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

Vibrational Frequencies calculated at CBS-Q

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

Geometric Data calculated at CBS-Q

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-235.326106
Energy at 298.15K	-235.339227
HF Energy	-234.174403
Nuclear repulsion energy	230.066030

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 CBS-Q

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	3318	3318	70.50
2	A	3291	3291	21.67
3	A	3285	3285	20.43
4	A	3253	3253	98.13
5	A	3251	3251	61.29
6	A	3240	3240	2.78
7	A	3228	3228	37.91
8	A	3212	3212	9.94
9	A	3184	3184	11.62
10	A	3181	3181	40.82
11	A	3180	3180	72.72
12	A	3170	3170	22.28
13	A	1901	1901	1.22
14	A	1646	1646	3.77
15	A	1635	1635	5.53
16	A	1634	1634	2.84
17	A	1628	1628	0.49
18	A	1623	1623	3.27
19	A	1621	1621	1.79
20	A	1573	1573	3.65
21	A	1554	1554	2.02
22	A	1542	1542	2.91
23	A	1513	1513	2.14
24	A	1442	1442	0.16
25	A	1417	1417	8.37
26	A	1403	1403	1.38
27	A	1365	1365	0.04
28	A	1271	1271	0.23
29	A	1208	1208	0.83
30	A	1170	1170	2.22
31	A	1150	1150	0.91
32	A	1124	1124	1.77
33	A	1114	1114	0.92
34	A	1064	1064	3.88
35	A	973	973	2.33
36	A	964	964	5.42
37	A	937	937	3.94
38	A	801	801	4.25
39	A	782	782	24.61
40	A	606	606	6.46
41	A	507	507	0.70
42	A	392	392	0.00
43	A	306	306	0.03
44	A	259	259	0.00
45	A	216	216	0.01
46	A	135	135	0.18
47	A	98	98	0.01
48	A	53	53	0.06

Unscaled Zero Point Vibrational Energy (zpe) 38707.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38707.1 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 CBS-Q

A	B	C
0.27161	0.05040	0.04631

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.505	0.939	-0.078
C2	1.992	-0.477	-0.135
C3	0.773	-0.923	0.132
C4	-0.444	-0.140	0.558
C5	-1.592	-0.239	-0.459
C6	-2.852	0.501	-0.006
H7	1.744	1.657	0.205
H8	3.324	1.020	0.637
H9	2.903	1.238	-1.047
H10	2.731	-1.209	-0.433
H11	0.605	-1.988	0.028
H12	-0.200	0.905	0.725
H13	-0.792	-0.530	1.517
H14	-1.254	0.160	-1.415
H15	-1.830	-1.289	-0.633
H16	-3.647	0.416	-0.745
H17	-3.229	0.099	0.934
H18	-2.654	1.561	0.146

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5070	2.5516	3.2042	4.2800	5.3758	1.0847	1.0900	1.0899	2.1880	3.4909	2.8220	3.9461	4.0660	4.9059	6.2101	5.8833	5.2013
C2	1.5070		1.3249	2.5547	3.6061	4.9434	2.1754	2.1473	2.1461	1.0820	2.0572	2.7302	3.2373	3.5474	3.9390	5.7413	5.3601	5.0808
C3	2.5516	1.3249		1.5085	2.5318	3.8975	2.7578	3.2460	3.2557	2.0579	1.0827	2.1546	2.1266	2.7710	2.7381	4.7008	4.2077	4.2327
C4	3.2042	2.5547	1.5085		1.5367	2.5552	2.8533	3.9431	3.9599	3.4936	2.1894	1.0868	1.0920	2.1544	2.1587	3.5021	2.8205	2.8193
C5	4.2800	3.6061	2.5318	1.5367		1.5302	3.8939	5.1913	4.7678	4.4304	2.8494	2.1562	2.1516	1.0896	1.0905	2.1757	2.1758	2.1760
C6	5.3758	4.9434	3.8975	2.5552	1.5302		4.7438	6.2310	5.8950	5.8548	4.2597	2.7808	2.7618	2.1577	2.1544	1.0885	1.0893	1.0893
H7	1.0847	2.1754	2.7578	2.8533	3.8939	4.7438		1.7578	1.7576	3.0976	3.8227	2.1477	3.5962	3.7228	4.7070	5.6125	5.2620	4.3988
H8	1.0900	2.1473	3.2460	3.9431	5.1913	6.2310	1.7578		1.7503	2.5421	4.0999	3.5266	4.4848	5.0907	5.7887	7.1318	6.6240	6.0221
H9	1.0899	2.1461	3.2557	3.9599	4.7678	5.8950	1.7576	1.7503		2.5285	4.1042	3.5890	4.8327	4.3110	5.3816	6.6080	6.5442	5.6926
H10	2.1880	1.0820	2.0579	3.4936	4.4304	5.8548	3.0976	2.5421	2.5285		2.3111	3.7949	4.0836	4.3270	4.5666	6.5889	6.2532	6.0831
H11	3.4909	2.0572	1.0827	2.1894	2.8494	4.2597	3.8227	4.0999	4.1042	2.3111		3.0827	2.5088	3.1859	2.6181	4.9446	4.4578	4.8193
H12	2.8220	2.7302	2.1546	1.0868	2.1562	2.7808	2.1477	3.5266	3.5890	3.7949	3.0827		1.7428	2.5001	3.0525	3.7791	3.1418	2.6052
H13	3.9461	3.2373	2.1266	1.0920	2.1516	2.7618	3.5962	4.4848	4.8327	4.0836	2.5088	1.7428		3.0478	2.5057	3.7633	2.5838	3.1176
H14	4.0660	3.5474	2.7710	2.1544	1.0896	2.1577	3.7228	5.0907	4.3110	4.3270	3.1859	2.5001	3.0478		1.7439	2.4975	3.0692	2.5218
H15	4.9059	3.9390	2.7381	2.1587	1.0905	2.1544	4.7070	5.7887	5.3816	4.5666	2.6181	3.0525	2.5057	1.7439		2.4937	2.5172	3.0672
H16	6.2101	5.7413	4.7008	3.5021	2.1757	1.0885	5.6125	7.1318	6.6080	6.5889	4.9446	3.7791	3.7633	2.4975	2.4937		1.7587	1.7582
H17	5.8833	5.3601	4.2077	2.8205	2.1758	1.0893	5.2620	6.6240	6.5442	6.2532	4.4578	3.1418	2.5838	3.0692	2.5172	1.7587		1.7581
H18	5.2013	5.0808	4.2327	2.8193	2.1760	1.0893	4.3988	6.0221	5.6926	6.0831	4.8193	2.6052	3.1176	2.5218	3.0672	1.7582	1.7581

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	128.474		C1	C2	H10	114.365
C2	C1	H7	113.133		C2	C1	H8	110.518
C2	C1	H9	110.430		C2	C3	C4	128.628
C2	C3	H11	117.047		C3	C2	H10	117.160
C3	C4	C5	112.482		C3	C4	H12	111.192
C3	C4	H13	108.662		C4	C3	H11	114.322
C4	C5	C6	112.842		C4	C5	H14	109.040
C4	C5	H15	109.326		C5	C4	H12	109.351
C5	C4	H13	108.690		C5	C6	H16	111.246
C5	C6	H17	111.207		C5	C6	H18	111.218
C6	C5	H14	109.744		C6	C5	H15	109.432
H7	C1	H8	107.851		H7	C1	H9	107.843
H8	C1	H9	106.816		H12	C4	H13	106.239
H14	C5	H16	93.824		H16	C6	H17	107.713
H16	C6	H18	107.672		H17	C6	H18	107.605

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability