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

Vibrational Frequencies calculated at CID/3-21G

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

Geometric Data calculated at CID/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-233.389479
Energy at 298.15K	-233.401929
HF Energy	-232.881658
Nuclear repulsion energy	229.877740

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 CID/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	3237	3016	52.92
2	A	3218	2998	6.12
3	A	3206	2986	27.11
4	A	3195	2977	41.65
5	A	3191	2973	34.89
6	A	3179	2962	0.84
7	A	3169	2952	21.51
8	A	3161	2945	2.47
9	A	3133	2919	20.74
10	A	3127	2913	19.98
11	A	3124	2910	29.60
12	A	3120	2907	11.13
13	A	1802	1679	0.21
14	A	1628	1517	8.85
15	A	1624	1513	7.69
16	A	1622	1511	5.44
17	A	1615	1505	2.86
18	A	1613	1503	3.81
19	A	1604	1494	0.88
20	A	1526	1422	7.36
21	A	1523	1419	0.74
22	A	1521	1417	7.37
23	A	1459	1359	0.58
24	A	1415	1318	0.02
25	A	1396	1300	0.32
26	A	1384	1289	0.91
27	A	1348	1256	0.17
28	A	1241	1156	1.36
29	A	1177	1097	2.93
30	A	1158	1079	0.48
31	A	1135	1057	0.94
32	A	1079	1005	0.85
33	A	1061	989	2.09
34	A	1017	948	4.31
35	A	953	888	1.25
36	A	933	869	11.69
37	A	903	841	3.74
38	A	787	733	3.89
39	A	762	710	35.70
40	A	603	562	7.43
41	A	499	465	1.11
42	A	383	357	0.02
43	A	309	288	0.04
44	A	248	231	0.00
45	A	210	196	0.02
46	A	112	105	0.25
47	A	95	89	0.00
48	A	38	35	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37921.2 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 35327.4 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 CID/3-21G

A	B	C
0.26716	0.05068	0.04651

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

Geometric Data calculated at CID/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.418	0.993	-0.039
C2	1.987	-0.456	-0.171
C3	0.792	-0.973	0.109
C4	-0.441	-0.239	0.598
C5	-1.539	-0.187	-0.498
C6	-2.824	0.508	0.004
H7	1.613	1.626	0.330
H8	3.263	1.077	0.649
H9	2.741	1.381	-1.008
H10	2.761	-1.123	-0.535
H11	0.645	-2.037	-0.049
H12	-0.197	0.779	0.905
H13	-0.845	-0.755	1.475
H14	-1.141	0.344	-1.365
H15	-1.771	-1.206	-0.819
H16	-3.583	0.539	-0.779
H17	-3.236	-0.028	0.862
H18	-2.607	1.532	0.313

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5173	2.5549	3.1775	4.1538	5.2639	1.0886	1.0930	1.0931	2.1998	3.5104	2.7880	3.9985	3.8524	4.7945	6.0633	5.8152	5.0655
C2	1.5173		1.3310	2.5558	3.5505	4.9091	2.1740	2.1564	2.1555	1.0850	2.0773	2.7293	3.2882	3.4422	3.8864	5.6906	5.3409	5.0286
C3	2.5549	1.3310		1.5163	2.5334	3.9088	2.7347	3.2552	3.2538	2.0769	1.0858	2.1634	2.1431	2.7648	2.7362	4.7136	4.2057	4.2275
C4	3.1775	2.5558	1.5163		1.5512	2.5662	2.7878	3.9311	3.9156	3.5099	2.1976	1.0908	1.0947	2.1636	2.1703	3.5173	2.8151	2.8122
C5	4.1538	3.5505	2.5334	1.5512		1.5448	3.7289	5.0955	4.5865	4.4007	2.8965	2.1678	2.1668	1.0921	1.0931	2.1878	2.1808	2.1807
C6	5.2639	4.9091	3.9088	2.5662	1.5448		4.5870	6.1468	5.7233	5.8431	4.3021	2.7899	2.7702	2.1756	2.1730	1.0914	1.0921	1.0921
H7	1.0886	2.1740	2.7347	2.7878	3.7289	4.5870		1.7679	1.7673	3.1022	3.8081	2.0797	3.6085	3.4782	4.5599	5.4232	5.1508	4.2206
H8	1.0930	2.1564	3.2552	3.9311	5.0955	6.1468	1.7679		1.7639	2.5478	4.1276	3.4819	4.5723	4.8972	5.7188	7.0139	6.5952	5.8965
H9	1.0931	2.1555	3.2538	3.9156	4.5865	5.7233	1.7673	1.7639		2.5483	4.1229	3.5575	4.8566	4.0339	5.2046	6.3844	6.4195	5.5108
H10	2.1998	1.0850	2.0769	3.5099	4.4007	5.8431	3.1022	2.5478	2.5483		2.3563	3.7999	4.1444	4.2508	4.5422	6.5630	6.2544	6.0485
H11	3.5104	2.0773	1.0858	2.1976	2.8965	4.3021	3.8081	4.1276	4.1229	2.3563		3.0896	2.4866	3.2544	2.6685	5.0042	4.4639	4.8418
H12	2.7880	2.7293	2.1634	1.0908	2.1678	2.7899	2.0797	3.4819	3.5575	3.7999	3.0896		1.7597	2.4960	3.0639	3.7892	3.1443	2.5932
H13	3.9985	3.2882	2.1431	1.0947	2.1668	2.7702	3.6085	4.5723	4.8566	4.1444	2.4866	1.7597		3.0595	2.5150	3.7754	2.5736	3.1125
H14	3.8524	3.4422	2.7648	2.1636	1.0921	2.1756	3.4782	4.8972	4.0339	4.2508	3.2544	2.4960	3.0595		1.7600	2.5191	3.0802	2.5249
H15	4.7945	3.8864	2.7362	2.1703	1.0931	2.1730	4.5599	5.7188	5.2046	4.5422	2.6685	3.0639	2.5150	1.7600		2.5155	2.5221	3.0786
H16	6.0633	5.6906	4.7136	3.5173	2.1878	1.0914	5.4232	7.0139	6.3844	6.5630	5.0042	3.7892	3.7754	2.5191	2.5155		1.7705	1.7702
H17	5.8152	5.3409	4.2057	2.8151	2.1808	1.0921	5.1508	6.5952	6.4195	6.2544	4.4639	3.1443	2.5736	3.0802	2.5221	1.7705		1.7696
H18	5.0655	5.0286	4.2275	2.8122	2.1807	1.0921	4.2206	5.8965	5.5108	6.0485	4.8418	2.5932	3.1125	2.5249	3.0786	1.7702	1.7696

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.408		C1	C2	H10	114.396
C2	C1	H7	112.035		C2	C1	H8	110.345
C2	C1	H9	110.269		C2	C3	C4	127.574
C2	C3	H11	118.168		C3	C2	H10	118.196
C3	C4	C5	111.352		C3	C4	H12	111.107
C3	C4	H13	109.268		C4	C3	H11	114.233
C4	C5	C6	111.968		C4	C5	H14	108.624
C4	C5	H15	109.091		C5	C4	H12	109.020
C5	C4	H13	108.729		C5	C6	H16	111.008
C5	C6	H17	110.416		C5	C6	H18	110.402
C6	C5	H14	109.996		C6	C5	H15	109.737
H7	C1	H8	108.266		H7	C1	H9	108.202
H8	C1	H9	107.583		H12	C4	H13	107.249
H14	C5	H16	94.400		H16	C6	H17	108.362
H16	C6	H18	108.331		H17	C6	H18	108.236

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability