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

Vibrational Frequencies calculated at CCD/TZVP

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

Geometric Data calculated at CCD/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-235.211826
Energy at 298.15K	-235.223998
HF Energy	-234.253460
Nuclear repulsion energy	230.546616

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 CCD/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	3193	3027	53.76
2	A	3172	3007	11.66
3	A	3163	2999	12.94
4	A	3144	2981	39.94
5	A	3141	2977	69.42
6	A	3126	2964	5.46
7	A	3124	2961	21.26
8	A	3102	2941	5.35
9	A	3068	2909	41.91
10	A	3068	2908	20.58
11	A	3064	2904	34.76
12	A	3057	2898	11.46
13	A	1762	1670	2.34
14	A	1535	1455	6.90
15	A	1528	1449	4.35
16	A	1527	1448	5.93
17	A	1518	1439	0.10
18	A	1512	1433	0.55
19	A	1503	1425	4.42
20	A	1470	1394	6.58
21	A	1450	1374	2.31
22	A	1442	1367	2.01
23	A	1420	1346	0.39
24	A	1349	1279	0.06
25	A	1326	1257	3.69
26	A	1318	1249	0.59
27	A	1282	1215	0.14
28	A	1193	1131	0.15
29	A	1140	1081	0.90
30	A	1084	1027	3.02
31	A	1082	1026	0.45
32	A	1078	1022	2.41
33	A	1020	967	3.42
34	A	960	910	0.15
35	A	932	883	2.32
36	A	917	869	3.23
37	A	889	842	3.18
38	A	755	716	1.66
39	A	710	673	33.29
40	A	573	543	4.73
41	A	463	439	0.94
42	A	364	345	0.00
43	A	294	278	0.03
44	A	239	227	0.00
45	A	199	189	0.02
46	A	93	88	0.25
47	A	89	84	0.01
48	A	32	30	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36733.4 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 34823.2 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 CCD/TZVP

A	B	C
0.27598	0.05046	0.04634

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

Geometric Data calculated at CCD/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.443	0.968	-0.061
C2	1.989	-0.462	-0.151
C3	0.777	-0.951	0.122
C4	-0.440	-0.191	0.571
C5	-1.566	-0.228	-0.469
C6	-2.817	0.514	-0.004
H7	1.635	1.650	0.199
H8	3.230	1.074	0.691
H9	2.863	1.294	-1.016
H10	2.750	-1.165	-0.478
H11	0.626	-2.020	-0.008
H12	-0.193	0.849	0.793
H13	-0.809	-0.630	1.505
H14	-1.198	0.212	-1.401
H15	-1.815	-1.270	-0.692
H16	-3.605	0.476	-0.758
H17	-3.209	0.074	0.917
H18	-2.593	1.564	0.197

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5036	2.5484	3.1712	4.2032	5.2796	1.0888	1.0934	1.0930	2.1952	3.4977	2.7733	3.9473	3.9529	4.8517	6.1077	5.8054	5.0778
C2	1.5036		1.3350	2.5483	3.5760	4.9054	2.1703	2.1473	2.1439	1.0864	2.0744	2.7145	3.2551	3.4887	3.9258	5.7039	5.3332	5.0219
C3	2.5484	1.3350		1.5035	2.5213	3.8822	2.7406	3.2321	3.2691	2.0732	1.0874	2.1519	2.1285	2.7511	2.7348	4.6912	4.1914	4.2057
C4	3.1712	2.5483	1.5035		1.5327	2.5443	2.7993	3.8842	3.9542	3.4964	2.1953	1.0917	1.0961	2.1503	2.1562	3.4965	2.8029	2.8028
C5	4.2032	3.5760	2.5213	1.5327		1.5269	3.7709	5.1029	4.7149	4.4158	2.8685	2.1534	2.1521	1.0939	1.0945	2.1767	2.1706	2.1706
C6	5.2796	4.9054	3.8822	2.5443	1.5269		4.5991	6.1122	5.8219	5.8332	4.2747	2.7625	2.7598	2.1592	2.1584	1.0917	1.0929	1.0929
H7	1.0888	2.1703	2.7406	2.7993	3.7709	4.5991		1.7656	1.7640	3.1028	3.8123	2.0825	3.5888	3.5575	4.6073	5.4545	5.1447	4.2292
H8	1.0934	2.1473	3.2321	3.8842	5.1029	6.1122	1.7656		1.7592	2.5713	4.1042	3.4319	4.4589	4.9726	5.7325	7.0123	6.5205	5.8647
H9	1.0930	2.1439	3.2691	3.9542	4.7149	5.8219	1.7640	1.7592		2.5195	4.1232	3.5791	4.8519	4.2206	5.3446	6.5246	6.4882	5.5961
H10	2.1952	1.0864	2.0732	3.4964	4.4158	5.8332	3.1028	2.5713	2.5195		2.3367	3.7855	4.1087	4.2816	4.5708	6.5690	6.2439	6.0374
H11	3.4977	2.0744	1.0874	2.1953	2.8685	4.2747	3.8123	4.1042	4.1232	2.3367		3.0895	2.5064	3.2013	2.6437	4.9695	4.4665	4.8224
H12	2.7733	2.7145	2.1519	1.0917	2.1534	2.7625	2.0825	3.4319	3.5791	3.7855	3.0895		1.7533	2.4958	3.0540	3.7665	3.1168	2.5747
H13	3.9473	3.2551	2.1285	1.0961	2.1521	2.7598	3.5888	4.4589	4.8519	4.1087	2.5064	1.7533		3.0503	2.4998	3.7636	2.5698	3.1164
H14	3.9529	3.4887	2.7511	2.1503	1.0939	2.1592	3.5575	4.9726	4.2206	4.2816	3.2013	2.4958	3.0503		1.7547	2.5049	3.0712	2.5154
H15	4.8517	3.9258	2.7348	2.1562	1.0945	2.1584	4.6073	5.7325	5.3446	4.5708	2.6437	3.0540	2.4998	1.7547		2.5016	2.5173	3.0708
H16	6.1077	5.7039	4.6912	3.4965	2.1767	1.0917	5.4545	7.0123	6.5246	6.5690	4.9695	3.7665	3.7636	2.5049	2.5016		1.7672	1.7661
H17	5.8054	5.3332	4.1914	2.8029	2.1706	1.0929	5.1447	6.5205	6.4882	6.2439	4.4665	3.1168	2.5698	3.0712	2.5173	1.7672		1.7663
H18	5.0778	5.0219	4.2057	2.8028	2.1706	1.0929	4.2292	5.8647	5.5961	6.0374	4.8224	2.5747	3.1164	2.5154	3.0708	1.7661	1.7663

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.629		C1	C2	H10	114.948
C2	C1	H7	112.709		C2	C1	H8	110.556
C2	C1	H9	110.313		C2	C3	C4	127.637
C2	C3	H11	117.458		C3	C2	H10	117.422
C3	C4	C5	112.280		C3	C4	H12	111.035
C3	C4	H13	108.920		C4	C3	H11	114.894
C4	C5	C6	112.522		C4	C5	H14	108.752
C4	C5	H15	109.179		C5	C4	H12	109.118
C5	C4	H13	108.769		C5	C6	H16	111.367
C5	C6	H17	110.815		C5	C6	H18	110.815
C6	C5	H14	109.845		C6	C5	H15	109.749
H7	C1	H8	108.014		H7	C1	H9	107.896
H8	C1	H9	107.148		H12	C4	H13	106.529
H14	C5	H16	94.098		H16	C6	H17	107.988
H16	C6	H18	107.890		H17	C6	H18	107.824

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability