All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

Vibrational Frequencies calculated at MP3=FULL/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/6-311G**

	hartrees
Energy at 0K	-615.972771
Energy at 298.15K	-615.979878
HF Energy	-615.075637
Nuclear repulsion energy	201.548607

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 MP3=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	3214	3214	18.29
2	A	3200	3200	2.72
3	A	3188	3188	23.37
4	A	3168	3168	8.21
5	A	3145	3145	8.53
6	A	3145	3145	29.39
7	A	3081	3081	23.00
8	A	1778	1778	6.61
9	A	1519	1519	11.53
10	A	1503	1503	6.81
11	A	1502	1502	3.08
12	A	1445	1445	2.77
13	A	1384	1384	25.14
14	A	1349	1349	3.63
15	A	1329	1329	18.50
16	A	1242	1242	1.70
17	A	1156	1156	0.88
18	A	1123	1123	1.68
19	A	1083	1083	1.47
20	A	1007	1007	37.70
21	A	973	973	7.54
22	A	908	908	1.77
23	A	818	818	23.63
24	A	738	738	29.01
25	A	500	500	1.35
26	A	365	365	1.62
27	A	279	279	1.99
28	A	202	202	0.90
29	A	159	159	1.70
30	A	86	86	0.42

Unscaled Zero Point Vibrational Energy (zpe) 22293.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22293.7 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 MP3=FULL/6-311G**

A	B	C
0.48936	0.04928	0.04750

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

Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.787	0.825	0.113
C2	0.514	0.173	0.454
C3	1.593	0.243	-0.330
C4	2.920	-0.384	-0.010
Cl5	-2.087	-0.400	-0.105
H6	-1.126	1.485	0.911
H7	-0.713	1.386	-0.817
H8	0.548	-0.375	1.393
H9	1.523	0.789	-1.270
H10	2.885	-0.911	0.946
H11	3.208	-1.098	-0.788
H12	3.708	0.375	0.042

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4946	2.4896	3.9015	1.7991	1.0897	1.0890	2.2049	2.6931	4.1466	4.5244	4.5176
C2	1.4946		1.3353	2.5133	2.7210	2.1491	2.1429	1.0876	2.0907	2.6535	3.2275	3.2264
C3	2.4896	1.3353		1.5027	3.7421	3.2361	2.6190	2.1071	1.0895	2.1521	2.1491	2.1512
C4	3.9015	2.5133	1.5027		5.0080	4.5511	4.1211	2.7558	2.2169	1.0927	1.0948	1.0949
Cl5	1.7991	2.7210	3.7421	5.0080		2.3470	2.3635	3.0307	3.9753	5.1075	5.3840	5.8477
H6	1.0897	2.1491	3.2361	4.5511	2.3470		1.7799	2.5485	3.5018	4.6723	5.3237	5.0346
H7	1.0890	2.1429	2.6190	4.1211	2.3635	1.7799		3.0946	2.3584	4.6188	4.6415	4.6150
H8	2.2049	1.0876	2.1071	2.7558	3.0307	2.5485	3.0946		3.0654	2.4387	3.5145	3.5168
H9	2.6931	2.0907	1.0895	2.2169	3.9753	3.5018	2.3584	3.0654		3.1077	2.5748	2.5815
H10	4.1466	2.6535	2.1521	1.0927	5.1075	4.6723	4.6188	2.4387	3.1077		1.7744	1.7744
H11	4.5244	3.2275	2.1491	1.0948	5.3840	5.3237	4.6415	3.5145	2.5748	1.7744		1.7637
H12	4.5176	3.2264	2.1512	1.0949	5.8477	5.0346	4.6150	3.5168	2.5815	1.7744	1.7637

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.124		C1	C2	H8	116.380
C2	C1	Cl5	111.065		C2	C1	H6	111.564
C2	C1	H7	111.113		C2	C3	C4	124.541
C2	C3	H9	118.788		C3	C2	H8	120.496
C3	C4	H10	111.051		C3	C4	H11	110.680
C3	C4	H12	110.848		C4	C3	H9	116.671
Cl5	C1	H6	106.048		Cl5	C1	H7	107.274
H6	C1	H7	109.566		H10	C4	H11	108.413
H10	C4	H12	108.413		H11	C4	H12	107.310

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability