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

Vibrational Frequencies calculated at MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-235.179173
Energy at 298.15K	-235.191433
HF Energy	-234.209665
Nuclear repulsion energy	227.102802

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 MP2/6-31G(2df,p)

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	3205	3027	29.12
2	A	3196	3019	21.63
3	A	3195	3017	31.27
4	A	3191	3014	4.54
5	A	3188	3011	9.18
6	A	3169	2993	12.82
7	A	3159	2983	14.80
8	A	3135	2961	3.39
9	A	3103	2931	34.85
10	A	3101	2929	10.97
11	A	3093	2921	22.02
12	A	3080	2909	14.84
13	A	1738	1642	0.44
14	A	1537	1452	4.42
15	A	1531	1446	5.47
16	A	1524	1439	8.28
17	A	1521	1437	0.67
18	A	1511	1427	5.23
19	A	1504	1420	1.62
20	A	1431	1352	1.19
21	A	1430	1350	2.53
22	A	1397	1319	1.09
23	A	1355	1280	0.93
24	A	1346	1271	0.36
25	A	1331	1257	0.06
26	A	1299	1227	4.55
27	A	1266	1196	0.63
28	A	1194	1128	0.05
29	A	1131	1068	1.50
30	A	1118	1056	1.39
31	A	1078	1019	1.31
32	A	1075	1015	0.51
33	A	1052	994	6.29
34	A	1023	966	23.63
35	A	937	885	4.90
36	A	916	866	2.16
37	A	880	831	0.45
38	A	784	740	0.34
39	A	753	711	2.60
40	A	534	505	0.15
41	A	392	370	1.13
42	A	310	293	0.69
43	A	288	272	1.08
44	A	256	242	0.04
45	A	212	200	0.63
46	A	147	138	0.25
47	A	95	90	0.05
48	A	78	73	0.16

Unscaled Zero Point Vibrational Energy (zpe) 36892.4 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 34844.9 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 MP2/6-31G(2df,p)

A	B	C
0.48614	0.04073	0.04027

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.160	0.235	-0.159
C2	1.784	-0.349	-0.251
C3	0.735	0.054	0.473
C4	-0.648	-0.508	0.363
C5	-1.655	0.532	-0.137
C6	-3.073	-0.027	-0.213
H7	3.197	1.040	0.576
H8	3.893	-0.524	0.130
H9	3.485	0.637	-1.122
H10	1.644	-1.161	-0.962
H11	0.872	0.868	1.184
H12	-0.982	-0.875	1.341
H13	-0.644	-1.369	-0.314
H14	-1.337	0.887	-1.121
H15	-1.634	1.401	0.528
H16	-3.781	0.723	-0.572
H17	-3.119	-0.881	-0.891
H18	-3.412	-0.364	0.769

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4980	2.5124	3.9149	4.8250	6.2396	1.0909	1.0931	1.0931	2.2122	2.7278	4.5428	4.1317	4.6452	4.9821	6.9711	6.4194	6.6640
C2	1.4980		1.3369	2.5133	3.5525	4.8684	2.1474	2.1503	2.1501	1.0880	2.0914	3.2343	2.6344	3.4679	3.9188	5.6767	4.9728	5.2948
C3	2.5124	1.3369		1.4972	2.5135	3.8711	2.6535	3.2283	3.2316	2.0886	1.0891	2.1364	2.1325	2.7444	2.7266	4.6840	4.1941	4.1784
C4	3.9149	2.5133	1.4972		1.5325	2.5393	4.1501	4.5469	4.5381	2.7264	2.2085	1.0964	1.0947	2.1507	2.1558	3.4939	2.7959	2.7971
C5	4.8250	3.5525	2.5135	1.5325		1.5262	4.9305	5.6544	5.2346	3.7992	2.8711	2.1492	2.1607	1.0936	1.0944	2.1782	2.1699	2.1700
C6	6.2396	4.8684	3.8711	2.5393	1.5262		6.4091	6.9927	6.6540	4.9093	4.2797	2.7404	2.7772	2.1623	2.1586	1.0912	1.0920	1.0920
H7	1.0909	2.1474	2.6535	4.1501	4.9305	6.4091		1.7688	1.7690	3.1022	2.4092	4.6596	4.6205	4.8435	4.8448	7.0790	6.7624	6.7586
H8	1.0931	2.1503	3.2283	4.5469	5.6544	6.9927	1.7688		1.7552	2.5804	3.4894	5.0352	4.6368	5.5595	5.8664	7.8065	7.0948	7.3342
H9	1.0931	2.1501	3.2316	4.5381	5.2346	6.6540	1.7690	1.7552		2.5783	3.4923	5.3198	4.6611	4.8281	5.4323	7.2873	6.7796	7.2205
H10	2.2122	1.0880	2.0886	2.7264	3.7992	4.9093	3.1022	2.5804	2.5783		3.0526	3.5040	2.3873	3.6202	4.4195	5.7562	4.7713	5.4025
H11	2.7278	2.0914	1.0891	2.2085	2.8711	4.2797	2.4092	3.4894	3.4923	3.0526		2.5495	3.0895	3.1923	2.6446	4.9752	4.8258	4.4763
H12	4.5428	3.2343	2.1364	1.0964	2.1492	2.7404	4.6596	5.0352	5.3198	3.5040	2.5495		1.7591	3.0486	2.5039	3.7480	3.0900	2.5479
H13	4.1317	2.6344	2.1325	1.0947	2.1607	2.7772	4.6205	4.6368	4.6611	2.3873	3.0895	1.7591		2.4945	3.0598	3.7791	2.5872	3.1365
H14	4.6452	3.4679	2.7444	2.1507	1.0936	2.1623	4.8435	5.5595	4.8281	3.6202	3.1923	3.0486	2.4945		1.7528	2.5109	2.5210	3.0729
H15	4.9821	3.9188	2.7266	2.1558	1.0944	2.1586	4.8448	5.8664	5.4323	4.4195	2.6446	2.5039	3.0598	1.7528		2.5059	3.0705	2.5169
H16	6.9711	5.6767	4.6840	3.4939	2.1782	1.0912	7.0790	7.8065	7.2873	5.7562	4.9752	3.7480	3.7791	2.5109	2.5059		1.7646	1.7649
H17	6.4194	4.9728	4.1941	2.7959	2.1699	1.0920	6.7624	7.0948	6.7796	4.7713	4.8258	3.0900	2.5872	2.5210	3.0705	1.7646		1.7631
H18	6.6640	5.2948	4.1784	2.7971	2.1700	1.0920	6.7586	7.3342	7.2205	5.4025	4.4763	2.5479	3.1365	3.0729	2.5169	1.7649	1.7631

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.713		C1	C2	H10	116.726
C2	C1	H7	111.111		C2	C1	H8	111.211
C2	C1	H9	111.196		C2	C3	C4	124.845
C2	C3	H11	118.745		C3	C2	H10	118.561
C3	C4	C5	112.116		C3	C4	H12	109.955
C3	C4	H13	109.747		C4	C3	H11	116.390
C4	C5	C6	112.238		C4	C5	H14	108.816
C4	C5	H15	109.164		C5	C4	H12	108.541
C5	C4	H13	109.530		C5	C6	H16	111.571
C5	C6	H17	110.859		C5	C6	H18	110.866
C6	C5	H14	110.162		C6	C5	H15	109.817
H7	C1	H8	108.166		H7	C1	H9	108.181
H8	C1	H9	106.802		H12	C4	H13	106.801
H14	C5	H15	106.469		H16	C6	H17	107.850
H16	C6	H18	107.876		H17	C6	H18	107.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability