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

Vibrational Frequencies calculated at QCISD/3-21G

Rotational Constants (cm^-1) from geometry optimized at QCISD/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-233.502168
Energy at 298.15K	-233.514379
HF Energy	-232.881289
Nuclear repulsion energy	224.239593

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 QCISD/3-21G

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	3107	3011	45.73
2	A	3094	2999	22.57
3	A	3087	2992	41.48
4	A	3086	2990	32.97
5	A	3080	2985	10.42
6	A	3065	2971	23.99
7	A	3062	2968	5.33
8	A	3039	2946	4.39
9	A	3024	2931	24.71
10	A	3019	2926	23.89
11	A	3014	2921	25.14
12	A	3005	2912	15.39
13	A	1716	1664	0.26
14	A	1581	1533	4.78
15	A	1578	1529	5.06
16	A	1575	1526	7.54
17	A	1568	1520	1.46
18	A	1564	1515	5.58
19	A	1555	1507	1.87
20	A	1476	1430	3.05
21	A	1473	1428	3.36
22	A	1411	1367	0.88
23	A	1393	1350	0.79
24	A	1377	1334	0.24
25	A	1362	1320	0.17
26	A	1345	1304	1.17
27	A	1303	1263	0.03
28	A	1199	1162	0.04
29	A	1138	1103	1.92
30	A	1115	1081	0.03
31	A	1096	1063	6.03
32	A	1046	1013	2.48
33	A	1004	974	33.29
34	A	999	968	0.99
35	A	948	919	1.31
36	A	903	875	1.95
37	A	880	853	1.35
38	A	782	758	0.92
39	A	753	730	2.41
40	A	544	527	0.15
41	A	387	376	1.16
42	A	315	305	0.53
43	A	290	281	1.03
44	A	246	239	0.02
45	A	189	183	0.74
46	A	144	139	0.31
47	A	93	90	0.01
48	A	70	68	0.16

Unscaled Zero Point Vibrational Energy (zpe) 36548.8 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 35423.1 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 QCISD/3-21G

A	B	C
0.46994	0.03969	0.03925

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.204	0.246	-0.157
C2	1.799	-0.341	-0.271
C3	0.753	0.029	0.488
C4	-0.657	-0.537	0.357
C5	-1.673	0.549	-0.117
C6	-3.118	-0.016	-0.223
H7	3.235	1.016	0.629
H8	3.937	-0.536	0.094
H9	3.514	0.707	-1.108
H10	1.664	-1.117	-1.031
H11	0.884	0.809	1.246
H12	-0.993	-0.940	1.327
H13	-0.655	-1.369	-0.366
H14	-1.346	0.933	-1.095
H15	-1.655	1.393	0.592
H16	-3.821	0.760	-0.561
H17	-3.150	-0.850	-0.940
H18	-3.456	-0.389	0.756

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5272	2.5432	3.9732	4.8867	6.3280	1.1000	1.1010	1.1010	2.2351	2.7690	4.6073	4.1887	4.6964	5.0479	7.0549	6.4948	6.7517
C2	1.5272		1.3439	2.5427	3.5875	4.9279	2.1710	2.1777	2.1772	1.0947	2.1124	3.2727	2.6623	3.4915	3.9593	5.7334	5.0192	5.3539
C3	2.5432	1.3439		1.5256	2.5540	3.9365	2.6743	3.2572	3.2599	2.1097	1.0957	2.1669	2.1607	2.7801	2.7691	4.7490	4.2479	4.2381
C4	3.9732	2.5427	1.5256		1.5602	2.5813	4.1993	4.6015	4.5928	2.7662	2.2311	1.1033	1.1026	2.1774	2.1844	3.5396	2.8271	2.8303
C5	4.8867	3.5875	2.5540	1.5602		1.5552	4.9865	5.7178	5.2838	3.8405	2.9094	2.1825	2.1855	1.1007	1.1017	2.2030	2.1943	2.1949
C6	6.3280	4.9279	3.9365	2.5813	1.5552		6.4927	7.0812	6.7303	4.9734	4.3427	2.7879	2.8137	2.1909	2.1887	1.0997	1.1003	1.1004
H7	1.1000	2.1710	2.6743	4.1993	4.9865	6.4927		1.7853	1.7853	3.1262	2.4396	4.7109	4.6702	4.8956	4.9045	7.1598	6.8342	6.8378
H8	1.1010	2.1777	3.2572	4.6015	5.7178	7.0812	1.7853		1.7796	2.6015	3.5295	5.0980	4.6894	5.6107	5.9357	7.8920	7.1681	7.4232
H9	1.1010	2.1772	3.2599	4.5928	5.2838	6.7303	1.7853	1.7796		2.5996	3.5312	5.3814	4.7163	4.8659	5.4842	7.3555	6.8454	7.2974
H10	2.2351	1.0947	2.1097	2.7662	3.8405	4.9734	3.1262	2.6015	2.5996		3.0832	3.5573	2.4256	3.6424	4.4662	5.8159	4.8217	5.4709
H11	2.7690	2.1124	1.0957	2.2311	2.9094	4.3427	2.4396	3.5295	3.5312	3.0832		2.5672	3.1167	3.2360	2.6860	5.0400	4.8790	4.5287
H12	4.6073	3.2727	2.1669	1.1033	2.1825	2.7879	4.7109	5.0980	5.3814	3.5573	2.5672		1.7795	3.0819	2.5337	3.8009	3.1305	2.5869
H13	4.1887	2.6623	2.1607	1.1026	2.1855	2.8137	4.6702	4.6894	4.7163	2.4256	3.1167	1.7795		2.5109	3.0891	3.8194	2.6116	3.1717
H14	4.6964	3.4915	2.7801	2.1774	1.1007	2.1909	4.8956	5.6107	4.8659	3.6424	3.2360	3.0819	2.5109		1.7753	2.5372	2.5402	3.1018
H15	5.0479	3.9593	2.7691	2.1844	1.1017	2.1887	4.9045	5.9357	5.4842	4.4662	2.6860	2.5337	3.0891	1.7753		2.5338	3.1002	2.5388
H16	7.0549	5.7334	4.7490	3.5396	2.2030	1.0997	7.1598	7.8920	7.3555	5.8159	5.0400	3.8009	3.8194	2.5372	2.5338		1.7848	1.7851
H17	6.4948	5.0192	4.2479	2.8271	2.1943	1.1003	6.8342	7.1681	6.8454	4.8217	4.8790	3.1305	2.6116	2.5402	3.1002	1.7848		1.7838
H18	6.7517	5.3539	4.2381	2.8303	2.1949	1.1004	6.8378	7.4232	7.2974	5.4709	4.5287	2.5869	3.1717	3.1018	2.5388	1.7851	1.7838

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.575		C1	C2	H10	115.980
C2	C1	H7	110.396		C2	C1	H8	110.863
C2	C1	H9	110.824		C2	C3	C4	124.656
C2	C3	H11	119.620		C3	C2	H10	119.445
C3	C4	C5	111.715		C3	C4	H12	109.990
C3	C4	H13	109.542		C4	C3	H11	115.704
C4	C5	C6	111.904		C4	C5	H14	108.592
C4	C5	H15	109.078		C5	C4	H12	108.840
C5	C4	H13	109.105		C5	C6	H16	110.988
C5	C6	H17	110.268		C5	C6	H18	110.308
C6	C5	H14	109.978		C6	C5	H15	109.750
H7	C1	H8	108.415		H7	C1	H9	108.416
H8	C1	H9	107.833		H12	C4	H13	107.551
H14	C5	H15	107.425		H16	C6	H17	108.437
H16	C6	H18	108.463		H17	C6	H18	108.301

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability