793	2.1690	1.1072	2.1765	3.6029	5.0264	4.2235	4.3265	3.2412	2.5174	3.0793		1.7722	2.5236	3.1018	2.5423
H15	4.8782	3.9445	2.7440	2.1727	1.1079	2.1735	4.6477	5.7862	5.3520	4.5927	2.6525	3.0844	2.5258	1.7722		2.5208	2.5377	3.0999
H16	6.1640	5.7504	4.7225	3.5224	2.1930	1.1045	5.5222	7.1003	6.5561	6.6228	5.0007	3.8056	3.7867	2.5236	2.5208		1.7868	1.7864
H17	5.8649	5.3772	4.2155	2.8258	2.1884	1.1058	5.2065	6.6165	6.5316	6.2922	4.4849	3.1587	2.5786	3.1018	2.5377	1.7868		1.7852
H18	5.1408	5.0756	4.2411	2.8239	2.1885	1.1059	4.2941	5.9608	5.6397	6.1024	4.8616	2.6038	3.1267	2.5423	3.0999	1.7864	1.7852

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.595		C1	C2	H10	115.158
C2	C1	H7	112.770		C2	C1	H8	110.599
C2	C1	H9	110.437		C2	C3	C4	127.725
C2	C3	H11	117.276		C3	C2	H10	117.247
C3	C4	C5	112.335		C3	C4	H12	111.138
C3	C4	H13	108.894		C4	C3	H11	114.987
C4	C5	C6	112.695		C4	C5	H14	108.909
C4	C5	H15	109.159		C5	C4	H12	109.296
C5	C4	H13	108.644		C5	C6	H16	111.404
C5	C6	H17	110.959		C5	C6	H18	110.961
C6	C5	H14	109.938		C6	C5	H15	109.665
H7	C1	H8	107.996		H7	C1	H9	107.930
H8	C1	H9	106.885		H12	C4	H13	106.324
H14	C5	H16	93.936		H16	C6	H17	107.879
H16	C6	H18	107.837		H17	C6	H18	107.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability