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

Vibrational Frequencies calculated at MP2/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-233.427972
Energy at 298.15K	-233.440288
HF Energy	-232.879950
Nuclear repulsion energy	229.233293

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 MP2/3-21G

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	3181	3036	52.75
2	A	3166	3022	5.18
3	A	3156	3013	56.86
4	A	3152	3009	31.37
5	A	3147	3004	1.82
6	A	3132	2989	7.28
7	A	3131	2988	17.13
8	A	3115	2973	1.72
9	A	3085	2945	29.92
10	A	3078	2938	12.74
11	A	3078	2938	20.04
12	A	3071	2931	11.59
13	A	1701	1623	0.24
14	A	1606	1533	5.85
15	A	1603	1530	7.02
16	A	1599	1526	5.72
17	A	1592	1520	3.15
18	A	1590	1517	2.66
19	A	1577	1505	0.81
20	A	1491	1423	1.23
21	A	1490	1422	7.11
22	A	1486	1418	5.88
23	A	1421	1356	0.97
24	A	1389	1326	0.01
25	A	1361	1299	0.41
26	A	1352	1291	0.96
27	A	1322	1262	0.21
28	A	1213	1158	1.66
29	A	1150	1098	3.53
30	A	1129	1077	0.45
31	A	1109	1059	0.76
32	A	1040	992	2.30
33	A	1019	972	0.42
34	A	996	951	4.51
35	A	935	892	0.83
36	A	911	869	10.35
37	A	879	839	3.48
38	A	771	736	2.61
39	A	736	702	36.04
40	A	589	563	7.25
41	A	483	461	1.17
42	A	372	355	0.02
43	A	304	291	0.05
44	A	249	237	0.00
45	A	203	194	0.01
46	A	108	103	0.26
47	A	95	91	0.00
48	A	35	34	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37198.9 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 35506.4 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 MP2/3-21G

A	B	C
0.25842	0.05108	0.04670

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.387	1.017	-0.017
C2	1.993	-0.442	-0.187
C3	0.799	-0.999	0.095
C4	-0.445	-0.293	0.608
C5	-1.520	-0.157	-0.511
C6	-2.817	0.512	0.010
H7	1.567	1.612	0.394
H8	3.248	1.106	0.656
H9	2.674	1.451	-0.983
H10	2.781	-1.085	-0.578
H11	0.672	-2.065	-0.095
H12	-0.201	0.706	0.989
H13	-0.874	-0.866	1.442
H14	-1.095	0.434	-1.331
H15	-1.749	-1.154	-0.909
H16	-3.560	0.603	-0.790
H17	-3.252	-0.083	0.821
H18	-2.599	1.514	0.396

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5216	2.5687	3.1828	4.1094	5.2286	1.0935	1.0970	1.0971	2.2118	3.5290	2.7943	4.0385	3.7669	4.7558	6.0113	5.8064	5.0275
C2	1.5216		1.3466	2.5688	3.5391	4.9076	2.1770	2.1646	2.1637	1.0900	2.0950	2.7412	3.3241	3.4075	3.8769	5.6825	5.3531	5.0250
C3	2.5687	1.3466		1.5201	2.5403	3.9200	2.7374	3.2778	3.2672	2.0948	1.0909	2.1693	2.1521	2.7700	2.7434	4.7277	4.2168	4.2369
C4	3.1828	2.5688	1.5201		1.5566	2.5747	2.7788	3.9502	3.9115	3.5278	2.2097	1.0964	1.0991	2.1696	2.1774	3.5293	2.8226	2.8188
C5	4.1094	3.5391	2.5403	1.5566		1.5495	3.6707	5.0689	4.5159	4.4006	2.9352	2.1751	2.1752	1.0967	1.0975	2.1950	2.1863	2.1860
C6	5.2286	4.9076	3.9200	2.5747	1.5495		4.5359	6.1287	5.6582	5.8512	4.3384	2.7996	2.7793	2.1837	2.1815	1.0956	1.0959	1.0960
H7	1.0935	2.1770	2.7374	2.7788	3.6707	4.5359		1.7756	1.7746	3.1138	3.8162	2.0736	3.6324	3.3831	4.5101	5.3574	5.1259	4.1665
H8	1.0970	2.1646	3.2778	3.9502	5.0689	6.1287	1.7756		1.7714	2.5584	4.1551	3.4887	4.6369	4.8233	5.7038	6.9784	6.6105	5.8672
H9	1.0971	2.1637	3.2672	3.9115	4.5159	5.6582	1.7746	1.7714		2.5704	4.1426	3.5650	4.8820	3.9186	5.1331	6.2939	6.3815	5.4503
H10	2.2118	1.0900	2.0948	3.5278	4.4006	5.8512	3.1138	2.5584	2.5704		2.3761	3.8156	4.1819	4.2308	4.5429	6.5655	6.2742	6.0539
H11	3.5290	2.0950	1.0909	2.2097	2.9352	4.3384	3.8162	4.1551	4.1426	2.3761		3.1008	2.4873	3.3008	2.7116	5.0505	4.4904	4.8730
H12	2.7943	2.7412	2.1693	1.0964	2.1751	2.7996	2.0736	3.4887	3.5650	3.8156	3.1008		1.7688	2.5003	3.0750	3.8020	3.1556	2.5985
H13	4.0385	3.3241	2.1521	1.0991	2.1752	2.7793	3.6324	4.6369	4.8820	4.1819	2.4873	1.7688		3.0701	2.5250	3.7887	2.5797	3.1199
H14	3.7669	3.4075	2.7700	2.1696	1.0967	2.1837	3.3831	4.8233	3.9186	4.2308	3.3008	2.5003	3.0701		1.7683	2.5292	3.0906	2.5316
H15	4.7558	3.8769	2.7434	2.1774	1.0975	2.1815	4.5101	5.7038	5.1331	4.5429	2.7116	3.0750	2.5250	1.7683		2.5258	2.5299	3.0890
H16	6.0113	5.6825	4.7277	3.5293	2.1950	1.0956	5.3574	6.9784	6.2939	6.5655	5.0505	3.8020	3.7887	2.5292	2.5258		1.7781	1.7778
H17	5.8064	5.3531	4.2168	2.8226	2.1863	1.0959	5.1259	6.6105	6.3815	6.2742	4.4904	3.1556	2.5797	3.0906	2.5299	1.7781		1.7768
H18	5.0275	5.0250	4.2369	2.8188	2.1860	1.0960	4.1665	5.8672	5.4503	6.0539	4.8730	2.5985	3.1199	2.5316	3.0890	1.7778	1.7768

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.062		C1	C2	H10	114.746
C2	C1	H7	111.662		C2	C1	H8	110.457
C2	C1	H9	110.385		C2	C3	C4	127.191
C2	C3	H11	118.140		C3	C2	H10	118.191
C3	C4	C5	111.302		C3	C4	H12	110.970
C3	C4	H13	109.451		C4	C3	H11	114.620
C4	C5	C6	111.971		C4	C5	H14	108.461
C4	C5	H15	109.022		C5	C4	H12	108.907
C5	C4	H13	108.758		C5	C6	H16	111.000
C5	C6	H17	110.295		C5	C6	H18	110.268
C6	C5	H14	110.046		C6	C5	H15	109.823
H7	C1	H8	108.316		H7	C1	H9	108.217
H8	C1	H9	107.678		H12	C4	H13	107.346
H14	C5	H16	94.483		H16	C6	H17	108.456
H16	C6	H18	108.428		H17	C6	H18	108.317

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability