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

Vibrational Frequencies calculated at CISD/3-21G*

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

Geometric Data calculated at CISD/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-233.391272
Energy at 298.15K	-233.403698
HF Energy	-232.881601
Nuclear repulsion energy	229.786498

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 CISD/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	3233	3021	53.06
2	A	3213	3003	6.43
3	A	3202	2992	26.53
4	A	3191	2982	43.07
5	A	3187	2977	35.49
6	A	3175	2966	0.74
7	A	3164	2956	21.85
8	A	3157	2950	2.50
9	A	3129	2923	20.13
10	A	3122	2918	20.83
11	A	3120	2915	30.67
12	A	3116	2911	11.07
13	A	1798	1680	0.21
14	A	1627	1520	8.55
15	A	1623	1516	7.61
16	A	1621	1515	5.43
17	A	1614	1508	3.31
18	A	1612	1506	3.29
19	A	1602	1497	0.89
20	A	1524	1424	7.11
21	A	1521	1421	0.84
22	A	1519	1419	7.32
23	A	1457	1361	0.58
24	A	1414	1321	0.03
25	A	1394	1303	0.40
26	A	1383	1292	0.90
27	A	1347	1258	0.17
28	A	1240	1159	1.36
29	A	1176	1099	2.92
30	A	1157	1081	0.50
31	A	1134	1059	0.94
32	A	1079	1008	0.80
33	A	1059	989	2.20
34	A	1015	949	4.26
35	A	952	890	1.29
36	A	931	870	11.79
37	A	901	842	3.68
38	A	787	735	3.85
39	A	761	711	35.48
40	A	602	563	7.43
41	A	498	466	1.09
42	A	382	357	0.02
43	A	309	288	0.04
44	A	248	232	0.00
45	A	210	196	0.02
46	A	112	105	0.25
47	A	95	89	0.00
48	A	38	36	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37873.5 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 35389.0 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 CISD/3-21G*

A	B	C
0.26743	0.05060	0.04644

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

Geometric Data calculated at CISD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.421	0.992	-0.041
C2	1.988	-0.457	-0.170
C3	0.792	-0.972	0.110
C4	-0.441	-0.235	0.597
C5	-1.541	-0.190	-0.497
C6	-2.826	0.508	0.004
H7	1.617	1.628	0.325
H8	3.265	1.076	0.649
H9	2.747	1.377	-1.010
H10	2.762	-1.126	-0.532
H11	0.643	-2.036	-0.045
H12	-0.197	0.784	0.898
H13	-0.843	-0.747	1.478
H14	-1.145	0.338	-1.368
H15	-1.774	-1.210	-0.813
H16	-3.587	0.534	-0.778
H17	-3.236	-0.023	0.866
H18	-2.608	1.535	0.307

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5178	2.5559	3.1789	4.1593	5.2691	1.0888	1.0932	1.0933	2.2005	3.5116	2.7889	3.9980	3.8605	4.8000	6.0702	5.8185	5.0704
C2	1.5178		1.3317	2.5569	3.5536	4.9121	2.1747	2.1570	2.1561	1.0852	2.0780	2.7303	3.2884	3.4465	3.8895	5.6946	5.3431	5.0315
C3	2.5559	1.3317		1.5167	2.5340	3.9098	2.7358	3.2559	3.2554	2.0776	1.0860	2.1641	2.1437	2.7658	2.7368	4.7149	4.2066	4.2286
C4	3.1789	2.5569	1.5167		1.5518	2.5669	2.7893	3.9319	3.9181	3.5111	2.1981	1.0910	1.0949	2.1643	2.1710	3.5183	2.8157	2.8128
C5	4.1593	3.5536	2.5340	1.5518		1.5454	3.7347	5.1001	4.5941	4.4032	2.8950	2.1683	2.1673	1.0923	1.0933	2.1886	2.1815	2.1813
C6	5.2691	4.9121	3.9098	2.5669	1.5454		4.5925	6.1511	5.7307	5.8458	4.3016	2.7905	2.7705	2.1763	2.1736	1.0916	1.0923	1.0923
H7	1.0888	2.1747	2.7358	2.7893	3.7347	4.5925		1.7683	1.7676	3.1031	3.8093	2.0805	3.6081	3.4865	4.5654	5.4304	5.1543	4.2260
H8	1.0932	2.1570	3.2559	3.9319	5.1001	6.1511	1.7683		1.7642	2.5490	4.1286	3.4832	4.5704	4.9050	5.7230	7.0199	6.5970	5.9012
H9	1.0933	2.1561	3.2554	3.9181	4.5941	5.7307	1.7676	1.7642		2.5486	4.1246	3.5584	4.8574	4.0442	5.2127	6.3941	6.4250	5.5173
H10	2.2005	1.0852	2.0776	3.5111	4.4032	5.8458	3.1031	2.5490	2.5486		2.3570	3.8011	4.1449	4.2544	4.5447	6.5666	6.2564	6.0512
H11	3.5116	2.0780	1.0860	2.1981	2.8950	4.3016	3.8093	4.1286	4.1246	2.3570		3.0906	2.4885	3.2525	2.6665	5.0034	4.4641	4.8418
H12	2.7889	2.7303	2.1641	1.0910	2.1683	2.7905	2.0805	3.4832	3.5584	3.8011	3.0906		1.7601	2.4967	3.0646	3.7901	3.1449	2.5937
H13	3.9980	3.2884	2.1437	1.0949	2.1673	2.7705	3.6081	4.5704	4.8574	4.1449	2.4885	1.7601		3.0602	2.5154	3.7759	2.5736	3.1129
H14	3.8605	3.4465	2.7658	2.1643	1.0923	2.1763	3.4865	4.9050	4.0442	4.2544	3.2525	2.4967	3.0602		1.7605	2.5200	3.0810	2.5256
H15	4.8000	3.8895	2.7368	2.1710	1.0933	2.1736	4.5654	5.7230	5.2127	4.5447	2.6665	3.0646	2.5154	1.7605		2.5163	2.5228	3.0793
H16	6.0702	5.6946	4.7149	3.5183	2.1886	1.0916	5.4304	7.0199	6.3941	6.5666	5.0034	3.7901	3.7759	2.5200	2.5163		1.7709	1.7705
H17	5.8185	5.3431	4.2066	2.8157	2.1815	1.0923	5.1543	6.5970	6.4250	6.2564	4.4641	3.1449	2.5736	3.0810	2.5228	1.7709		1.7700
H18	5.0704	5.0315	4.2286	2.8128	2.1813	1.0923	4.2260	5.9012	5.5173	6.0512	4.8418	2.5937	3.1129	2.5256	3.0793	1.7705	1.7700

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.408		C1	C2	H10	114.399
C2	C1	H7	112.041		C2	C1	H8	110.347
C2	C1	H9	110.267		C2	C3	C4	127.584
C2	C3	H11	118.165		C3	C2	H10	118.192
C3	C4	C5	111.340		C3	C4	H12	111.122
C3	C4	H13	109.272		C4	C3	H11	114.227
C4	C5	C6	111.949		C4	C5	H14	108.631
C4	C5	H15	109.092		C5	C4	H12	109.018
C5	C4	H13	108.713		C5	C6	H16	111.012
C5	C6	H17	110.416		C5	C6	H18	110.400
C6	C5	H14	109.999		C6	C5	H15	109.735
H7	C1	H8	108.266		H7	C1	H9	108.204
H8	C1	H9	107.575		H12	C4	H13	107.261
H14	C5	H16	94.410		H16	C6	H17	108.361
H16	C6	H18	108.330		H17	C6	H18	108.236

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability