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

Vibrational Frequencies calculated at QCISD/3-21G

Rotational Constants (cm^-1) from geometry optimized at QCISD/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-233.500127
Energy at 298.15K	-233.512357
HF Energy	-232.878700
Nuclear repulsion energy	228.259631

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 QCISD/3-21G

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	3125	3029	56.39
2	A	3108	3012	4.80
3	A	3094	2999	38.10
4	A	3087	2992	32.38
5	A	3085	2990	33.73
6	A	3071	2976	1.79
7	A	3064	2970	22.15
8	A	3053	2959	2.49
9	A	3025	2932	26.83
10	A	3021	2928	13.34
11	A	3019	2926	28.84
12	A	3014	2921	10.62
13	A	1705	1653	0.14
14	A	1583	1534	6.99
15	A	1578	1529	6.66
16	A	1577	1528	4.39
17	A	1570	1522	3.80
18	A	1568	1519	1.51
19	A	1558	1510	0.55
20	A	1475	1430	3.96
21	A	1473	1428	3.48
22	A	1471	1426	5.87
23	A	1408	1365	0.69
24	A	1371	1329	0.03
25	A	1348	1307	0.42
26	A	1336	1295	0.80
27	A	1306	1265	0.18
28	A	1199	1162	1.35
29	A	1136	1101	2.75
30	A	1113	1079	0.40
31	A	1097	1063	0.82
32	A	1025	993	1.91
33	A	1007	976	0.37
34	A	981	950	3.49
35	A	922	893	0.79
36	A	898	870	9.63
37	A	866	839	3.03
38	A	761	738	2.36
39	A	726	703	32.97
40	A	582	564	6.55
41	A	475	460	0.98
42	A	368	357	0.02
43	A	301	291	0.04
44	A	243	235	0.00
45	A	201	195	0.01
46	A	105	102	0.22
47	A	93	90	0.00
48	A	33	32	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36610.7 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 35483.1 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 QCISD/3-21G

A	B	C
0.26116	0.05020	0.04600

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.423	1.006	-0.034
C2	2.002	-0.456	-0.176
C3	0.798	-0.988	0.108
C4	-0.446	-0.253	0.604
C5	-1.544	-0.184	-0.503
C6	-2.837	0.514	0.005
H7	1.606	1.631	0.347
H8	3.277	1.094	0.656
H9	2.738	1.409	-1.010
H10	2.787	-1.120	-0.549
H11	0.652	-2.060	-0.059
H12	-0.198	0.769	0.926
H13	-0.858	-0.782	1.479
H14	-1.136	0.362	-1.368
H15	-1.779	-1.206	-0.841
H16	-3.599	0.557	-0.787
H17	-3.256	-0.036	0.861
H18	-2.614	1.541	0.330

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5283	2.5765	3.1974	4.1681	5.2835	1.0972	1.1012	1.1013	2.2179	3.5410	2.8015	4.0319	3.8554	4.8169	6.0853	5.8434	5.0787
C2	1.5283		1.3469	2.5771	3.5714	4.9389	2.1875	2.1724	2.1715	1.0938	2.0999	2.7487	3.3208	3.4555	3.9118	5.7245	5.3763	5.0552
C3	2.5765	1.3469		1.5270	2.5498	3.9340	2.7505	3.2832	3.2802	2.0994	1.0946	2.1785	2.1599	2.7821	2.7545	4.7451	4.2317	4.2525
C4	3.1974	2.5771	1.5270		1.5610	2.5818	2.7966	3.9588	3.9376	3.5402	2.2151	1.0997	1.1031	2.1781	2.1848	3.5403	2.8307	2.8277
C5	4.1681	3.5714	2.5498	1.5610		1.5549	3.7328	5.1199	4.5968	4.4313	2.9218	2.1822	2.1820	1.1007	1.1016	2.2029	2.1946	2.1944
C6	5.2835	4.9389	3.9340	2.5818	1.5549		4.5937	6.1757	5.7375	5.8831	4.3356	2.8070	2.7878	2.1910	2.1888	1.0997	1.1004	1.1004
H7	1.0972	2.1875	2.7505	2.7966	3.7328	4.5937		1.7820	1.7814	3.1250	3.8331	2.0808	3.6294	3.4741	4.5730	5.4335	5.1653	4.2207
H8	1.1012	2.1724	3.2832	3.9588	5.1199	6.1757	1.7820		1.7784	2.5678	4.1649	3.5001	4.6144	4.9099	5.7524	7.0456	6.6332	5.9167
H9	1.1013	2.1715	3.2802	3.9376	4.5968	5.7375	1.7814	1.7784		2.5713	4.1584	3.5747	4.8920	4.0298	5.2225	6.3980	6.4440	5.5193
H10	2.2179	1.0938	2.0994	3.5402	4.4313	5.8831	3.1250	2.5678	2.5713		2.3842	3.8281	4.1853	4.2735	4.5766	6.6069	6.2999	6.0852
H11	3.5410	2.0999	1.0946	2.2151	2.9218	4.3356	3.8331	4.1649	4.1584	2.3842		3.1130	2.5051	3.2829	2.6926	5.0444	4.4958	4.8766
H12	2.8015	2.7487	2.1785	1.0997	2.1822	2.8070	2.0808	3.5001	3.5747	3.8281	3.1130		1.7743	2.5117	3.0856	3.8139	3.1633	2.6057
H13	4.0319	3.3208	2.1599	1.1031	2.1820	2.7878	3.6294	4.6144	4.8920	4.1853	2.5051	1.7743		3.0816	2.5323	3.8007	2.5869	3.1310
H14	3.8554	3.4555	2.7821	2.1781	1.1007	2.1910	3.4741	4.9099	4.0298	4.2735	3.2829	2.5117	3.0816		1.7747	2.5374	3.1018	2.5411
H15	4.8169	3.9118	2.7545	2.1848	1.1016	2.1888	4.5730	5.7524	5.2225	4.5766	2.6926	3.0856	2.5323	1.7747		2.5342	2.5390	3.1004
H16	6.0853	5.7245	4.7451	3.5403	2.2029	1.0997	5.4335	7.0456	6.3980	6.6069	5.0444	3.8139	3.8007	2.5374	2.5342		1.7850	1.7847
H17	5.8434	5.3763	4.2317	2.8307	2.1946	1.1004	5.1653	6.6332	6.4440	6.2999	4.4958	3.1633	2.5869	3.1018	2.5390	1.7850		1.7837
H18	5.0787	5.0552	4.2525	2.8277	2.1944	1.1004	4.2207	5.9167	5.5193	6.0852	4.8766	2.6057	3.1310	2.5411	3.1004	1.7847	1.7837

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.187		C1	C2	H10	114.508
C2	C1	H7	111.805		C2	C1	H8	110.359
C2	C1	H9	110.286		C2	C3	C4	127.357
C2	C3	H11	118.284		C3	C2	H10	118.305
C3	C4	C5	111.319		C3	C4	H12	111.023
C3	C4	H13	109.353		C4	C3	H11	114.324
C4	C5	C6	111.908		C4	C5	H14	108.593
C4	C5	H15	109.055		C5	C4	H12	108.972
C5	C4	H13	108.753		C5	C6	H16	110.999
C5	C6	H17	110.310		C5	C6	H18	110.290
C6	C5	H14	110.008		C6	C5	H15	109.785
H7	C1	H8	108.312		H7	C1	H9	108.251
H8	C1	H9	107.702		H12	C4	H13	107.312
H14	C5	H16	94.423		H16	C6	H17	108.453
H16	C6	H18	108.426		H17	C6	H18	108.286

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability