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

Vibrational Frequencies calculated at MP2=FULL/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-235.248503
Energy at 298.15K	-235.260653
HF Energy	-234.253179
Nuclear repulsion energy	231.734542

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 MP2=FULL/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	3203	3052	48.53
2	A	3188	3037	6.90
3	A	3174	3024	12.26
4	A	3169	3019	31.67
5	A	3165	3015	46.61
6	A	3147	2998	15.42
7	A	3142	2994	14.15
8	A	3122	2974	1.98
9	A	3082	2937	49.29
10	A	3078	2933	17.49
11	A	3076	2930	25.02
12	A	3072	2926	9.04
13	A	1722	1641	2.59
14	A	1528	1456	7.91
15	A	1523	1451	7.30
16	A	1521	1449	5.32
17	A	1509	1438	0.27
18	A	1501	1430	0.36
19	A	1496	1425	6.02
20	A	1454	1385	7.61
21	A	1434	1366	2.47
22	A	1424	1356	3.39
23	A	1400	1334	0.12
24	A	1341	1277	0.10
25	A	1311	1249	1.93
26	A	1309	1247	0.65
27	A	1273	1213	0.17
28	A	1185	1129	0.20
29	A	1134	1081	1.44
30	A	1083	1031	2.11
31	A	1076	1025	0.49
32	A	1068	1018	2.85
33	A	1021	973	4.62
34	A	935	891	0.54
35	A	933	889	2.30
36	A	913	870	4.11
37	A	885	843	3.03
38	A	754	718	1.44
39	A	705	671	38.04
40	A	573	546	5.44
41	A	461	439	1.41
42	A	360	343	0.01
43	A	299	285	0.04
44	A	243	232	0.00
45	A	198	188	0.03
46	A	102	97	0.25
47	A	89	85	0.03
48	A	22	21	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36699.1 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 34963.3 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 MP2=FULL/TZVP

A	B	C
0.26429	0.05231	0.04774

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.356	1.007	-0.020
C2	1.977	-0.433	-0.175
C3	0.788	-0.988	0.091
C4	-0.441	-0.293	0.588
C5	-1.510	-0.162	-0.499
C6	-2.778	0.510	0.012
H7	1.514	1.632	0.270
H8	3.138	1.122	0.733
H9	2.754	1.397	-0.958
H10	2.759	-1.085	-0.550
H11	0.680	-2.053	-0.094
H12	-0.200	0.699	0.973
H13	-0.858	-0.859	1.425
H14	-1.093	0.410	-1.330
H15	-1.747	-1.155	-0.889
H16	-3.527	0.598	-0.775
H17	-3.215	-0.062	0.831
H18	-2.561	1.512	0.383

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4974	2.5400	3.1432	4.0670	5.1577	1.0874	1.0916	1.0911	2.1952	3.4897	2.7593	3.9876	3.7375	4.7180	5.9451	5.7362	4.9593
C2	1.4974		1.3384	2.5386	3.5118	4.8504	2.1621	2.1430	2.1373	1.0854	2.0764	2.7088	3.2827	3.3863	3.8590	5.6312	5.3011	4.9685
C3	2.5400	1.3384		1.4967	2.5119	3.8682	2.7245	3.2231	3.2643	2.0753	1.0862	2.1450	2.1228	2.7407	2.7223	4.6779	4.1748	4.1896
C4	3.1432	2.5386	1.4967		1.5296	2.5370	2.7616	3.8510	3.9309	3.4875	2.1954	1.0908	1.0941	2.1442	2.1513	3.4890	2.7945	2.7920
C5	4.0670	3.5118	2.5119	1.5296		1.5228	3.5989	4.9767	4.5633	4.3681	2.9212	2.1496	2.1478	1.0922	1.0927	2.1731	2.1645	2.1646
C6	5.1577	4.8504	3.8682	2.5370	1.5228		4.4436	5.9908	5.6858	5.7894	4.3050	2.7571	2.7493	2.1564	2.1552	1.0898	1.0907	1.0908
H7	1.0874	2.1621	2.7245	2.7616	3.5989	4.4436		1.7638	1.7603	3.0985	3.7954	2.0744	3.6288	3.2939	4.4429	5.2508	5.0549	4.0786
H8	1.0916	2.1430	3.2231	3.8510	4.9767	5.9908	1.7638		1.7555	2.5806	4.0998	3.3734	4.5136	4.7608	5.6279	6.8533	6.4633	5.7230
H9	1.0911	2.1373	3.2643	3.9309	4.5633	5.6858	1.7603	1.7555		2.5151	4.1173	3.5975	4.8804	3.9892	5.1745	6.3343	6.4002	5.4829
H10	2.1952	1.0854	2.0753	3.4875	4.3681	5.7894	3.0985	2.5806	2.5151		2.3388	3.7763	4.1277	4.2050	4.5193	6.5115	6.2167	5.9935
H11	3.4897	2.0764	1.0862	2.1954	2.9212	4.3050	3.7954	4.0998	4.1173	2.3388		3.0802	2.4696	3.2765	2.7065	5.0187	4.4709	4.8417
H12	2.7593	2.7088	2.1450	1.0908	2.1496	2.7571	2.0744	3.3734	3.5975	3.7763	3.0802		1.7512	2.4869	3.0485	3.7589	3.1128	2.5655
H13	3.9876	3.2827	2.1228	1.0941	2.1478	2.7493	3.6288	4.5136	4.8804	4.1277	2.4696	1.7512		3.0432	2.4964	3.7535	2.5584	3.1004
H14	3.7375	3.3863	2.7407	2.1442	1.0922	2.1564	3.2939	4.7608	3.9892	4.2050	3.2765	2.4869	3.0432		1.7524	2.5038	3.0657	2.5114
H15	4.7180	3.8590	2.7223	2.1513	1.0927	2.1552	4.4429	5.6279	5.1745	4.5193	2.7065	3.0485	2.4964	1.7524		2.5011	2.5113	3.0650
H16	5.9451	5.6312	4.6779	3.4890	2.1731	1.0898	5.2508	6.8533	6.3343	6.5115	5.0187	3.7589	3.7535	2.5038	2.5011		1.7639	1.7631
H17	5.7362	5.3011	4.1748	2.7945	2.1645	1.0907	5.0549	6.4633	6.4002	6.2167	4.4709	3.1128	2.5584	3.0657	2.5113	1.7639		1.7630
H18	4.9593	4.9685	4.1896	2.7920	2.1646	1.0908	4.0786	5.7230	5.4829	5.9935	4.8417	2.5655	3.1004	2.5114	3.0650	1.7631	1.7630

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.103		C1	C2	H10	115.487
C2	C1	H7	112.577		C2	C1	H8	110.756
C2	C1	H9	110.332		C2	C3	C4	127.034
C2	C3	H11	117.449		C3	C2	H10	117.409
C3	C4	C5	112.194		C3	C4	H12	111.018
C3	C4	H13	109.050		C4	C3	H11	115.495
C4	C5	C6	112.432		C4	C5	H14	108.586
C4	C5	H15	109.109		C5	C4	H12	109.089
C5	C4	H13	108.757		C5	C6	H16	111.489
C5	C6	H17	110.741		C5	C6	H18	110.743
C6	C5	H14	110.008		C6	C5	H15	109.882
H7	C1	H8	108.080		H7	C1	H9	107.810
H8	C1	H9	107.078		H12	C4	H13	106.550
H14	C5	H16	94.269		H16	C6	H17	107.986
H16	C6	H18	107.910		H17	C6	H18	107.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability