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

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.155952
Energy at 298.15K	-235.168201
HF Energy	-234.220210
Nuclear repulsion energy	226.804082

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/6-311G*

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	3176	3008	46.46
2	A	3165	2998	33.13
3	A	3164	2997	52.23
4	A	3161	2994	5.48
5	A	3156	2989	12.07
6	A	3143	2976	19.70
7	A	3132	2966	16.72
8	A	3108	2944	3.71
9	A	3078	2916	39.99
10	A	3075	2912	25.07
11	A	3070	2907	30.44
12	A	3058	2896	19.32
13	A	1738	1646	0.60
14	A	1546	1464	10.91
15	A	1541	1459	8.29
16	A	1535	1454	13.31
17	A	1531	1450	1.26
18	A	1521	1440	1.01
19	A	1519	1439	9.57
20	A	1451	1374	3.56
21	A	1447	1371	5.91
22	A	1410	1336	0.44
23	A	1369	1297	0.93
24	A	1358	1286	0.55
25	A	1339	1268	0.16
26	A	1311	1242	1.17
27	A	1279	1211	0.14
28	A	1202	1139	0.05
29	A	1138	1077	2.06
30	A	1125	1065	0.97
31	A	1086	1029	2.36
32	A	1082	1025	0.34
33	A	1063	1007	5.65
34	A	987	935	41.50
35	A	946	896	4.92
36	A	921	872	2.88
37	A	887	840	0.34
38	A	771	730	0.62
39	A	744	704	2.39
40	A	543	514	0.15
41	A	394	373	1.45
42	A	316	299	0.85
43	A	290	275	1.41
44	A	251	238	0.03
45	A	200	189	0.71
46	A	147	139	0.39
47	A	93	88	0.04
48	A	78	73	0.22

Unscaled Zero Point Vibrational Energy (zpe) 36820.6 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34872.8 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/6-311G*

A	B	C
0.48427	0.04060	0.04018

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.165	0.232	-0.163
C2	1.785	-0.348	-0.253
C3	0.737	0.056	0.478
C4	-0.649	-0.505	0.369
C5	-1.659	0.530	-0.137
C6	-3.077	-0.028	-0.217
H7	3.206	1.036	0.575
H8	3.897	-0.530	0.123
H9	3.487	0.638	-1.127
H10	1.639	-1.159	-0.968
H11	0.879	0.868	1.195
H12	-0.979	-0.872	1.350
H13	-0.643	-1.369	-0.305
H14	-1.336	0.880	-1.123
H15	-1.640	1.404	0.525
H16	-3.783	0.722	-0.583
H17	-3.121	-0.886	-0.893
H18	-3.422	-0.360	0.766

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4995	2.5176	3.9207	4.8330	6.2476	1.0922	1.0943	1.0943	2.2164	2.7342	4.5476	4.1334	4.6472	4.9936	6.9778	6.4261	6.6785
C2	1.4995		1.3407	2.5172	3.5562	4.8730	2.1493	2.1520	2.1519	1.0910	2.0971	3.2380	2.6347	3.4650	3.9254	5.6797	4.9769	5.3061
C3	2.5176	1.3407		1.4990	2.5183	3.8776	2.6579	3.2332	3.2367	2.0935	1.0922	2.1366	2.1331	2.7456	2.7330	4.6902	4.2012	4.1895
C4	3.9207	2.5172	1.4990		1.5320	2.5431	4.1562	4.5521	4.5436	2.7293	2.2138	1.0981	1.0964	2.1485	2.1566	3.4978	2.8015	2.8053
C5	4.8330	3.5562	2.5183	1.5320		1.5260	4.9421	5.6614	5.2407	3.7973	2.8856	2.1536	2.1607	1.0952	1.0961	2.1790	2.1712	2.1717
C6	6.2476	4.8730	3.8776	2.5431	1.5260		6.4210	6.9998	6.6596	4.9077	4.2945	2.7512	2.7810	2.1627	2.1594	1.0928	1.0934	1.0934
H7	1.0922	2.1493	2.6579	4.1562	4.9421	6.4210		1.7706	1.7706	3.1072	2.4139	4.6639	4.6230	4.8508	4.8600	7.0908	6.7730	6.7757
H8	1.0943	2.1520	3.2332	4.5521	5.6614	6.9998	1.7706		1.7590	2.5848	3.4945	5.0393	4.6361	5.5601	5.8785	7.8127	7.0994	7.3487
H9	1.0943	2.1519	3.2367	4.5436	5.2407	6.6596	1.7706	1.7590		2.5823	3.4993	5.3250	4.6643	4.8281	5.4404	7.2901	6.7847	7.2323
H10	2.2164	1.0910	2.0935	2.7293	3.7973	4.9077	3.1072	2.5848	2.5823		3.0604	3.5083	2.3853	3.6099	4.4216	5.7519	4.7683	5.4092
H11	2.7342	2.0971	1.0922	2.2138	2.8856	4.2945	2.4139	3.4945	3.4993	3.0604		2.5501	3.0940	3.2057	2.6611	4.9913	4.8406	4.4931
H12	4.5476	3.2380	2.1366	1.0981	2.1536	2.7512	4.6639	5.0393	5.3250	3.5083	2.5501		1.7608	3.0515	2.5094	3.7601	3.1012	2.5634
H13	4.1334	2.6347	2.1331	1.0964	2.1607	2.7810	4.6230	4.6361	4.6643	2.3853	3.0940	1.7608		2.4917	3.0619	3.7830	2.5922	3.1450
H14	4.6472	3.4650	2.7456	2.1485	1.0952	2.1627	4.8508	5.5601	4.8281	3.6099	3.2057	3.0515	2.4917		1.7557	2.5111	2.5216	3.0756
H15	4.9936	3.9254	2.7330	2.1566	1.0961	2.1594	4.8600	5.8785	5.4404	4.4216	2.6611	2.5094	3.0619	1.7557		2.5066	3.0732	2.5187
H16	6.9778	5.6797	4.6902	3.4978	2.1790	1.0928	7.0908	7.8127	7.2901	5.7519	4.9913	3.7601	3.7830	2.5111	2.5066		1.7662	1.7666
H17	6.4261	4.9769	4.2012	2.8015	2.1712	1.0934	6.7730	7.0994	6.7847	4.7683	4.8406	3.1012	2.5922	2.5216	3.0732	1.7662		1.7662
H18	6.6785	5.3061	4.1895	2.8053	2.1717	1.0934	6.7757	7.3487	7.2323	5.4092	4.4931	2.5634	3.1450	3.0756	2.5187	1.7666	1.7662

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.756		C1	C2	H10	116.769
C2	C1	H7	111.076		C2	C1	H8	111.168
C2	C1	H9	111.161		C2	C3	C4	124.761
C2	C3	H11	118.721		C3	C2	H10	118.474
C3	C4	C5	112.369		C3	C4	H12	109.749
C3	C4	H13	109.574		C4	C3	H11	116.503
C4	C5	C6	112.526		C4	C5	H14	108.582
C4	C5	H15	109.159		C5	C4	H12	108.809
C5	C4	H13	109.465		C5	C6	H16	111.547
C5	C6	H17	110.887		C5	C6	H18	110.926
C6	C5	H14	110.104		C6	C5	H15	109.791
H7	C1	H8	108.146		H7	C1	H9	108.153
H8	C1	H9	106.970		H12	C4	H13	106.711
H14	C5	H15	106.487		H16	C6	H17	107.777
H16	C6	H18	107.813		H17	C6	H18	107.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability