All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)

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	-235.096665
Energy at 298.15K	-235.108941
HF Energy	-234.202202
Nuclear repulsion energy	227.061545

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	3221	3025	46.42
2	A	3210	3015	33.40
3	A	3207	3012	46.83
4	A	3206	3011	6.01
5	A	3202	3007	13.01
6	A	3188	2994	17.08
7	A	3170	2977	21.80
8	A	3145	2954	4.55
9	A	3112	2923	50.50
10	A	3112	2923	18.47
11	A	3108	2919	34.42
12	A	3090	2902	21.25
13	A	1749	1642	0.41
14	A	1550	1456	6.65
15	A	1546	1452	6.18
16	A	1543	1449	11.38
17	A	1537	1443	0.79
18	A	1523	1430	1.39
19	A	1522	1429	6.92
20	A	1458	1369	2.16
21	A	1455	1367	3.22
22	A	1422	1336	0.60
23	A	1373	1289	1.08
24	A	1358	1276	0.55
25	A	1342	1261	0.11
26	A	1319	1239	3.86
27	A	1283	1205	0.43
28	A	1210	1136	0.06
29	A	1145	1075	1.13
30	A	1130	1061	1.75
31	A	1090	1024	2.27
32	A	1085	1020	1.46
33	A	1064	999	4.40
34	A	1000	939	45.22
35	A	950	892	4.24
36	A	926	869	1.78
37	A	891	837	0.17
38	A	774	727	0.35
39	A	754	708	1.15
40	A	542	509	0.09
41	A	393	369	1.44
42	A	316	297	0.94
43	A	290	272	1.52
44	A	255	239	0.03
45	A	202	189	0.86
46	A	147	138	0.30
47	A	95	89	0.13
48	A	78	74	0.30

Unscaled Zero Point Vibrational Energy (zpe) 37142.4 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 34884.1 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
0.49166	0.04057	0.04012

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	3.168	0.224	-0.164
C2	1.790	-0.360	-0.237
C3	0.735	0.082	0.465
C4	-0.647	-0.487	0.376
C5	-1.664	0.524	-0.156
C6	-3.079	-0.041	-0.207
H7	3.199	1.060	0.532
H8	3.893	-0.521	0.165
H9	3.495	0.581	-1.141
H10	1.650	-1.202	-0.908
H11	0.871	0.927	1.137
H12	-0.973	-0.825	1.364
H13	-0.636	-1.367	-0.273
H14	-1.353	0.842	-1.153
H15	-1.647	1.415	0.477
H16	-3.787	0.693	-0.590
H17	-3.122	-0.917	-0.855
H18	-3.412	-0.344	0.786

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4977	2.5168	3.9175	4.8416	6.2525	1.0889	1.0906	1.0906	2.2119	2.7316	4.5373	4.1242	4.6691	5.0010	6.9835	6.4295	6.6720
C2	1.4977		1.3422	2.5160	3.5669	4.8798	2.1427	2.1469	2.1469	1.0866	2.0945	3.2278	2.6272	3.4881	3.9335	5.6867	4.9822	5.3016
C3	2.5168	1.3422		1.4972	2.5176	3.8749	2.6516	3.2292	3.2321	2.0910	1.0878	2.1334	2.1271	2.7490	2.7294	4.6835	4.1973	4.1810
C4	3.9175	2.5160	1.4972		1.5298	2.5407	4.1481	4.5448	4.5383	2.7262	2.2098	1.0947	1.0932	2.1454	2.1514	3.4909	2.7975	2.7990
C5	4.8416	3.5669	2.5176	1.5298		1.5240	4.9410	5.6641	5.2531	3.8118	2.8744	2.1466	2.1560	1.0919	1.0927	2.1730	2.1653	2.1659
C6	6.2525	4.8798	3.8749	2.5407	1.5240		6.4165	6.9986	6.6690	4.9192	4.2834	2.7420	2.7807	2.1568	2.1539	1.0892	1.0900	1.0900
H7	1.0889	2.1427	2.6516	4.1481	4.9410	6.4165		1.7657	1.7657	3.0975	2.4086	4.6536	4.6091	4.8589	4.8590	7.0849	6.7665	6.7628
H8	1.0906	2.1469	3.2292	4.5448	5.6641	6.9986	1.7657		1.7550	2.5785	3.4892	5.0214	4.6279	5.5786	5.8768	7.8120	7.0998	7.3334
H9	1.0906	2.1469	3.2321	4.5383	5.2531	6.6690	1.7657	1.7550		2.5772	3.4918	5.3125	4.6490	4.8553	5.4544	7.3036	6.7903	7.2299
H10	2.2119	1.0866	2.0910	2.7262	3.8118	4.9192	3.0975	2.5785	2.5772		3.0532	3.4907	2.3776	3.6413	4.4311	5.7663	4.7803	5.4058
H11	2.7316	2.0945	1.0878	2.2098	2.8744	4.2834	2.4086	3.4892	3.4918	3.0532		2.5546	3.0857	3.1932	2.6483	4.9732	4.8282	4.4813
H12	4.5373	3.2278	2.1334	1.0947	2.1466	2.7420	4.6536	5.0214	5.3125	3.4907	2.5546		1.7571	3.0431	2.5021	3.7470	3.0902	2.5520
H13	4.1242	2.6272	2.1271	1.0932	2.1560	2.7807	4.6091	4.6279	4.6490	2.3776	3.0857	1.7571		2.4842	3.0536	3.7783	2.5929	3.1423
H14	4.6691	3.4881	2.7490	2.1454	1.0919	2.1568	4.8589	5.5786	4.8553	3.6413	3.1932	3.0431	2.4842		1.7517	2.5023	2.5121	3.0659
H15	5.0010	3.9335	2.7294	2.1514	1.0927	2.1539	4.8590	5.8768	5.4544	4.4311	2.6483	2.5021	3.0536	1.7517		2.4976	3.0637	2.5107
H16	6.9835	5.6867	4.6835	3.4909	2.1730	1.0892	7.0849	7.8120	7.3036	5.7663	4.9732	3.7470	3.7783	2.5023	2.4976		1.7620	1.7626
H17	6.4295	4.9822	4.1973	2.7975	2.1653	1.0900	6.7665	7.0998	6.7903	4.7803	4.8282	3.0902	2.5929	2.5121	3.0637	1.7620		1.7617
H18	6.6720	5.3016	4.1810	2.7990	2.1659	1.0900	6.7628	7.3334	7.2299	5.4058	4.4813	2.5520	3.1423	3.0659	2.5107	1.7626	1.7617

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.718		C1	C2	H10	116.820
C2	C1	H7	110.881		C2	C1	H8	111.115
C2	C1	H9	111.115		C2	C3	C4	124.689
C2	C3	H11	118.699		C3	C2	H10	118.462
C3	C4	C5	112.548		C3	C4	H12	109.817
C3	C4	H13	109.411		C4	C3	H11	116.599
C4	C5	C6	112.601		C4	C5	H14	108.680
C4	C5	H15	109.101		C5	C4	H12	108.617
C5	C4	H13	109.431		C5	C6	H16	111.425
C5	C6	H17	110.766		C5	C6	H18	110.812
C6	C5	H14	109.969		C6	C5	H15	109.696
H7	C1	H8	108.218		H7	C1	H9	108.221
H8	C1	H9	107.143		H12	C4	H13	106.853
H14	C5	H15	106.608		H16	C6	H17	107.908
H16	C6	H18	107.958		H17	C6	H18	107.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability