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

Vibrational Frequencies calculated at MP2/3-21G*

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-233.430076
Energy at 298.15K	-233.442360
HF Energy	-232.882549
Nuclear repulsion energy	225.026639

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 MP2/3-21G*

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	3162	3008	51.88
2	A	3156	3002	43.07
3	A	3153	3000	30.59
4	A	3145	2992	7.32
5	A	3142	2989	5.82
6	A	3133	2980	20.83
7	A	3128	2975	6.57
8	A	3100	2949	4.72
9	A	3084	2934	27.59
10	A	3079	2929	18.58
11	A	3072	2922	21.41
12	A	3059	2910	15.80
13	A	1712	1628	0.35
14	A	1606	1528	4.55
15	A	1603	1525	5.60
16	A	1598	1520	7.81
17	A	1591	1513	1.59
18	A	1586	1509	6.04
19	A	1574	1497	2.17
20	A	1493	1420	2.77
21	A	1491	1418	3.77
22	A	1424	1354	1.04
23	A	1408	1339	0.95
24	A	1393	1325	0.31
25	A	1378	1311	0.19
26	A	1360	1293	1.32
27	A	1320	1256	0.03
28	A	1215	1155	0.03
29	A	1153	1097	2.57
30	A	1131	1075	0.08
31	A	1110	1056	6.85
32	A	1062	1010	3.56
33	A	1024	974	35.43
34	A	1017	967	0.79
35	A	960	914	1.61
36	A	915	870	2.56
37	A	893	849	1.37
38	A	789	750	1.07
39	A	763	725	2.60
40	A	550	523	0.18
41	A	392	373	1.37
42	A	318	303	0.64
43	A	295	280	1.08
44	A	253	241	0.02
45	A	196	186	0.86
46	A	147	139	0.35
47	A	95	90	0.02
48	A	73	69	0.19

Unscaled Zero Point Vibrational Energy (zpe) 37145.4 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35336.4 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 MP2/3-21G*

A	B	C
0.46844	0.04004	0.03961

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.189	0.255	-0.150
C2	1.790	-0.323	-0.290
C3	0.750	-0.003	0.498
C4	-0.656	-0.555	0.338
C5	-1.662	0.551	-0.091
C6	-3.104	0.000	-0.229
H7	3.223	0.971	0.679
H8	3.923	-0.536	0.045
H9	3.492	0.774	-1.068
H10	1.647	-1.049	-1.093
H11	0.888	0.726	1.300
H12	-0.998	-0.998	1.285
H13	-0.653	-1.351	-0.419
H14	-1.328	0.971	-1.048
H15	-1.643	1.361	0.649
H16	-3.798	0.791	-0.536
H17	-3.136	-0.799	-0.978
H18	-3.447	-0.410	0.727

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5207	2.5371	3.9599	4.8606	6.2991	1.0960	1.0968	1.0968	2.2287	2.7598	4.6004	4.1733	4.6611	5.0205	7.0184	6.4650	6.7272
C2	1.5207		1.3435	2.5359	3.5662	4.9050	2.1608	2.1699	2.1693	1.0912	2.1071	3.2725	2.6536	3.4598	3.9366	5.7030	4.9956	5.3356
C3	2.5371	1.3435		1.5187	2.5439	3.9221	2.6644	3.2492	3.2519	2.1041	1.0923	2.1598	2.1511	2.7672	2.7579	4.7312	4.2317	4.2230
C4	3.9599	2.5359	1.5187		1.5557	2.5739	4.1825	4.5883	4.5772	2.7557	2.2248	1.0994	1.0991	2.1688	2.1772	3.5284	2.8179	2.8220
C5	4.8606	3.5662	2.5439	1.5557		1.5498	4.9635	5.6914	5.2505	3.8091	2.9103	2.1757	2.1780	1.0966	1.0976	2.1950	2.1859	2.1866
C6	6.2991	4.9050	3.9221	2.5739	1.5498		6.4656	7.0530	6.6943	4.9416	4.3363	2.7792	2.8057	2.1834	2.1813	1.0955	1.0959	1.0959
H7	1.0960	2.1608	2.6644	4.1825	4.9635	6.4656		1.7785	1.7784	3.1150	2.4282	4.6972	4.6503	4.8681	4.8814	7.1280	6.8051	6.8121
H8	1.0968	2.1699	3.2492	4.5883	5.6914	7.0530	1.7785		1.7724	2.5957	3.5177	5.0958	4.6711	5.5716	5.9107	7.8558	7.1369	7.4027
H9	1.0968	2.1693	3.2519	4.5772	5.2505	6.6943	1.7784	1.7724		2.5940	3.5192	5.3700	4.7032	4.8244	5.4456	7.3096	6.8121	7.2649
H10	2.2287	1.0912	2.1041	2.7557	3.8091	4.9416	3.1150	2.5957	2.5940		3.0734	3.5566	2.4154	3.5964	4.4337	5.7741	4.7901	5.4469
H11	2.7598	2.1071	1.0923	2.2248	2.9103	4.3363	2.4282	3.5177	3.5192	3.0734		2.5557	3.1057	3.2377	2.6890	5.0335	4.8685	4.5183
H12	4.6004	3.2725	2.1598	1.0994	2.1757	2.7792	4.6972	5.0958	5.3700	3.5566	2.5557		1.7742	3.0704	2.5264	3.7887	3.1190	2.5795
H13	4.1733	2.6536	2.1511	1.0991	2.1780	2.8057	4.6503	4.6711	4.7032	2.4154	3.1057	1.7742		2.4991	3.0782	3.8069	2.6038	3.1636
H14	4.6611	3.4598	2.7672	2.1688	1.0966	2.1834	4.8681	5.5716	4.8244	3.5964	3.2377	3.0704	2.4991		1.7691	2.5288	2.5305	3.0903
H15	5.0205	3.9366	2.7579	2.1772	1.0976	2.1813	4.8814	5.9107	5.4456	4.4337	2.6890	2.5264	3.0782	1.7691		2.5252	3.0886	2.5297
H16	7.0184	5.7030	4.7312	3.5284	2.1950	1.0955	7.1280	7.8558	7.3096	5.7741	5.0335	3.7887	3.8069	2.5288	2.5252		1.7777	1.7781
H17	6.4650	4.9956	4.2317	2.8179	2.1859	1.0959	6.8051	7.1369	6.8121	4.7901	4.8685	3.1190	2.6038	2.5305	3.0886	1.7777		1.7769
H18	6.7272	5.3356	4.2230	2.8220	2.1866	1.0959	6.8121	7.4027	7.2649	5.4469	4.5183	2.5795	3.1636	3.0903	2.5297	1.7781	1.7769

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.589		C1	C2	H10	116.181
C2	C1	H7	110.279		C2	C1	H8	110.962
C2	C1	H9	110.909		C2	C3	C4	124.629
C2	C3	H11	119.427		C3	C2	H10	119.229
C3	C4	C5	111.667		C3	C4	H12	110.134
C3	C4	H13	109.468		C4	C3	H11	115.917
C4	C5	C6	111.955		C4	C5	H14	108.466
C4	C5	H15	109.060		C5	C4	H12	108.838
C5	C4	H13	109.032		C5	C6	H16	110.989
C5	C6	H17	110.243		C5	C6	H18	110.296
C6	C5	H14	110.001		C6	C5	H15	109.783
H7	C1	H8	108.397		H7	C1	H9	108.395
H8	C1	H9	107.804		H12	C4	H13	107.607
H14	C5	H15	107.459		H16	C6	H17	108.437
H16	C6	H18	108.469		H17	C6	H18	108.332

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability