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

Vibrational Frequencies calculated at MP2=FULL/STO-3G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-231.735915
Energy at 298.15K	-231.747871
HF Energy	-231.397238
Nuclear repulsion energy	226.644046

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/STO-3G

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	3563	3167	2.13
2	A	3554	3159	4.98
3	A	3553	3158	3.46
4	A	3528	3136	2.13
5	A	3523	3131	7.05
6	A	3512	3122	0.19
7	A	3502	3113	3.78
8	A	3482	3096	5.01
9	A	3405	3027	8.29
10	A	3398	3021	1.32
11	A	3373	2998	3.76
12	A	3368	2994	2.64
13	A	1848	1643	0.50
14	A	1745	1551	0.30
15	A	1737	1544	1.47
16	A	1731	1539	0.81
17	A	1725	1534	0.45
18	A	1725	1533	1.31
19	A	1710	1520	0.36
20	A	1625	1444	0.38
21	A	1624	1443	0.03
22	A	1586	1410	8.91
23	A	1554	1381	5.49
24	A	1471	1307	0.04
25	A	1448	1287	22.31
26	A	1416	1259	0.07
27	A	1384	1230	0.07
28	A	1294	1150	1.11
29	A	1239	1102	0.33
30	A	1187	1055	0.02
31	A	1174	1043	0.08
32	A	1170	1040	0.78
33	A	1101	979	0.71
34	A	1091	970	0.08
35	A	1009	897	2.21
36	A	999	888	1.05
37	A	959	852	1.42
38	A	817	727	1.84
39	A	764	679	10.88
40	A	605	538	3.93
41	A	497	441	0.32
42	A	382	340	0.03
43	A	298	265	0.01
44	A	237	211	0.00
45	A	208	184	0.02
46	A	103	91	0.07
47	A	89	79	0.00
48	A	38	34	0.03

Unscaled Zero Point Vibrational Energy (zpe) 40674.6 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 36155.6 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/STO-3G

A	B	C
0.26348	0.04893	0.04490

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.469	0.998	-0.055
C2	2.024	-0.470	-0.160
C3	0.801	-0.978	0.118
C4	-0.447	-0.209	0.593
C5	-1.583	-0.219	-0.489
C6	-2.866	0.519	0.001
H7	1.654	1.654	0.287
H8	3.313	1.096	0.653
H9	2.818	1.365	-1.038
H10	2.807	-1.167	-0.500
H11	0.651	-2.061	-0.020
H12	-0.191	0.837	0.841
H13	-0.834	-0.681	1.517
H14	-1.211	0.263	-1.413
H15	-1.835	-1.266	-0.744
H16	-3.649	0.497	-0.776
H17	-3.269	0.040	0.910
H18	-2.644	1.573	0.238

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5371	2.5919	3.2215	4.2530	5.3572	1.1015	1.1053	1.1053	2.2361	3.5590	2.8119	4.0250	3.9914	4.9116	6.1808	5.8970	5.1539
C2	1.5371		1.3536	2.5958	3.6303	4.9915	2.2021	2.1844	2.1835	1.1024	2.1067	2.7597	3.3204	3.5460	3.9830	5.7875	5.4237	5.1109
C3	2.5919	1.3536		1.5403	2.5737	3.9620	2.7725	3.3010	3.3009	2.1077	1.1025	2.1911	2.1722	2.8162	2.7874	4.7720	4.2686	4.2881
C4	3.2215	2.5958	1.5403		1.5686	2.5947	2.8244	3.9795	3.9741	3.5634	2.2390	1.1049	1.1082	2.1979	2.1978	3.5533	2.8507	2.8512
C5	4.2530	3.6303	2.5737	1.5686		1.5593	3.8195	5.1957	4.7095	4.4909	2.9335	2.1954	2.1909	1.1067	1.1067	2.2055	2.2059	2.2061
C6	5.3572	4.9915	3.9620	2.5947	1.5593		4.6693	6.2396	5.8401	5.9394	4.3622	2.8216	2.8051	2.1919	2.1918	1.1035	1.1034	1.1034
H7	1.1015	2.2021	2.7725	2.8244	3.8195	4.6693		1.7879	1.7873	3.1484	3.8612	2.0926	3.6270	3.6108	4.6651	5.5309	5.2180	4.2990
H8	1.1053	2.1844	3.3010	3.9795	5.1957	6.2396	1.7879		1.7816	2.5897	4.1837	3.5182	4.5929	5.0425	5.8328	7.1317	6.6704	5.9900
H9	1.1053	2.1835	3.3009	3.9741	4.7095	5.8401	1.7873	1.7816		2.5891	4.1802	3.5865	4.9042	4.1944	5.3535	6.5303	6.5269	5.6130
H10	2.2361	1.1024	2.1077	3.5634	4.4909	5.9394	3.1484	2.5897	2.5891		2.3826	3.8476	4.1905	4.3618	4.6489	6.6725	6.3526	6.1455
H11	3.5590	2.1067	1.1025	2.2390	2.9335	4.3622	3.8612	4.1837	4.1802	2.3826		3.1388	2.5445	3.2884	2.7085	5.0605	4.5436	4.9128
H12	2.8119	2.7597	2.1911	1.1049	2.1954	2.8216	2.0926	3.5182	3.5865	3.8476	3.1388		1.7818	2.5399	3.1040	3.8323	3.1799	2.6309
H13	4.0250	3.3204	2.1722	1.1082	2.1909	2.8051	3.6270	4.5929	4.9042	4.1905	2.5445	1.7818		3.1020	2.5411	3.8176	2.6109	3.1615
H14	3.9914	3.5460	2.8162	2.1979	1.1067	2.1919	3.6108	5.0425	4.1944	4.3618	3.2884	2.5399	3.1020		1.7819	2.5302	3.1113	2.5487
H15	4.9116	3.9830	2.7874	2.1978	1.1067	2.1918	4.6651	5.8328	5.3535	4.6489	2.7085	3.1040	2.5411	1.7819		2.5300	2.5486	3.1113
H16	6.1808	5.7875	4.7720	3.5533	2.2055	1.1035	5.5309	7.1317	6.5303	6.6725	5.0605	3.8323	3.8176	2.5302	2.5300		1.7881	1.7879
H17	5.8970	5.4237	4.2686	2.8507	2.2059	1.1034	5.2180	6.6704	6.5269	6.3526	4.5436	3.1799	2.6109	3.1113	2.5486	1.7881		1.7872
H18	5.1539	5.1109	4.2881	2.8512	2.2061	1.1034	4.2990	5.9900	5.6130	6.1455	4.9128	2.6309	3.1615	2.5487	3.1113	1.7879	1.7872

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.325		C1	C2	H10	114.808
C2	C1	H7	112.079		C2	C1	H8	110.446
C2	C1	H9	110.371		C2	C3	C4	127.414
C2	C3	H11	117.772		C3	C2	H10	117.868
C3	C4	C5	111.753		C3	C4	H12	110.778
C3	C4	H13	109.113		C4	C3	H11	114.806
C4	C5	C6	112.105		C4	C5	H14	109.266
C4	C5	H15	109.253		C5	C4	H12	109.179
C5	C4	H13	108.642		C5	C6	H16	110.675
C5	C6	H17	110.716		C5	C6	H18	110.727
C6	C5	H14	109.437		C6	C5	H15	109.424
H7	C1	H8	108.223		H7	C1	H9	108.170
H8	C1	H9	107.397		H12	C4	H13	107.248
H14	C5	H16	93.681		H16	C6	H17	108.241
H16	C6	H18	108.223		H17	C6	H18	108.163

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability