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

Vibrational Frequencies calculated at MP2/cc-pVDZ

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

Geometric Data calculated at MP2/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-235.046937
Energy at 298.15K	-235.059170
HF Energy	-234.196545
Nuclear repulsion energy	225.575312

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/cc-pVDZ

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	3186	3035	37.69
2	A	3177	3026	28.71
3	A	3173	3022	42.48
4	A	3171	3021	5.89
5	A	3167	3017	12.13
6	A	3154	3004	17.60
7	A	3135	2986	22.61
8	A	3113	2965	3.18
9	A	3077	2931	12.85
10	A	3076	2930	49.83
11	A	3071	2925	32.44
12	A	3057	2912	21.80
13	A	1738	1656	0.53
14	A	1504	1432	4.56
15	A	1496	1425	5.75
16	A	1490	1419	8.69
17	A	1487	1417	0.91
18	A	1477	1407	5.64
19	A	1471	1401	1.69
20	A	1411	1344	1.75
21	A	1411	1344	1.01
22	A	1388	1322	1.10
23	A	1335	1272	0.84
24	A	1327	1264	0.37
25	A	1312	1250	0.12
26	A	1282	1221	6.11
27	A	1250	1190	1.14
28	A	1184	1128	0.08
29	A	1126	1072	1.96
30	A	1119	1066	1.20
31	A	1082	1030	0.39
32	A	1059	1009	0.84
33	A	1043	994	4.89
34	A	1000	952	27.86
35	A	932	888	5.33
36	A	912	868	1.36
37	A	872	830	0.43
38	A	769	732	0.30
39	A	749	714	1.74
40	A	533	507	0.11
41	A	391	372	1.14
42	A	310	295	0.73
43	A	287	273	1.14
44	A	259	247	0.02
45	A	208	198	0.73
46	A	145	138	0.27
47	A	94	90	0.04
48	A	77	73	0.20

Unscaled Zero Point Vibrational Energy (zpe) 36542.2 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 34806.5 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/cc-pVDZ

A	B	C
0.48061	0.04020	0.03978

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.181	0.227	-0.166
C2	1.797	-0.357	-0.245
C3	0.739	0.074	0.475
C4	-0.652	-0.494	0.380
C5	-1.669	0.528	-0.152
C6	-3.090	-0.037	-0.214
H7	3.220	1.061	0.553
H8	3.917	-0.534	0.148
H9	3.510	0.605	-1.150
H10	1.648	-1.197	-0.939
H11	0.882	0.916	1.170
H12	-0.985	-0.837	1.379
H13	-0.645	-1.384	-0.277
H14	-1.349	0.860	-1.157
H15	-1.652	1.426	0.494
H16	-3.806	0.709	-0.600
H17	-3.134	-0.920	-0.874
H18	-3.434	-0.349	0.787

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5045	2.5296	3.9377	4.8596	6.2771	1.1023	1.1044	1.1044	2.2306	2.7471	4.5690	4.1522	4.6794	5.0230	7.0164	6.4569	6.7079
C2	1.5045		1.3501	2.5301	3.5784	4.8976	2.1616	2.1640	2.1637	1.1001	2.1115	3.2563	2.6484	3.4935	3.9518	5.7136	5.0021	5.3312
C3	2.5296	1.3501		1.5048	2.5298	3.8925	2.6712	3.2527	3.2564	2.1077	1.1010	2.1489	2.1458	2.7638	2.7468	4.7129	4.2197	4.2056
C4	3.9377	2.5301	1.5048		1.5369	2.5514	4.1754	4.5751	4.5678	2.7424	2.2279	1.1078	1.1061	2.1628	2.1678	3.5146	2.8132	2.8156
C5	4.8596	3.5784	2.5298	1.5369		1.5303	4.9684	5.6947	5.2751	3.8209	2.8996	2.1619	2.1726	1.1055	1.1063	2.1901	2.1824	2.1828
C6	6.2771	4.8976	3.8925	2.5514	1.5303		6.4507	7.0348	6.6971	4.9319	4.3131	2.7585	2.7931	2.1739	2.1701	1.1025	1.1037	1.1037
H7	1.1023	2.1616	2.6712	4.1754	4.9684	6.4507		1.7873	1.7874	3.1301	2.4222	4.6867	4.6474	4.8818	4.8857	7.1280	6.8065	6.8054
H8	1.1044	2.1640	3.2527	4.5751	5.6947	7.0348	1.7873		1.7743	2.6023	3.5159	5.0640	4.6599	5.6012	5.9143	7.8579	7.1352	7.3813
H9	1.1044	2.1637	3.2564	4.5678	5.2751	6.6971	1.7874	1.7743		2.6001	3.5195	5.3555	4.6880	4.8649	5.4791	7.3367	6.8220	7.2717
H10	2.2306	1.1001	2.1077	2.7424	3.8209	4.9319	3.1301	2.6023	2.6001		3.0823	3.5262	2.3933	3.6410	4.4523	5.7867	4.7900	5.4334
H11	2.7471	2.1115	1.1010	2.2279	2.8996	4.3131	2.4222	3.5159	3.5195	3.0823		2.5695	3.1166	3.2234	2.6717	5.0148	4.8657	4.5136
H12	4.5690	3.2563	2.1489	1.1078	2.1619	2.7585	4.6867	5.0640	5.3555	3.5262	2.5695		1.7766	3.0722	2.5197	3.7759	3.1139	2.5658
H13	4.1522	2.6484	2.1458	1.1061	2.1726	2.7931	4.6474	4.6599	4.6880	2.3933	3.1166	1.7766		2.5106	3.0828	3.8045	2.6013	3.1595
H14	4.6794	3.4935	2.7638	2.1628	1.1055	2.1739	4.8818	5.6012	4.8649	3.6410	3.2234	3.0722	2.5106		1.7708	2.5238	2.5371	3.0965
H15	5.0230	3.9518	2.7468	2.1678	1.1063	2.1701	4.8857	5.9143	5.4791	4.4523	2.6717	2.5197	3.0828	1.7708		2.5197	3.0938	2.5323
H16	7.0164	5.7136	4.7129	3.5146	2.1901	1.1025	7.1280	7.8579	7.3367	5.7867	5.0148	3.7759	3.8045	2.5238	2.5197		1.7833	1.7836
H17	6.4569	5.0021	4.2197	2.8132	2.1824	1.1037	6.8065	7.1352	6.8220	4.7900	4.8657	3.1139	2.6013	2.5371	3.0938	1.7833		1.7819
H18	6.7079	5.3312	4.2056	2.8156	2.1828	1.1037	6.8054	7.3813	7.2717	5.4334	4.5136	2.5658	3.1595	3.0965	2.5323	1.7836	1.7819

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.699		C1	C2	H10	116.980
C2	C1	H7	111.101		C2	C1	H8	111.162
C2	C1	H9	111.141		C2	C3	C4	124.718
C2	C3	H11	118.607		C3	C2	H10	118.321
C3	C4	C5	112.537		C3	C4	H12	109.735
C3	C4	H13	109.598		C4	C3	H11	116.659
C4	C5	C6	112.571		C4	C5	H14	108.767
C4	C5	H15	109.106		C5	C4	H12	108.566
C5	C4	H13	109.497		C5	C6	H16	111.540
C5	C6	H17	110.859		C5	C6	H18	110.888
C6	C5	H14	110.086		C6	C5	H15	109.741
H7	C1	H8	108.182		H7	C1	H9	108.190
H8	C1	H9	106.897		H12	C4	H13	106.735
H14	C5	H15	106.372		H16	C6	H17	107.858
H16	C6	H18	107.889		H17	C6	H18	107.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability