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

Vibrational Frequencies calculated at MP2/6-31G

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-234.630562
Energy at 298.15K	-234.642811
HF Energy	-234.081762
Nuclear repulsion energy	228.023697

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 MP2/6-31G

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	3168	3031	71.58
2	A	3150	3014	9.53
3	A	3139	3003	41.13
4	A	3137	3001	70.63
5	A	3133	2998	1.21
6	A	3115	2981	26.71
7	A	3100	2966	27.77
8	A	3080	2947	3.57
9	A	3052	2920	26.40
10	A	3052	2920	27.21
11	A	3048	2916	38.60
12	A	3031	2900	19.26
13	A	1712	1638	0.68
14	A	1581	1512	6.46
15	A	1573	1505	6.65
16	A	1572	1504	4.82
17	A	1567	1499	0.24
18	A	1557	1490	5.08
19	A	1555	1488	0.70
20	A	1487	1423	6.02
21	A	1483	1419	1.71
22	A	1476	1412	6.12
23	A	1426	1364	0.85
24	A	1367	1308	0.13
25	A	1357	1299	1.40
26	A	1344	1286	0.82
27	A	1312	1255	0.18
28	A	1212	1160	1.30
29	A	1151	1101	1.81
30	A	1119	1070	1.15
31	A	1104	1056	0.59
32	A	1080	1034	1.76
33	A	1027	983	4.49
34	A	999	956	0.24
35	A	939	898	1.49
36	A	921	882	6.23
37	A	898	859	4.79
38	A	767	734	2.42
39	A	732	700	33.67
40	A	584	559	6.35
41	A	475	454	0.79
42	A	370	354	0.02
43	A	296	283	0.03
44	A	242	232	0.00
45	A	202	193	0.01
46	A	99	95	0.24
47	A	91	87	0.01
48	A	35	34	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36958.3 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 35361.7 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 MP2/6-31G

A	B	C
0.26918	0.04932	0.04532

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

Geometric Data calculated at MP2/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.468	0.981	-0.053
C2	2.014	-0.463	-0.161
C3	0.786	-0.968	0.120
C4	-0.446	-0.212	0.583
C5	-1.577	-0.209	-0.484
C6	-2.853	0.514	0.001
H7	1.657	1.646	0.272
H8	3.294	1.080	0.668
H9	2.836	1.347	-1.023
H10	2.785	-1.161	-0.503
H11	0.635	-2.044	-0.022
H12	-0.194	0.830	0.836
H13	-0.833	-0.673	1.508
H14	-1.195	0.274	-1.398
H15	-1.817	-1.251	-0.755
H16	-3.634	0.505	-0.772
H17	-3.258	0.027	0.901
H18	-2.634	1.562	0.253

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5179	2.5808	3.2122	4.2382	5.3419	1.0974	1.1008	1.1007	2.2118	3.5374	2.8105	4.0087	3.9662	4.8825	6.1626	5.8830	5.1440
C2	1.5179		1.3578	2.5826	3.6144	4.9673	2.1825	2.1691	2.1671	1.0942	2.1027	2.7466	3.3073	3.5178	3.9567	5.7633	5.4007	5.0873
C3	2.5808	1.3578		1.5180	2.5537	3.9310	2.7598	3.2842	3.2973	2.1026	1.0954	2.1696	2.1530	2.7876	2.7608	4.7437	4.2373	4.2563
C4	3.2122	2.5826	1.5180		1.5542	2.5805	2.8232	3.9577	3.9725	3.5381	2.2116	1.1013	1.1044	2.1724	2.1795	3.5374	2.8402	2.8359
C5	4.2382	3.6144	2.5537	1.5542		1.5453	3.8040	5.1684	4.7100	4.4641	2.9100	2.1757	2.1764	1.1018	1.1026	2.1971	2.1909	2.1905
C6	5.3419	4.9673	3.9310	2.5805	1.5453		4.6581	6.2093	5.8403	5.9031	4.3252	2.8050	2.7860	2.1824	2.1813	1.0991	1.1000	1.1000
H7	1.0974	2.1825	2.7598	2.8232	3.8040	4.6581		1.7771	1.7764	3.1224	3.8401	2.1002	3.6205	3.5788	4.6386	5.5124	5.2133	4.2921
H8	1.1008	2.1691	3.2842	3.9577	5.1684	6.2093	1.7771		1.7728	2.5786	4.1599	3.5012	4.5619	5.0074	5.7951	7.0996	6.6406	5.9624
H9	1.1007	2.1671	3.2973	3.9725	4.7100	5.8403	1.7764	1.7728		2.5622	4.1650	3.5923	4.8941	4.1886	5.3361	6.5292	6.5256	5.6208
H10	2.2118	1.0942	2.1026	3.5381	4.4641	5.9031	3.1224	2.5786	2.5622		2.3735	3.8249	4.1679	4.3245	4.6101	6.6371	6.3166	6.1114
H11	3.5374	2.1027	1.0954	2.2116	2.9100	4.3252	3.8401	4.1599	4.1650	2.3735		3.1117	2.5251	3.2575	2.6794	5.0282	4.5050	4.8747
H12	2.8105	2.7466	2.1696	1.1013	2.1757	2.8050	2.1002	3.5012	3.5923	3.8249	3.1117		1.7664	2.5104	3.0816	3.8112	3.1684	2.6134
H13	4.0087	3.3073	2.1530	1.1044	2.1764	2.7860	3.6205	4.5619	4.8941	4.1679	2.5251	1.7664		3.0779	2.5350	3.7995	2.5965	3.1332
H14	3.9662	3.5178	2.7876	2.1724	1.1018	2.1824	3.5788	5.0074	4.1886	4.3245	3.2575	2.5104	3.0779		1.7672	2.5282	3.0981	2.5404
H15	4.8825	3.9567	2.7608	2.1795	1.1026	2.1813	4.6386	5.7951	5.3361	4.6101	2.6794	3.0816	2.5350	1.7672		2.5266	2.5395	3.0973
H16	6.1626	5.7633	4.7437	3.5374	2.1971	1.0991	5.5124	7.0996	6.5292	6.6371	5.0282	3.8112	3.7995	2.5282	2.5266		1.7800	1.7795
H17	5.8830	5.4007	4.2373	2.8402	2.1909	1.1000	5.2133	6.6406	6.5256	6.3166	4.5050	3.1684	2.5965	3.0981	2.5395	1.7800		1.7794
H18	5.1440	5.0873	4.2563	2.8359	2.1905	1.1000	4.2921	5.9624	5.6208	6.1114	4.8747	2.6134	3.1332	2.5404	3.0973	1.7795	1.7794

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.565		C1	C2	H10	114.752
C2	C1	H7	112.127		C2	C1	H8	110.848
C2	C1	H9	110.695		C2	C3	C4	127.730
C2	C3	H11	117.596		C3	C2	H10	117.683
C3	C4	C5	112.446		C3	C4	H12	110.851
C3	C4	H13	109.364		C4	C3	H11	114.654
C4	C5	C6	112.722		C4	C5	H14	108.553
C4	C5	H15	109.051		C5	C4	H12	108.839
C5	C4	H13	108.719		C5	C6	H16	111.253
C5	C6	H17	110.711		C5	C6	H18	110.680
C6	C5	H14	109.939		C6	C5	H15	109.802
H7	C1	H8	107.882		H7	C1	H9	107.827
H8	C1	H9	107.270		H12	C4	H13	106.420
H14	C5	H16	94.154		H16	C6	H17	108.079
H16	C6	H18	108.034		H17	C6	H18	107.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability