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

Vibrational Frequencies calculated at MP2=FULL/3-21G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-233.437950
Energy at 298.15K	-233.450250
HF Energy	-232.880010
Nuclear repulsion energy	229.278306

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/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	3182	3016	52.54
2	A	3167	3002	5.14
3	A	3157	2993	56.49
4	A	3153	2989	31.22
5	A	3148	2984	1.94
6	A	3132	2969	7.40
7	A	3131	2969	16.92
8	A	3115	2953	1.72
9	A	3085	2925	29.83
10	A	3079	2919	13.25
11	A	3079	2918	19.36
12	A	3071	2911	11.61
13	A	1701	1613	0.24
14	A	1606	1523	5.90
15	A	1603	1519	7.05
16	A	1599	1516	5.75
17	A	1592	1509	3.14
18	A	1589	1507	2.70
19	A	1577	1495	0.82
20	A	1491	1414	1.28
21	A	1491	1413	7.12
22	A	1486	1409	5.87
23	A	1421	1347	0.97
24	A	1389	1317	0.01
25	A	1361	1290	0.40
26	A	1352	1282	0.97
27	A	1322	1254	0.21
28	A	1213	1150	1.67
29	A	1150	1090	3.54
30	A	1129	1070	0.45
31	A	1109	1052	0.76
32	A	1040	986	2.30
33	A	1020	966	0.42
34	A	997	945	4.53
35	A	935	887	0.84
36	A	911	864	10.37
37	A	880	834	3.50
38	A	771	731	2.64
39	A	736	698	35.99
40	A	590	559	7.27
41	A	484	458	1.16
42	A	372	353	0.02
43	A	305	289	0.05
44	A	249	236	0.00
45	A	203	193	0.01
46	A	108	103	0.26
47	A	96	91	0.00
48	A	35	33	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37205.4 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 35270.8 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/3-21G*

A	B	C
0.25856	0.05110	0.04672

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.387	1.017	-0.017
C2	1.993	-0.442	-0.186
C3	0.799	-0.998	0.095
C4	-0.445	-0.292	0.607
C5	-1.520	-0.158	-0.510
C6	-2.816	0.512	0.010
H7	1.567	1.612	0.394
H8	3.248	1.106	0.656
H9	2.673	1.450	-0.984
H10	2.781	-1.086	-0.577
H11	0.671	-2.065	-0.094
H12	-0.201	0.707	0.987
H13	-0.873	-0.864	1.442
H14	-1.095	0.433	-1.331
H15	-1.749	-1.155	-0.908
H16	-3.559	0.602	-0.790
H17	-3.251	-0.082	0.822
H18	-2.598	1.514	0.395

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5213	2.5681	3.1818	4.1089	5.2276	1.0933	1.0968	1.0969	2.2115	3.5283	2.7932	4.0371	3.7670	4.7553	6.0106	5.8050	5.0264
C2	1.5213		1.3463	2.5682	3.5386	4.9066	2.1766	2.1642	2.1634	1.0899	2.0947	2.7404	3.3232	3.4073	3.8765	5.6817	5.3519	5.0239
C3	2.5681	1.3463		1.5198	2.5397	3.9191	2.7368	3.2773	3.2665	2.0945	1.0908	2.1689	2.1518	2.7694	2.7428	4.7269	4.2158	4.2359
C4	3.1818	2.5682	1.5198		1.5563	2.5740	2.7779	3.9494	3.9103	3.5272	2.2093	1.0962	1.0990	2.1692	2.1770	3.5287	2.8220	2.8182
C5	4.1089	3.5386	2.5397	1.5563		1.5492	3.6705	5.0684	4.5153	4.4000	2.9343	2.1747	2.1748	1.0966	1.0974	2.1947	2.1860	2.1856
C6	5.2276	4.9066	3.9191	2.5740	1.5492		4.5350	6.1277	5.6570	5.8502	4.3373	2.7989	2.7786	2.1834	2.1811	1.0954	1.0958	1.0958
H7	1.0933	2.1766	2.7368	2.7779	3.6705	4.5350		1.7754	1.7744	3.1134	3.8154	2.0724	3.6308	3.3836	4.5098	5.3569	5.1245	4.1656
H8	1.0968	2.1642	3.2773	3.9494	5.0684	6.1277	1.7754		1.7711	2.5580	4.1545	3.4879	4.6355	4.8233	5.7032	6.9777	6.6090	5.8661
H9	1.0969	2.1634	3.2665	3.9103	4.5153	5.6570	1.7744	1.7711		2.5702	4.1419	3.5633	4.8805	3.9185	5.1327	6.2930	6.3799	5.4487
H10	2.2115	1.0899	2.0945	3.5272	4.4000	5.8502	3.1134	2.5580	2.5702		2.3757	3.8148	4.1810	4.2303	4.5424	6.5646	6.2730	6.0527
H11	3.5283	2.0947	1.0908	2.2093	2.9343	4.3373	3.8154	4.1545	4.1419	2.3757		3.1004	2.4872	3.2997	2.7107	5.0494	4.4894	4.8719
H12	2.7932	2.7404	2.1689	1.0962	2.1747	2.7989	2.0724	3.4879	3.5633	3.8148	3.1004		1.7686	2.4999	3.0745	3.8013	3.1548	2.5978
H13	4.0371	3.3232	2.1518	1.0990	2.1748	2.7786	3.6308	4.6355	4.8805	4.1810	2.4872	1.7686		3.0697	2.5245	3.7880	2.5790	3.1192
H14	3.7670	3.4073	2.7694	2.1692	1.0966	2.1834	3.3836	4.8233	3.9185	4.2303	3.2997	2.4999	3.0697		1.7681	2.5290	3.0901	2.5312
H15	4.7553	3.8765	2.7428	2.1770	1.0974	2.1811	4.5098	5.7032	5.1327	4.5424	2.7107	3.0745	2.5245	1.7681		2.5255	2.5295	3.0885
H16	6.0106	5.6817	4.7269	3.5287	2.1947	1.0954	5.3569	6.9777	6.2930	6.5646	5.0494	3.8013	3.7880	2.5290	2.5255		1.7778	1.7775
H17	5.8050	5.3519	4.2158	2.8220	2.1860	1.0958	5.1245	6.6090	6.3799	6.2730	4.4894	3.1548	2.5790	3.0901	2.5295	1.7778		1.7765
H18	5.0264	5.0239	4.2359	2.8182	2.1856	1.0958	4.1656	5.8661	5.4487	6.0527	4.8719	2.5978	3.1192	2.5312	3.0885	1.7775	1.7765

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.055		C1	C2	H10	114.752
C2	C1	H7	111.663		C2	C1	H8	110.461
C2	C1	H9	110.390		C2	C3	C4	127.186
C2	C3	H11	118.143		C3	C2	H10	118.192
C3	C4	C5	111.300		C3	C4	H12	110.969
C3	C4	H13	109.454		C4	C3	H11	114.623
C4	C5	C6	111.966		C4	C5	H14	108.464
C4	C5	H15	109.024		C5	C4	H12	108.908
C5	C4	H13	108.758		C5	C6	H16	111.010
C5	C6	H17	110.296		C5	C6	H18	110.270
C6	C5	H14	110.048		C6	C5	H15	109.824
H7	C1	H8	108.312		H7	C1	H9	108.214
H8	C1	H9	107.675		H12	C4	H13	107.344
H14	C5	H16	94.486		H16	C6	H17	108.452
H16	C6	H18	108.424		H17	C6	H18	108.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability