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

Vibrational Frequencies calculated at MP2/cc-pVTZ

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

Geometric Data calculated at MP2/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-235.294475
Energy at 298.15K	-235.306728
HF Energy	-234.260050
Nuclear repulsion energy	231.756458

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/cc-pVTZ

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	3195	3034	40.35
2	A	3178	3018	6.78
3	A	3165	3005	8.38
4	A	3161	3001	27.10
5	A	3155	2996	39.49
6	A	3136	2978	13.09
7	A	3131	2973	14.86
8	A	3111	2954	1.87
9	A	3074	2919	45.50
10	A	3070	2915	18.22
11	A	3069	2914	17.66
12	A	3062	2907	9.65
13	A	1719	1632	2.31
14	A	1521	1445	6.86
15	A	1515	1439	7.49
16	A	1512	1435	5.10
17	A	1503	1427	0.17
18	A	1499	1423	5.61
19	A	1491	1416	0.60
20	A	1442	1369	8.33
21	A	1413	1342	2.65
22	A	1405	1334	3.25
23	A	1374	1305	0.30
24	A	1332	1264	0.04
25	A	1296	1230	0.43
26	A	1294	1229	1.71
27	A	1258	1195	0.14
28	A	1177	1118	0.33
29	A	1124	1068	1.49
30	A	1079	1025	1.85
31	A	1066	1013	1.07
32	A	1065	1011	1.49
33	A	1018	967	5.21
34	A	1004	953	0.28
35	A	930	883	3.27
36	A	907	861	5.49
37	A	876	831	2.90
38	A	752	714	1.51
39	A	728	691	32.90
40	A	566	537	6.02
41	A	480	456	1.02
42	A	364	345	0.00
43	A	296	281	0.06
44	A	245	232	0.00
45	A	202	191	0.02
46	A	123	117	0.27
47	A	92	87	0.01
48	A	34	33	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36603.8 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 34755.3 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/cc-pVTZ

A	B	C
0.26704	0.05211	0.04767

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.367	0.998	-0.024
C2	1.977	-0.439	-0.174
C3	0.783	-0.982	0.098
C4	-0.441	-0.274	0.589
C5	-1.509	-0.158	-0.501
C6	-2.784	0.500	0.010
H7	1.544	1.618	0.321
H8	3.190	1.102	0.685
H9	2.716	1.400	-0.975
H10	2.750	-1.102	-0.546
H11	0.668	-2.046	-0.083
H12	-0.197	0.721	0.959
H13	-0.863	-0.826	1.433
H14	-1.098	0.415	-1.335
H15	-1.733	-1.153	-0.890
H16	-3.535	0.583	-0.774
H17	-3.216	-0.078	0.828
H18	-2.579	1.502	0.386

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4965	2.5386	3.1424	4.0726	5.1750	1.0866	1.0907	1.0905	2.1972	3.4862	2.7596	3.9849	3.7506	4.7101	5.9635	5.7488	4.9884
C2	1.4965		1.3396	2.5402	3.5123	4.8557	2.1600	2.1417	2.1380	1.0844	2.0743	2.7122	3.2859	3.3956	3.8448	5.6373	5.3006	4.9835
C3	2.5386	1.3396		1.4961	2.5085	3.8633	2.7189	3.2379	3.2504	2.0737	1.0853	2.1456	2.1247	2.7466	2.7084	4.6746	4.1641	4.1901
C4	3.1424	2.5402	1.4961		1.5304	2.5345	2.7557	3.8841	3.9002	3.4863	2.1955	1.0902	1.0934	2.1461	2.1514	3.4876	2.7924	2.7873
C5	4.0726	3.5123	2.5085	1.5304		1.5227	3.6266	5.0074	4.5277	4.3631	2.9124	2.1511	2.1455	1.0915	1.0920	2.1739	2.1645	2.1645
C6	5.1750	4.8557	3.8633	2.5345	1.5227		4.4812	6.0420	5.6593	5.7881	4.2902	2.7646	2.7329	2.1583	2.1555	1.0888	1.0899	1.0900
H7	1.0866	2.1600	2.7189	2.7557	3.6266	4.4812		1.7625	1.7604	3.0993	3.7894	2.0600	3.6065	3.3426	4.4594	5.2977	5.0786	4.1254
H8	1.0907	2.1417	3.2379	3.8841	5.0074	6.0420	1.7625		1.7516	2.5626	4.1065	3.4192	4.5505	4.7895	5.6393	6.9005	6.5151	5.7904
H9	1.0905	2.1380	3.2504	3.9002	4.5277	5.6593	1.7604	1.7516		2.5391	4.1069	3.5617	4.8541	3.9556	5.1300	6.3068	6.3732	5.4676
H10	2.1972	1.0844	2.0737	3.4863	4.3631	5.7881	3.0993	2.5626	2.5391		2.3326	3.7783	4.1290	4.2111	4.4967	6.5109	6.2073	6.0041
H11	3.4862	2.0743	1.0853	2.1955	2.9124	4.2902	3.7894	4.1065	4.1069	2.3326		3.0813	2.4763	3.2775	2.6859	5.0053	4.4486	4.8326
H12	2.7596	2.7122	2.1456	1.0902	2.1511	2.7646	2.0600	3.4192	3.5617	3.7783	3.0813		1.7499	2.4840	3.0486	3.7636	3.1258	2.5717
H13	3.9849	3.2859	2.1247	1.0934	2.1455	2.7329	3.6065	4.5505	4.8541	4.1290	2.4763	1.7499		3.0419	2.5018	3.7403	2.5417	3.0757
H14	3.7506	3.3956	2.7466	2.1461	1.0915	2.1583	3.3426	4.7895	3.9556	4.2111	3.2775	2.4840	3.0419		1.7486	2.5059	3.0665	2.5170
H15	4.7101	3.8448	2.7084	2.1514	1.0920	2.1555	4.4594	5.6393	5.1300	4.4967	2.6859	3.0486	2.5018	1.7486		2.5047	2.5113	3.0648
H16	5.9635	5.6373	4.6746	3.4876	2.1739	1.0888	5.2977	6.9005	6.3068	6.5109	5.0053	3.7636	3.7403	2.5059	2.5047		1.7616	1.7613
H17	5.7488	5.3006	4.1641	2.7924	2.1645	1.0899	5.0786	6.5151	6.3732	6.2073	4.4486	3.1258	2.5417	3.0665	2.5113	1.7616		1.7598
H18	4.9884	4.9835	4.1901	2.7873	2.1645	1.0900	4.1254	5.7904	5.4676	6.0041	4.8326	2.5717	3.0757	2.5170	3.0648	1.7613	1.7598

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	126.955		C1	C2	H10	115.800
C2	C1	H7	112.517		C2	C1	H8	110.769
C2	C1	H9	110.490		C2	C3	C4	127.127
C2	C3	H11	117.229		C3	C2	H10	117.245
C3	C4	C5	111.953		C3	C4	H12	111.145
C3	C4	H13	109.280		C4	C3	H11	115.610
C4	C5	C6	112.231		C4	C5	H14	108.726
C4	C5	H15	109.104		C5	C4	H12	109.193
C5	C4	H13	108.563		C5	C6	H16	111.624
C5	C6	H17	110.803		C5	C6	H18	110.798
C6	C5	H14	110.215		C6	C5	H15	109.964
H7	C1	H8	108.094		H7	C1	H9	107.916
H8	C1	H9	106.837		H12	C4	H13	106.528
H14	C5	H16	94.378		H16	C6	H17	107.911
H16	C6	H18	107.879		H17	C6	H18	107.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability