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

Vibrational Frequencies calculated at MP2/TZVP

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

Geometric Data calculated at MP2/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-235.146170
Energy at 298.15K	-235.158317
HF Energy	-234.253120
Nuclear repulsion energy	231.450691

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/TZVP

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	3203	3037	49.59
2	A	3188	3022	6.58
3	A	3174	3009	13.32
4	A	3169	3003	32.24
5	A	3165	3000	47.05
6	A	3147	2983	15.87
7	A	3142	2979	13.84
8	A	3122	2959	2.27
9	A	3083	2922	49.04
10	A	3079	2919	18.30
11	A	3077	2916	24.74
12	A	3071	2911	9.75
13	A	1721	1631	2.58
14	A	1527	1448	7.65
15	A	1522	1443	7.17
16	A	1520	1441	5.27
17	A	1509	1430	0.27
18	A	1501	1422	0.38
19	A	1495	1417	5.79
20	A	1453	1377	7.56
21	A	1433	1359	2.37
22	A	1423	1349	3.39
23	A	1399	1326	0.13
24	A	1340	1270	0.09
25	A	1309	1241	2.27
26	A	1307	1239	0.58
27	A	1272	1206	0.17
28	A	1184	1122	0.21
29	A	1133	1074	1.33
30	A	1081	1025	2.19
31	A	1075	1019	0.54
32	A	1067	1012	2.84
33	A	1020	967	4.54
34	A	932	884	1.77
35	A	931	883	1.10
36	A	912	864	3.93
37	A	884	838	3.04
38	A	753	714	1.41
39	A	703	666	37.79
40	A	571	541	5.43
41	A	459	435	1.37
42	A	359	340	0.00
43	A	298	282	0.04
44	A	243	230	0.00
45	A	197	187	0.03
46	A	100	95	0.25
47	A	89	85	0.03
48	A	26	25	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36684.1 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 34772.8 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/TZVP

A	B	C
0.26617	0.05194	0.04746

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.373	1.000	-0.028
C2	1.980	-0.439	-0.171
C3	0.785	-0.982	0.098
C4	-0.441	-0.273	0.586
C5	-1.521	-0.176	-0.494
C6	-2.785	0.512	0.009
H7	1.536	1.635	0.255
H8	3.156	1.114	0.725
H9	2.775	1.378	-0.970
H10	2.758	-1.101	-0.538
H11	0.669	-2.048	-0.077
H12	-0.198	0.731	0.939
H13	-0.849	-0.816	1.445
H14	-1.113	0.370	-1.348
H15	-1.762	-1.181	-0.850
H16	-3.543	0.575	-0.773
H17	-3.213	-0.035	0.851
H18	-2.564	1.526	0.346

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4984	2.5425	3.1484	4.0943	5.1806	1.0881	1.0924	1.0919	2.1964	3.4925	2.7596	3.9807	3.7796	4.7468	5.9771	5.7488	4.9791
C2	1.4984		1.3395	2.5413	3.5257	4.8617	2.1637	2.1441	2.1387	1.0861	2.0777	2.7095	3.2792	3.4063	3.8750	5.6469	5.3081	4.9777
C3	2.5425	1.3395		1.4976	2.5134	3.8705	2.7276	3.2261	3.2667	2.0765	1.0870	2.1464	2.1242	2.7417	2.7251	4.6807	4.1775	4.1916
C4	3.1484	2.5413	1.4976		1.5307	2.5385	2.7676	3.8572	3.9358	3.4902	2.1962	1.0915	1.0949	2.1457	2.1529	3.4911	2.7956	2.7938
C5	4.0943	3.5257	2.5134	1.5307		1.5239	3.6321	5.0025	4.5939	4.3784	2.9113	2.1509	2.1491	1.0930	1.0935	2.1745	2.1659	2.1660
C6	5.1806	4.8617	3.8705	2.5385	1.5239		4.4715	6.0138	5.7117	5.7986	4.3000	2.7577	2.7517	2.1578	2.1565	1.0906	1.0915	1.0915
H7	1.0881	2.1637	2.7276	2.7676	3.6321	4.4715		1.7649	1.7617	3.1005	3.7992	2.0717	3.6210	3.3450	4.4764	5.2893	5.0699	4.1030
H8	1.0924	2.1441	3.2261	3.8572	5.0025	6.0138	1.7649		1.7568	2.5810	4.1024	3.3823	4.5035	4.8030	5.6514	6.8849	6.4733	5.7475
H9	1.0919	2.1387	3.2667	3.9358	4.5939	5.7117	1.7617	1.7568		2.5169	4.1201	3.5920	4.8765	4.0343	5.2111	6.3718	6.4170	5.5014
H10	2.1964	1.0861	2.0765	3.4902	4.3784	5.7986	3.1005	2.5810	2.5169		2.3395	3.7784	4.1261	4.2193	4.5318	6.5241	6.2230	6.0011
H11	3.4925	2.0777	1.0870	2.1962	2.9113	4.3000	3.7992	4.1024	4.1201	2.3395		3.0836	2.4780	3.2614	2.6944	5.0104	4.4710	4.8386
H12	2.7596	2.7095	2.1464	1.0915	2.1509	2.7577	2.0717	3.3823	3.5920	3.7784	3.0836		1.7528	2.4891	3.0505	3.7605	3.1126	2.5660
H13	3.9807	3.2792	2.1242	1.0949	2.1491	2.7517	3.6210	4.5035	4.8765	4.1261	2.4780	1.7528		3.0452	2.4972	3.7561	2.5600	3.1041
H14	3.7796	3.4063	2.7417	2.1457	1.0930	2.1578	3.3450	4.8030	4.0343	4.2193	3.2614	2.4891	3.0452		1.7538	2.5054	3.0676	2.5125
H15	4.7468	3.8750	2.7251	2.1529	1.0935	2.1565	4.4764	5.6514	5.2111	4.5318	2.6944	3.0505	2.4972	1.7538		2.5023	2.5130	3.0669
H16	5.9771	5.6469	4.6807	3.4911	2.1745	1.0906	5.2893	6.8849	6.3718	6.5241	5.0104	3.7605	3.7561	2.5054	2.5023		1.7653	1.7644
H17	5.7488	5.3081	4.1775	2.7956	2.1659	1.0915	5.0699	6.4733	6.4170	6.2230	4.4710	3.1126	2.5600	3.0676	2.5130	1.7653		1.7644
H18	4.9791	4.9777	4.1916	2.7938	2.1660	1.0915	4.1030	5.7475	5.5014	6.0011	4.8386	2.5660	3.1041	2.5125	3.0669	1.7644	1.7644

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.162		C1	C2	H10	115.460
C2	C1	H7	112.585		C2	C1	H8	110.727
C2	C1	H9	110.327		C2	C3	C4	127.116
C2	C3	H11	117.422		C3	C2	H10	117.377
C3	C4	C5	112.185		C3	C4	H12	111.023
C3	C4	H13	109.050		C4	C3	H11	115.443
C4	C5	C6	112.414		C4	C5	H14	108.591
C4	C5	H15	109.120		C5	C4	H12	109.081
C5	C4	H13	108.743		C5	C6	H16	111.475
C5	C6	H17	110.734		C5	C6	H18	110.734
C6	C5	H14	109.999		C6	C5	H15	109.871
H7	C1	H8	108.075		H7	C1	H9	107.829
H8	C1	H9	107.091		H12	C4	H13	106.579
H14	C5	H16	94.276		H16	C6	H17	107.999
H16	C6	H18	107.917		H17	C6	H18	107.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability