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

Vibrational Frequencies calculated at MP2/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-40.340007
Energy at 298.15K	-40.352079
HF Energy	-39.799636
Nuclear repulsion energy	129.118750

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/CEP-121G

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	3111	3037	82.21
2	A	3082	3008	32.05
3	A	3073	3000	12.05
4	A	3064	2991	56.56
5	A	3062	2989	90.07
6	A	3048	2975	33.85
7	A	3036	2963	21.84
8	A	3015	2943	0.63
9	A	2974	2902	74.71
10	A	2968	2897	3.17
11	A	2962	2891	37.02
12	A	2956	2885	43.67
13	A	1649	1610	2.73
14	A	1539	1502	10.21
15	A	1528	1492	3.78
16	A	1526	1490	7.43
17	A	1518	1482	0.90
18	A	1509	1472	2.24
19	A	1502	1466	5.11
20	A	1456	1421	6.01
21	A	1445	1410	3.23
22	A	1423	1389	4.23
23	A	1394	1361	1.43
24	A	1330	1298	1.09
25	A	1322	1291	0.17
26	A	1295	1264	1.36
27	A	1273	1242	0.13
28	A	1184	1156	0.13
29	A	1115	1088	2.01
30	A	1075	1049	3.16
31	A	1070	1044	0.56
32	A	1057	1032	1.94
33	A	999	975	3.33
34	A	913	891	0.35
35	A	909	887	1.21
36	A	888	866	6.03
37	A	858	837	4.56
38	A	725	708	5.64
39	A	696	679	42.85
40	A	583	569	5.11
41	A	448	437	1.65
42	A	347	339	0.04
43	A	281	274	0.06
44	A	220	215	0.01
45	A	187	183	0.01
46	A	108	105	0.21
47	A	83	81	0.03
48	A	40	39	0.05

Unscaled Zero Point Vibrational Energy (zpe) 35922.4 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 35060.2 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/CEP-121G

A	B	C
0.22342	0.05516	0.04868

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.148	1.148	0.111
C2	1.998	-0.343	-0.227
C3	0.878	-1.112	-0.013
C4	-0.453	-0.607	0.569
C5	-1.381	0.033	-0.527
C6	-2.760	0.497	0.043
H7	1.255	1.540	0.623
H8	3.022	1.314	0.767
H9	2.304	1.744	-0.806
H10	2.879	-0.822	-0.674
H11	0.911	-2.168	-0.315
H12	-0.270	0.139	1.366
H13	-0.987	-1.455	1.037
H14	-0.847	0.891	-0.977
H15	-1.535	-0.711	-1.331
H16	-3.389	0.944	-0.746
H17	-3.307	-0.360	0.476
H18	-2.618	1.251	0.838

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5361	2.5955	3.1709	3.7555	4.9516	1.1016	1.1044	1.1051	2.2426	3.5641	2.9049	4.1784	3.1977	4.3707	5.6071	5.6719	4.8221
C2	1.5361		1.3755	2.5904	3.4129	4.8388	2.1956	2.1865	2.1875	1.0979	2.1254	2.8126	3.4266	3.1910	3.7199	5.5628	5.3518	4.9978
C3	2.5955	1.3755		1.5380	2.5843	3.9781	2.7534	3.3299	3.2895	2.1276	1.0983	2.1866	2.1669	2.8144	2.7789	4.7928	4.2805	4.3042
C4	3.1709	2.5904	1.5380		1.5715	2.6104	2.7440	3.9750	3.8750	3.5630	2.2538	1.1063	1.1062	2.1883	2.1885	3.5707	2.8665	2.8648
C5	3.7555	3.4129	2.5843	1.5715		1.5623	3.2468	4.7638	4.0720	4.3474	3.1849	2.1968	2.1942	1.1061	1.1065	2.2158	2.2070	2.2077
C6	4.9516	4.8388	3.9781	2.6104	1.5623		4.1888	5.8835	5.2836	5.8352	4.5502	2.8421	2.8179	2.2031	2.2012	1.1036	1.1048	1.1049
H7	1.1016	2.1956	2.7534	2.7440	3.2468	4.1888		1.7865	1.7844	3.1461	3.8400	2.2001	3.7640	2.7210	4.0832	4.8786	4.9446	3.8896
H8	1.1044	2.1865	3.3299	3.9750	4.7638	5.8835	1.7865		1.7816	2.5801	4.2123	3.5457	4.8791	4.2649	5.4096	6.5971	6.5530	5.6399
H9	1.1051	2.1875	3.2895	3.8750	4.0720	5.2836	1.7844	1.7816		2.6327	4.1811	3.7305	4.9454	3.2691	4.5870	5.7493	6.1282	5.2121
H10	2.2426	1.0979	2.1276	3.5630	4.3474	5.8352	3.1461	2.5801	2.6327		2.4109	3.8727	4.2747	4.1125	4.4644	6.5124	6.3094	6.0659
H11	3.5641	2.1254	1.0983	2.2538	3.1849	4.5502	3.8400	4.2123	4.1811	2.4109		3.0884	2.4367	3.5900	3.0233	5.3253	4.6575	5.0466
H12	2.9049	2.8126	2.1866	1.1063	2.1968	2.8421	2.2001	3.5457	3.7305	3.8727	3.0884		1.7782	2.5276	3.0973	3.8517	3.2044	2.6509
H13	4.1784	3.4266	2.1669	1.1062	2.1942	2.8179	3.7640	4.8791	4.9454	4.2747	2.4367	1.7782		3.0952	2.5415	3.8343	2.6269	3.1655
H14	3.1977	3.1910	2.8144	2.1883	1.1061	2.2031	2.7210	4.2649	3.2691	4.1125	3.5900	2.5276	3.0952		1.7790	2.5528	3.1188	2.5609
H15	4.3707	3.7199	2.7789	2.1885	1.1065	2.2012	4.0832	5.4096	4.5870	4.4644	3.0233	3.0973	2.5415	1.7790		2.5526	2.5547	3.1182
H16	5.6071	5.5628	4.7928	3.5707	2.2158	1.1036	4.8786	6.5971	5.7493	6.5124	5.3253	3.8517	3.8343	2.5528	2.5526		1.7879	1.7883
H17	5.6719	5.3518	4.2805	2.8665	2.2070	1.1048	4.9446	6.5530	6.1282	6.3094	4.6575	3.2044	2.6269	3.1188	2.5547	1.7879		1.7891
H18	4.8221	4.9978	4.3042	2.8648	2.2077	1.1049	3.8896	5.6399	5.2121	6.0659	5.0466	2.6509	3.1655	2.5609	3.1182	1.7883	1.7891

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	126.023		C1	C2	H10	115.729
C2	C1	H7	111.630		C2	C1	H8	110.736
C2	C1	H9	110.774		C2	C3	C4	125.435
C2	C3	H11	118.010		C3	C2	H10	118.247
C3	C4	C5	112.417		C3	C4	H12	110.503
C3	C4	H13	108.976		C4	C3	H11	116.508
C4	C5	C6	112.809		C4	C5	H14	108.363
C4	C5	H15	108.362		C5	C4	H12	109.002
C5	C4	H13	108.814		C5	C6	H16	111.271
C5	C6	H17	110.509		C5	C6	H18	110.561
C6	C5	H14	110.130		C6	C5	H15	109.956
H7	C1	H8	108.153		H7	C1	H9	107.915
H8	C1	H9	107.478		H12	C4	H13	106.967
H14	C5	H16	94.487		H16	C6	H17	108.112
H16	C6	H18	108.146		H17	C6	H18	108.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability