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

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.390170
Energy at 298.15K	-235.402516
HF Energy	-234.260241
Nuclear repulsion energy	232.762160

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/cc-pVTZ

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	3209	3047	36.21
2	A	3183	3022	9.05
3	A	3169	3009	8.18
4	A	3164	3004	26.89
5	A	3158	2998	38.35
6	A	3140	2981	12.35
7	A	3132	2974	15.50
8	A	3111	2954	4.63
9	A	3090	2934	41.76
10	A	3086	2930	18.69
11	A	3086	2930	13.38
12	A	3076	2920	12.56
13	A	1735	1647	2.32
14	A	1533	1455	7.52
15	A	1527	1450	7.75
16	A	1522	1445	5.28
17	A	1514	1438	0.29
18	A	1510	1434	5.72
19	A	1502	1426	0.53
20	A	1453	1379	8.56
21	A	1422	1350	3.30
22	A	1414	1342	3.15
23	A	1386	1316	0.20
24	A	1341	1273	0.03
25	A	1309	1243	0.39
26	A	1304	1238	1.24
27	A	1267	1203	0.17
28	A	1183	1123	0.34
29	A	1134	1076	1.71
30	A	1089	1034	1.77
31	A	1077	1022	2.01
32	A	1075	1020	0.58
33	A	1028	976	5.44
34	A	1020	968	0.42
35	A	938	891	3.50
36	A	915	869	5.90
37	A	883	838	2.96
38	A	759	720	1.82
39	A	746	708	32.25
40	A	569	541	6.16
41	A	487	463	0.96
42	A	368	349	0.00
43	A	300	285	0.07
44	A	256	243	0.00
45	A	205	195	0.04
46	A	136	129	0.32
47	A	93	89	0.01
48	A	34	33	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36817.3 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34954.3 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/cc-pVTZ

A	B	C
0.26784	0.05271	0.04819

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.352	0.995	-0.022
C2	1.967	-0.436	-0.174
C3	0.779	-0.980	0.097
C4	-0.438	-0.276	0.586
C5	-1.500	-0.156	-0.499
C6	-2.769	0.498	0.011
H7	1.529	1.609	0.323
H8	3.172	1.099	0.684
H9	2.697	1.398	-0.971
H10	2.739	-1.092	-0.545
H11	0.666	-2.038	-0.085
H12	-0.194	0.716	0.957
H13	-0.860	-0.827	1.426
H14	-1.089	0.417	-1.327
H15	-1.723	-1.147	-0.889
H16	-3.516	0.584	-0.772
H17	-3.200	-0.081	0.823
H18	-2.563	1.495	0.388

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4895	2.5265	3.1249	4.0479	5.1450	1.0832	1.0874	1.0872	2.1860	3.4705	2.7415	3.9663	3.7246	4.6842	5.9297	5.7173	4.9568
C2	1.4895		1.3337	2.5272	3.4932	4.8309	2.1498	2.1325	2.1289	1.0791	2.0658	2.6973	3.2720	3.3754	3.8253	5.6089	5.2739	4.9563
C3	2.5265	1.3337		1.4888	2.4959	3.8449	2.7041	3.2236	3.2357	2.0655	1.0802	2.1356	2.1160	2.7329	2.6953	4.6531	4.1434	4.1690
C4	3.1249	2.5272	1.4888		1.5233	2.5229	2.7365	3.8642	3.8796	3.4701	2.1851	1.0863	1.0896	2.1362	2.1418	3.4726	2.7788	2.7733
C5	4.0479	3.4932	2.4959	1.5233		1.5160	3.6005	4.9803	4.4999	4.3419	2.8991	2.1414	2.1363	1.0874	1.0878	2.1648	2.1548	2.1549
C6	5.1450	4.8309	3.8449	2.5229	1.5160		4.4504	6.0096	5.6258	5.7605	4.2708	2.7523	2.7205	2.1491	2.1464	1.0852	1.0864	1.0865
H7	1.0832	2.1498	2.7041	2.7365	3.6005	4.4504		1.7577	1.7556	3.0846	3.7699	2.0413	3.5858	3.3158	4.4315	5.2632	5.0462	4.0937
H8	1.0874	2.1325	3.2236	3.8642	4.9803	6.0096	1.7577		1.7473	2.5496	4.0888	3.3988	4.5303	4.7606	5.6111	6.8642	6.4816	5.7561
H9	1.0872	2.1289	3.2357	3.8796	4.4999	5.6258	1.7556	1.7473		2.5271	4.0889	3.5407	4.8319	3.9267	5.1010	6.2690	6.3382	5.4330
H10	2.1860	1.0791	2.0655	3.4701	4.3419	5.7605	3.0846	2.5496	2.5271		2.3253	3.7588	4.1124	4.1888	4.4765	6.4802	6.1780	5.9733
H11	3.4705	2.0658	1.0802	2.1851	2.8991	4.2708	3.7699	4.0888	4.0889	2.3253		3.0674	2.4653	3.2634	2.6739	4.9835	4.4269	4.8097
H12	2.7415	2.6973	2.1356	1.0863	2.1414	2.7523	2.0413	3.3988	3.5407	3.7588	3.0674		1.7449	2.4708	3.0356	3.7475	3.1124	2.5579
H13	3.9663	3.2720	2.1160	1.0896	2.1363	2.7205	3.5858	4.5303	4.8319	4.1124	2.4653	1.7449		3.0291	2.4908	3.7246	2.5282	3.0607
H14	3.7246	3.3754	2.7329	2.1362	1.0874	2.1491	3.3158	4.7606	3.9267	4.1888	3.2634	2.4708	3.0291		1.7434	2.4953	3.0538	2.5051
H15	4.6842	3.8253	2.6953	2.1418	1.0878	2.1464	4.4315	5.6111	5.1010	4.4765	2.6739	3.0356	2.4908	1.7434		2.4943	2.4993	3.0521
H16	5.9297	5.6089	4.6531	3.4726	2.1648	1.0852	5.2632	6.8642	6.2690	6.4802	4.9835	3.7475	3.7246	2.4953	2.4943		1.7569	1.7566
H17	5.7173	5.2739	4.1434	2.7788	2.1548	1.0864	5.0462	6.4816	6.3382	6.1780	4.4269	3.1124	2.5282	3.0538	2.4993	1.7569		1.7548
H18	4.9568	4.9563	4.1690	2.7733	2.1549	1.0865	4.0937	5.7561	5.4330	5.9733	4.8097	2.5579	3.0607	2.5051	3.0521	1.7566	1.7548

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	126.906		C1	C2	H10	115.728
C2	C1	H7	112.398		C2	C1	H8	110.729
C2	C1	H9	110.453		C2	C3	C4	127.031
C2	C3	H11	117.303		C3	C2	H10	117.366
C3	C4	C5	111.914		C3	C4	H12	111.100
C3	C4	H13	109.333		C4	C3	H11	115.631
C4	C5	C6	112.220		C4	C5	H14	108.672
C4	C5	H15	109.085		C5	C4	H12	109.140
C5	C4	H13	108.557		C5	C6	H16	111.585
C5	C6	H17	110.702		C5	C6	H18	110.709
C6	C5	H14	110.195		C6	C5	H15	109.949
H7	C1	H8	108.151		H7	C1	H9	107.977
H8	C1	H9	106.929		H12	C4	H13	106.626
H14	C5	H16	94.359		H16	C6	H17	108.002
H16	C6	H18	107.972		H17	C6	H18	107.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability