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

Vibrational Frequencies calculated at CID/6-31G*

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

Geometric Data calculated at CID/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-234.862396
Energy at 298.15K	-234.874854
HF Energy	-234.176907
Nuclear repulsion energy	230.789784

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 CID/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	3284	3033	60.80
2	A	3268	3018	7.02
3	A	3254	3005	15.36
4	A	3239	2992	39.92
5	A	3237	2990	61.58
6	A	3218	2973	12.21
7	A	3217	2971	24.23
8	A	3195	2951	6.82
9	A	3162	2920	8.28
10	A	3161	2920	30.54
11	A	3160	2918	51.74
12	A	3146	2906	18.40
13	A	1859	1717	1.09
14	A	1610	1487	6.01
15	A	1599	1477	7.14
16	A	1599	1477	3.98
17	A	1593	1472	0.57
18	A	1587	1466	2.11
19	A	1584	1463	3.96
20	A	1537	1419	6.05
21	A	1518	1403	3.33
22	A	1507	1392	2.48
23	A	1478	1365	0.90
24	A	1404	1297	0.10
25	A	1381	1276	3.38
26	A	1375	1270	1.43
27	A	1335	1233	0.09
28	A	1243	1149	0.57
29	A	1187	1096	0.96
30	A	1138	1051	1.72
31	A	1130	1043	0.88
32	A	1122	1037	1.19
33	A	1071	989	1.04
34	A	1061	980	3.91
35	A	969	895	2.76
36	A	954	881	5.41
37	A	924	854	3.96
38	A	786	726	3.44
39	A	763	705	28.97
40	A	595	550	6.74
41	A	495	458	0.75
42	A	385	356	0.01
43	A	304	281	0.03
44	A	255	236	0.00
45	A	210	194	0.01
46	A	121	112	0.22
47	A	96	88	0.00
48	A	46	43	0.07

Unscaled Zero Point Vibrational Energy (zpe) 38179.9 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 35266.8 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 CID/6-31G*

A	B	C
0.28511	0.04989	0.04600

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.479	0.942	-0.074
C2	1.985	-0.473	-0.139
C3	0.767	-0.928	0.132
C4	-0.441	-0.148	0.560
C5	-1.578	-0.237	-0.459
C6	-2.831	0.502	-0.007
H7	1.705	1.646	0.216
H8	3.298	1.030	0.641
H9	2.870	1.254	-1.043
H10	2.731	-1.198	-0.444
H11	0.600	-1.994	0.024
H12	-0.193	0.898	0.731
H13	-0.796	-0.539	1.517
H14	-1.233	0.167	-1.411
H15	-1.818	-1.287	-0.641
H16	-3.625	0.426	-0.748
H17	-3.209	0.093	0.930
H18	-2.625	1.560	0.153

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4995	2.5433	3.1806	4.2426	5.3286	1.0856	1.0904	1.0903	2.1854	3.4871	2.7915	3.9305	4.0207	4.8732	6.1627	5.8383	5.1461
C2	1.4995		1.3282	2.5456	3.5856	4.9156	2.1660	2.1416	2.1405	1.0836	2.0640	2.7169	3.2372	3.5191	3.9213	5.7145	5.3334	5.0466
C3	2.5433	1.3282		1.5005	2.5156	3.8744	2.7406	3.2393	3.2500	2.0638	1.0845	2.1485	2.1241	2.7533	2.7217	4.6799	4.1824	4.2066
C4	3.1806	2.5456	1.5005		1.5295	2.5406	2.8181	3.9204	3.9365	3.4884	2.1860	1.0885	1.0932	2.1474	2.1523	3.4896	2.8033	2.8017
C5	4.2426	3.5856	2.5156	1.5295		1.5232	3.8448	5.1563	4.7276	4.4146	2.8395	2.1502	2.1467	1.0906	1.0915	2.1710	2.1676	2.1677
C6	5.3286	4.9156	3.8744	2.5406	1.5232		4.6835	6.1851	5.8429	5.8318	4.2426	2.7674	2.7473	2.1541	2.1510	1.0888	1.0896	1.0896
H7	1.0856	2.1660	2.7406	2.8181	3.8448	4.6835		1.7593	1.7592	3.0936	3.8087	2.1046	3.5667	3.6698	4.6629	5.5522	5.2032	4.3313
H8	1.0904	2.1416	3.2393	3.9204	5.1563	6.1851	1.7593		1.7518	2.5415	4.0989	3.4944	4.4702	5.0477	5.7594	7.0861	6.5801	5.9658
H9	1.0903	2.1405	3.2500	3.9365	4.7276	5.8429	1.7592	1.7518		2.5272	4.1036	3.5578	4.8172	4.2602	5.3468	6.5541	6.4958	5.6316
H10	2.1854	1.0836	2.0638	3.4884	4.4146	5.8318	3.0936	2.5415	2.5272		2.3225	3.7845	4.0883	4.3016	4.5534	6.5668	6.2319	6.0530
H11	3.4871	2.0640	1.0845	2.1860	2.8395	4.2426	3.8087	4.0989	4.1036	2.3225		3.0811	2.5088	3.1757	2.6049	4.9298	4.4369	4.8003
H12	2.7915	2.7169	2.1485	1.0885	2.1502	2.7674	2.1046	3.4944	3.5578	3.7845	3.0811		1.7453	2.4911	3.0483	3.7664	3.1278	2.5852
H13	3.9305	3.2372	2.1241	1.0932	2.1467	2.7473	3.5667	4.4702	4.8172	4.0883	2.5088	1.7453		3.0438	2.5016	3.7506	2.5632	3.1001
H14	4.0207	3.5191	2.7533	2.1474	1.0906	2.1541	3.6698	5.0477	4.2602	4.3016	3.1757	2.4911	3.0438		1.7458	2.4963	3.0649	2.5153
H15	4.8732	3.9213	2.7217	2.1523	1.0915	2.1510	4.6629	5.7594	5.3468	4.5534	2.6049	3.0483	2.5016	1.7458		2.4925	2.5113	3.0631
H16	6.1627	5.7145	4.6799	3.4896	2.1710	1.0888	5.5522	7.0861	6.5541	6.5668	4.9298	3.7664	3.7506	2.4963	2.4925		1.7602	1.7598
H17	5.8383	5.3334	4.1824	2.8033	2.1676	1.0896	5.2032	6.5801	6.4958	6.2319	4.4369	3.1278	2.5632	3.0649	2.5113	1.7602		1.7594
H18	5.1461	5.0466	4.2066	2.8017	2.1677	1.0896	4.3313	5.9658	5.6316	6.0530	4.8003	2.5852	3.1001	2.5153	3.0631	1.7598	1.7594

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	128.067		C1	C2	H10	114.612
C2	C1	H7	112.855		C2	C1	H8	110.574
C2	C1	H9	110.485		C2	C3	C4	128.196
C2	C3	H11	117.272		C3	C2	H10	117.320
C3	C4	C5	112.248		C3	C4	H12	111.173
C3	C4	H13	108.947		C4	C3	H11	114.526
C4	C5	C6	112.666		C4	C5	H14	108.932
C4	C5	H15	109.269		C5	C4	H12	109.280
C5	C4	H13	108.732		C5	C6	H16	111.353
C5	C6	H17	111.030		C5	C6	H18	111.040
C6	C5	H14	109.891		C6	C5	H15	109.602
H7	C1	H8	107.898		H7	C1	H9	107.897
H8	C1	H9	106.900		H12	C4	H13	106.254
H14	C5	H16	93.979		H16	C6	H17	107.808
H16	C6	H18	107.768		H17	C6	H18	107.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability