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

Vibrational Frequencies calculated at CISD/6-311G*

Rotational Constants (cm^-1) from geometry optimized at CISD/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-234.936575
Energy at 298.15K	-234.949005
HF Energy	-234.218539
Nuclear repulsion energy	230.915632

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 CISD/6-311G*

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	3262	3018	65.06
2	A	3243	3000	11.07
3	A	3231	2990	18.65
4	A	3211	2971	51.08
5	A	3210	2970	76.42
6	A	3196	2957	2.34
7	A	3191	2953	26.95
8	A	3171	2934	6.76
9	A	3140	2905	10.93
10	A	3139	2905	41.81
11	A	3136	2901	56.98
12	A	3129	2895	12.09
13	A	1834	1697	1.61
14	A	1594	1475	10.69
15	A	1583	1465	5.09
16	A	1583	1464	8.36
17	A	1576	1458	0.59
18	A	1571	1454	3.93
19	A	1569	1452	5.43
20	A	1522	1408	7.03
21	A	1502	1390	4.85
22	A	1491	1379	2.26
23	A	1464	1355	0.97
24	A	1400	1296	0.04
25	A	1368	1266	2.11
26	A	1363	1262	0.85
27	A	1325	1226	0.07
28	A	1232	1140	0.35
29	A	1176	1088	1.21
30	A	1125	1041	2.77
31	A	1120	1036	0.96
32	A	1113	1030	1.32
33	A	1058	979	1.59
34	A	1051	972	3.53
35	A	960	888	3.31
36	A	945	874	5.82
37	A	915	846	4.48
38	A	776	718	5.04
39	A	755	699	35.36
40	A	591	547	6.60
41	A	495	458	1.01
42	A	382	354	0.00
43	A	301	278	0.03
44	A	252	233	0.01
45	A	210	194	0.01
46	A	115	106	0.22
47	A	94	87	0.00
48	A	43	40	0.08

Unscaled Zero Point Vibrational Energy (zpe) 37854.0 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 35026.3 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 CISD/6-311G*

A	B	C
0.28043	0.05028	0.04630

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

Geometric Data calculated at CISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.457	0.956	-0.061
C2	1.983	-0.465	-0.149
C3	0.773	-0.941	0.122
C4	-0.443	-0.183	0.571
C5	-1.562	-0.212	-0.473
C6	-2.823	0.500	-0.001
H7	1.676	1.646	0.237
H8	3.272	1.044	0.656
H9	2.846	1.288	-1.023
H10	2.734	-1.175	-0.472
H11	0.621	-2.007	-0.007
H12	-0.198	0.849	0.808
H13	-0.814	-0.629	1.496
H14	-1.198	0.246	-1.393
H15	-1.797	-1.248	-0.720
H16	-3.603	0.471	-0.759
H17	-3.221	0.039	0.901
H18	-2.623	1.546	0.225

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5006	2.5441	3.1796	4.2057	5.3006	1.0845	1.0893	1.0892	2.1885	3.4868	2.7954	3.9543	3.9551	4.8364	6.1199	5.8321	5.1223
C2	1.5006		1.3285	2.5459	3.5684	4.9043	2.1679	2.1419	2.1402	1.0834	2.0627	2.7195	3.2485	3.4889	3.9020	5.6966	5.3327	5.0394
C3	2.5441	1.3285		1.5014	2.5171	3.8762	2.7433	3.2368	3.2525	2.0624	1.0843	2.1491	2.1220	2.7547	2.7212	4.6818	4.1856	4.2106
C4	3.1796	2.5459	1.5014		1.5300	2.5416	2.8193	3.9140	3.9399	3.4877	2.1891	1.0875	1.0922	2.1468	2.1521	3.4903	2.8065	2.8040
C5	4.2057	3.5684	2.5171	1.5300		1.5234	3.7997	5.1209	4.6887	4.4023	2.8641	2.1512	2.1473	1.0899	1.0907	2.1715	2.1687	2.1689
C6	5.3006	4.9043	3.8762	2.5416	1.5234		4.6487	6.1553	5.8145	5.8233	4.2602	2.7698	2.7491	2.1543	2.1509	1.0878	1.0888	1.0888
H7	1.0845	2.1679	2.7433	2.8193	3.7997	4.6487		1.7575	1.7567	3.0961	3.8107	2.1143	3.6000	3.5884	4.6207	5.4991	5.1966	4.2996
H8	1.0893	2.1419	3.2368	3.9140	5.1209	6.1553	1.7575		1.7492	2.5476	4.0967	3.4788	4.4946	4.9824	5.7311	7.0433	6.5757	5.9324
H9	1.0892	2.1402	3.2525	3.9399	4.6887	5.8145	1.7567	1.7492		2.5264	4.1038	3.5790	4.8389	4.1932	5.2991	6.5065	6.4866	5.6157
H10	2.1885	1.0834	2.0624	3.4877	4.4023	5.8233	3.0961	2.5476	2.5264		2.3180	3.7856	4.0935	4.2813	4.5380	6.5536	6.2307	6.0487
H11	3.4868	2.0627	1.0843	2.1891	2.8641	4.2602	3.8107	4.0967	4.1038	2.3180		3.0811	2.4933	3.2101	2.6323	4.9545	4.4464	4.8168
H12	2.7954	2.7195	2.1491	1.0875	2.1512	2.7698	2.1143	3.4788	3.5790	3.7856	3.0811		1.7432	2.4917	3.0480	3.7680	3.1319	2.5900
H13	3.9543	3.2485	2.1220	1.0922	2.1473	2.7491	3.6000	4.4946	4.8389	4.0935	2.4933	1.7432		3.0429	2.5023	3.7522	2.5686	3.1019
H14	3.9551	3.4889	2.7547	2.1468	1.0899	2.1543	3.5884	4.9824	4.1932	4.2813	3.2101	2.4917	3.0429		1.7441	2.4970	3.0652	2.5174
H15	4.8364	3.9020	2.7212	2.1521	1.0907	2.1509	4.6207	5.7311	5.2991	4.5380	2.6323	3.0480	2.5023	1.7441		2.4936	2.5123	3.0632
H16	6.1199	5.6966	4.6818	3.4903	2.1715	1.0878	5.4991	7.0433	6.5065	6.5536	4.9545	3.7680	3.7522	2.4970	2.4936		1.7574	1.7569
H17	5.8321	5.3327	4.1856	2.8065	2.1687	1.0888	5.1966	6.5757	6.4866	6.2307	4.4464	3.1319	2.5686	3.0652	2.5123	1.7574		1.7572
H18	5.1223	5.0394	4.2106	2.8040	2.1689	1.0888	4.2996	5.9324	5.6157	6.0487	4.8168	2.5900	3.1019	2.5174	3.0632	1.7569	1.7572

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	128.017		C1	C2	H10	114.805
C2	C1	H7	113.004		C2	C1	H8	110.580
C2	C1	H9	110.454		C2	C3	C4	128.118
C2	C3	H11	117.145		C3	C2	H10	117.178
C3	C4	C5	112.262		C3	C4	H12	111.208
C3	C4	H13	108.776		C4	C3	H11	114.729
C4	C5	C6	112.690		C4	C5	H14	108.897
C4	C5	H15	109.263		C5	C4	H12	109.376
C5	C4	H13	108.802		C5	C6	H16	111.430
C5	C6	H17	111.150		C5	C6	H18	111.161
C6	C5	H14	109.934		C6	C5	H15	109.622
H7	C1	H8	107.896		H7	C1	H9	107.836
H8	C1	H9	106.827		H12	C4	H13	106.206
H14	C5	H16	94.021		H16	C6	H17	107.680
H16	C6	H18	107.640		H17	C6	H18	107.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability