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

Vibrational Frequencies calculated at MP2=FULL/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-235.094365
Energy at 298.15K	-235.106605
HF Energy	-234.199390
Nuclear repulsion energy	231.070525

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/6-31+G**

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	3240	3043	53.33
2	A	3228	3032	5.73
3	A	3210	3015	33.44
4	A	3209	3014	29.91
5	A	3207	3012	27.05
6	A	3188	2995	15.48
7	A	3179	2985	19.83
8	A	3159	2967	2.43
9	A	3115	2925	35.90
10	A	3114	2924	34.37
11	A	3112	2923	27.67
12	A	3101	2913	12.90
13	A	1738	1632	3.64
14	A	1551	1457	7.78
15	A	1546	1452	8.12
16	A	1545	1451	5.94
17	A	1536	1443	0.03
18	A	1526	1434	1.16
19	A	1526	1433	5.34
20	A	1473	1383	8.02
21	A	1455	1367	3.15
22	A	1442	1354	3.64
23	A	1412	1326	0.16
24	A	1350	1268	0.11
25	A	1322	1242	2.31
26	A	1321	1240	0.66
27	A	1283	1205	0.23
28	A	1196	1124	0.33
29	A	1144	1075	1.69
30	A	1095	1029	2.05
31	A	1087	1021	0.67
32	A	1080	1015	3.24
33	A	1032	970	4.64
34	A	992	931	0.21
35	A	941	884	3.13
36	A	922	866	4.86
37	A	891	837	3.27
38	A	760	714	1.59
39	A	726	682	41.36
40	A	572	537	5.64
41	A	473	445	1.14
42	A	367	345	0.00
43	A	298	279	0.05
44	A	249	234	0.00
45	A	201	189	0.02
46	A	103	97	0.43
47	A	92	87	0.01
48	A	37	35	0.11

Unscaled Zero Point Vibrational Energy (zpe) 37174.1 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 34913.9 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/6-31+G**

A	B	C
0.27098	0.05123	0.04698

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.406	0.984	-0.036
C2	1.985	-0.448	-0.168
C3	0.776	-0.971	0.107
C4	-0.443	-0.243	0.584
C5	-1.532	-0.177	-0.490
C6	-2.803	0.502	0.006
H7	1.593	1.628	0.287
H8	3.221	1.081	0.682
H9	2.775	1.362	-0.990
H10	2.751	-1.129	-0.524
H11	0.647	-2.037	-0.057
H12	-0.195	0.769	0.905
H13	-0.848	-0.756	1.461
H14	-1.137	0.357	-1.357
H15	-1.762	-1.190	-0.827
H16	-3.563	0.541	-0.774
H17	-3.222	-0.034	0.857
H18	-2.597	1.524	0.324

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4987	2.5496	3.1635	4.1310	5.2317	1.0865	1.0907	1.0905	2.1959	3.4961	2.7742	3.9825	3.8327	4.7676	6.0310	5.7889	5.0453
C2	1.4987		1.3454	2.5500	3.5424	4.8846	2.1617	2.1426	2.1393	1.0851	2.0801	2.7174	3.2824	3.4361	3.8766	5.6680	5.3231	5.0128
C3	2.5496	1.3454		1.4983	2.5137	3.8724	2.7311	3.2436	3.2625	2.0794	1.0861	2.1469	2.1253	2.7512	2.7143	4.6792	4.1747	4.2019
C4	3.1635	2.5500	1.4983		1.5310	2.5416	2.7814	3.8972	3.9255	3.4952	2.1953	1.0905	1.0942	2.1464	2.1518	3.4917	2.8002	2.7983
C5	4.1310	3.5424	2.5137	1.5310		1.5238	3.6921	5.0548	4.6013	4.3882	2.8978	2.1518	2.1474	1.0920	1.0925	2.1725	2.1657	2.1656
C6	5.2317	4.8846	3.8724	2.5416	1.5238		4.5471	6.0896	5.7314	5.8132	4.2844	2.7720	2.7433	2.1572	2.1544	1.0892	1.0900	1.0900
H7	1.0865	2.1617	2.7311	2.7814	3.6921	4.5471		1.7621	1.7605	3.0987	3.8014	2.0776	3.6091	3.4309	4.5218	5.3755	5.1260	4.1918
H8	1.0907	2.1426	3.2436	3.8972	5.0548	6.0896	1.7621		1.7535	2.5618	4.1107	3.4371	4.5321	4.8654	5.6810	6.9596	6.5412	5.8459
H9	1.0905	2.1393	3.2625	3.9255	4.6013	5.7314	1.7605	1.7535		2.5341	4.1173	3.5725	4.8604	4.0556	5.2085	6.3949	6.4287	5.5331
H10	2.1959	1.0851	2.0794	3.4952	4.3882	5.8132	3.0987	2.5618	2.5341		2.3389	3.7848	4.1273	4.2447	4.5242	6.5362	6.2279	6.0302
H11	3.4961	2.0801	1.0861	2.1953	2.8978	4.2844	3.8014	4.1107	4.1173	2.3389		3.0840	2.4862	3.2561	2.6676	4.9885	4.4518	4.8325
H12	2.7742	2.7174	2.1469	1.0905	2.1518	2.7720	2.0776	3.4371	3.5725	3.7848	3.0840		1.7505	2.4844	3.0493	3.7704	3.1325	2.5844
H13	3.9825	3.2824	2.1253	1.0942	2.1474	2.7433	3.6091	4.5321	4.8604	4.1273	2.4862	1.7505		3.0435	2.5024	3.7483	2.5541	3.0911
H14	3.8327	3.4361	2.7512	2.1464	1.0920	2.1572	3.4309	4.8654	4.0556	4.2447	3.2561	2.4844	3.0435		1.7507	2.5021	3.0662	2.5137
H15	4.7676	3.8766	2.7143	2.1518	1.0925	2.1544	4.5218	5.6810	5.2085	4.5242	2.6676	3.0493	2.5024	1.7507		2.4984	2.5110	3.0644
H16	6.0310	5.6680	4.6792	3.4917	2.1725	1.0892	5.3755	6.9596	6.3949	6.5362	4.9885	3.7704	3.7483	2.5021	2.4984		1.7624	1.7620
H17	5.7889	5.3231	4.1747	2.8002	2.1657	1.0900	5.1260	6.5412	6.4287	6.2279	4.4518	3.1325	2.5541	3.0662	2.5110	1.7624		1.7616
H18	5.0453	5.0128	4.2019	2.7983	2.1656	1.0900	4.1918	5.8459	5.5331	6.0302	4.8325	2.5844	3.0911	2.5137	3.0644	1.7620	1.7616

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.307		C1	C2	H10	115.461
C2	C1	H7	112.498		C2	C1	H8	110.690
C2	C1	H9	110.439		C2	C3	C4	127.377
C2	C3	H11	117.225		C3	C2	H10	117.232
C3	C4	C5	112.146		C3	C4	H12	111.077
C3	C4	H13	109.134		C4	C3	H11	115.371
C4	C5	C6	112.608		C4	C5	H14	108.667
C4	C5	H15	109.060		C5	C4	H12	109.178
C5	C4	H13	108.621		C5	C6	H16	111.410
C5	C6	H17	110.812		C5	C6	H18	110.802
C6	C5	H14	110.018		C6	C5	H15	109.766
H7	C1	H8	108.057		H7	C1	H9	107.934
H8	C1	H9	107.017		H12	C4	H13	106.498
H14	C5	H16	94.211		H16	C6	H17	107.949
H16	C6	H18	107.907		H17	C6	H18	107.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability