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

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.392039
Energy at 298.15K	-235.404370
HF Energy	-234.263315
Nuclear repulsion energy	228.370053

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/cc-pVTZ

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	3190	3029	28.32
2	A	3177	3016	18.03
3	A	3164	3004	27.07
4	A	3163	3003	6.75
5	A	3158	2998	37.86
6	A	3140	2981	14.18
7	A	3124	2966	17.10
8	A	3100	2943	6.83
9	A	3089	2933	40.98
10	A	3086	2930	11.04
11	A	3080	2924	27.24
12	A	3064	2909	18.74
13	A	1745	1657	0.49
14	A	1532	1454	6.39
15	A	1527	1450	6.77
16	A	1519	1442	10.07
17	A	1515	1439	1.03
18	A	1506	1430	6.16
19	A	1496	1420	2.07
20	A	1423	1351	1.60
21	A	1422	1350	3.96
22	A	1395	1324	0.87
23	A	1355	1286	1.32
24	A	1344	1276	0.44
25	A	1330	1262	0.10
26	A	1300	1235	2.66
27	A	1264	1200	0.51
28	A	1196	1135	0.05
29	A	1135	1077	1.31
30	A	1122	1066	2.45
31	A	1083	1028	0.49
32	A	1082	1027	1.70
33	A	1055	1001	5.79
34	A	1025	973	34.08
35	A	939	891	5.28
36	A	920	873	1.70
37	A	884	839	0.30
38	A	800	760	0.17
39	A	757	719	2.07
40	A	536	509	0.12
41	A	395	375	1.22
42	A	311	296	0.78
43	A	290	275	1.21
44	A	262	249	0.04
45	A	218	207	0.72
46	A	149	142	0.29
47	A	93	88	0.06
48	A	79	75	0.21

Unscaled Zero Point Vibrational Energy (zpe) 36768.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34907.9 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/cc-pVTZ

A	B	C
0.49235	0.04114	0.04071

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.145	0.231	-0.157
C2	1.774	-0.343	-0.254
C3	0.732	0.051	0.474
C4	-0.645	-0.502	0.361
C5	-1.648	0.529	-0.138
C6	-3.057	-0.027	-0.211
H7	3.182	1.024	0.583
H8	3.870	-0.529	0.121
H9	3.466	0.642	-1.112
H10	1.627	-1.141	-0.968
H11	0.877	0.850	1.188
H12	-0.980	-0.866	1.333
H13	-0.640	-1.358	-0.312
H14	-1.331	0.879	-1.118
H15	-1.626	1.394	0.522
H16	-3.762	0.715	-0.571
H17	-3.098	-0.881	-0.882
H18	-3.391	-0.360	0.768

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4893	2.5007	3.8948	4.8019	6.2075	1.0853	1.0874	1.0874	2.2010	2.7087	4.5209	4.1080	4.6236	4.9575	6.9364	6.3827	6.6270
C2	1.4893		1.3310	2.5011	3.5336	4.8419	2.1332	2.1374	2.1376	1.0807	2.0757	3.2211	2.6195	3.4475	3.8968	5.6458	4.9423	5.2650
C3	2.5007	1.3310		1.4881	2.5032	3.8512	2.6383	3.2111	3.2155	2.0736	1.0818	2.1232	2.1178	2.7341	2.7144	4.6616	4.1686	4.1533
C4	3.8948	2.5011	1.4881		1.5227	2.5242	4.1257	4.5218	4.5141	2.7080	2.1977	1.0905	1.0888	2.1364	2.1416	3.4741	2.7762	2.7793
C5	4.8019	3.5336	2.5032	1.5227		1.5169	4.9081	5.6248	5.2069	3.7683	2.8697	2.1343	2.1467	1.0874	1.0881	2.1664	2.1556	2.1558
C6	6.2075	4.8419	3.8512	2.5242	1.5169		6.3764	6.9536	6.6187	4.8733	4.2667	2.7208	2.7611	2.1493	2.1461	1.0853	1.0865	1.0865
H7	1.0853	2.1332	2.6383	4.1257	4.9081	6.3764		1.7605	1.7606	3.0838	2.3891	4.6315	4.5914	4.8252	4.8226	7.0461	6.7242	6.7189
H8	1.0874	2.1374	3.2111	4.5218	5.6248	6.9536	1.7605		1.7479	2.5680	3.4644	5.0107	4.6064	5.5294	5.8372	7.7644	7.0493	7.2917
H9	1.0874	2.1376	3.2155	4.5141	5.2069	6.6187	1.7606	1.7479		2.5655	3.4692	5.2929	4.6366	4.8031	5.4004	7.2487	6.7426	7.1797
H10	2.2010	1.0807	2.0736	2.7080	3.7683	4.8733	3.0838	2.5680	2.5655		3.0290	3.4877	2.3696	3.5846	4.3849	5.7133	4.7329	5.3661
H11	2.7087	2.0757	1.0818	2.1977	2.8697	4.2667	2.3891	3.4644	3.4692	3.0290		2.5326	3.0707	3.1927	2.6467	4.9634	4.8047	4.4557
H12	4.5209	3.2211	2.1232	1.0905	2.1343	2.7208	4.6315	5.0107	5.2929	3.4877	2.5326		1.7506	3.0285	2.4867	3.7238	3.0649	2.5273
H13	4.1080	2.6195	2.1178	1.0888	2.1467	2.7611	4.5914	4.6064	4.6366	2.3696	3.0707	1.7506		2.4757	3.0405	3.7569	2.5682	3.1191
H14	4.6236	3.4475	2.7341	2.1364	1.0874	2.1493	4.8252	5.5294	4.8031	3.5846	3.1927	3.0285	2.4757		1.7440	2.4969	2.5047	3.0543
H15	4.9575	3.8968	2.7144	2.1416	1.0881	2.1461	4.8226	5.8372	5.4004	4.3849	2.6467	2.4867	3.0405	1.7440		2.4938	3.0521	2.5001
H16	6.9364	5.6458	4.6616	3.4741	2.1664	1.0853	7.0461	7.7644	7.2487	5.7133	4.9634	3.7238	3.7569	2.4969	2.4938		1.7565	1.7568
H17	6.3827	4.9423	4.1686	2.7762	2.1556	1.0865	6.7242	7.0493	6.7426	4.7329	4.8047	3.0649	2.5682	2.5047	3.0521	1.7565		1.7545
H18	6.6270	5.2650	4.1533	2.7793	2.1558	1.0865	6.7189	7.2917	7.1797	5.3661	4.4557	2.5273	3.1191	3.0543	2.5001	1.7568	1.7545

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.832		C1	C2	H10	116.947
C2	C1	H7	110.924		C2	C1	H8	111.139
C2	C1	H9	111.153		C2	C3	C4	124.960
C2	C3	H11	118.341		C3	C2	H10	118.221
C3	C4	C5	112.483		C3	C4	H12	109.897
C3	C4	H13	109.572		C4	C3	H11	116.680
C4	C5	C6	112.288		C4	C5	H14	108.725
C4	C5	H15	109.088		C5	C4	H12	108.383
C5	C4	H13	109.450		C5	C6	H16	111.646
C5	C6	H17	110.705		C5	C6	H18	110.719
C6	C5	H14	110.145		C6	C5	H15	109.847
H7	C1	H8	108.244		H7	C1	H9	108.254
H8	C1	H9	106.973		H12	C4	H13	106.893
H14	C5	H15	106.574		H16	C6	H17	107.953
H16	C6	H18	107.979		H17	C6	H18	107.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability