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

Vibrational Frequencies calculated at MP3=FULL/6-31G

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/6-31G

	hartrees
Energy at 0K	-615.376898
Energy at 298.15K	-615.383904
HF Energy	-614.930589
Nuclear repulsion energy	197.080654

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/6-31G

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	3202	3202	11.67
2	A	3168	3168	12.27
3	A	3143	3143	31.81
4	A	3131	3131	13.27
5	A	3119	3119	10.54
6	A	3104	3104	24.56
7	A	3042	3042	24.89
8	A	1760	1760	6.89
9	A	1563	1563	9.92
10	A	1546	1546	7.59
11	A	1544	1544	4.93
12	A	1491	1491	4.08
13	A	1397	1397	2.81
14	A	1378	1378	0.11
15	A	1330	1330	45.25
16	A	1236	1236	2.45
17	A	1149	1149	0.77
18	A	1121	1121	0.64
19	A	1115	1115	4.83
20	A	1007	1007	37.19
21	A	984	984	9.55
22	A	900	900	2.11
23	A	810	810	7.51
24	A	644	644	55.91
25	A	500	500	2.23
26	A	345	345	3.10
27	A	282	282	2.00
28	A	195	195	1.22
29	A	153	153	1.93
30	A	83	83	0.65

Unscaled Zero Point Vibrational Energy (zpe) 22220.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22220.2 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/6-31G

A	B	C
0.45490	0.04731	0.04545

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

Geometric Data calculated at MP3=FULL/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.751	0.882	0.072
C2	0.547	0.238	0.455
C3	1.626	0.209	-0.356
C4	2.960	-0.411	0.009
Cl5	-2.148	-0.422	-0.083
H6	-1.128	1.577	0.827
H7	-0.703	1.366	-0.907
H8	0.587	-0.217	1.448
H9	1.559	0.657	-1.353
H10	2.926	-0.841	1.021
H11	3.227	-1.213	-0.696
H12	3.768	0.337	-0.020

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4985	2.5074	3.9306	1.9169	1.0929	1.0937	2.2115	2.7244	4.1702	4.5612	4.5528
C2	1.4985		1.3498	2.5384	2.8262	2.1760	2.1651	1.0932	2.1142	2.6731	3.2578	3.2573
C3	2.5074	1.3498		1.5158	3.8360	3.2943	2.6581	2.1244	1.0958	2.1652	2.1681	2.1719
C4	3.9306	2.5384	1.5158		5.1090	4.6184	4.1729	2.7816	2.2270	1.1000	1.1012	1.1013
Cl5	1.9169	2.8262	3.8360	5.1090		2.4218	2.4422	3.1414	4.0647	5.2096	5.4673	5.9647
H6	1.0929	2.1760	3.2943	4.6184	2.4218		1.7977	2.5582	3.5806	4.7240	5.3913	5.1205
H7	1.0937	2.1651	2.6581	4.1729	2.4422	1.7977		3.1170	2.4123	4.6643	4.7049	4.6724
H8	2.2115	1.0932	2.1244	2.7816	3.1414	2.5582	3.1170		3.0913	2.4579	3.5437	3.5465
H9	2.7244	2.1142	1.0958	2.2270	4.0647	3.5806	2.4123	3.0913		3.1225	2.5900	2.5997
H10	4.1702	2.6731	2.1652	1.1000	5.2096	4.7240	4.6643	2.4579	3.1225		1.7830	1.7835
H11	4.5612	3.2578	2.1681	1.1012	5.4673	5.3913	4.7049	3.5437	2.5900	1.7830		1.7757
H12	4.5528	3.2573	2.1719	1.1013	5.9647	5.1205	4.6724	3.5465	2.5997	1.7835	1.7757

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.273		C1	C2	H8	116.270
C2	C1	Cl5	111.088		C2	C1	H6	113.291
C2	C1	H7	112.346		C2	C3	C4	124.606
C2	C3	H9	119.292		C3	C2	H8	120.456
C3	C4	H10	110.738		C3	C4	H11	110.893
C3	C4	H12	111.187		C4	C3	H9	116.102
Cl5	C1	H6	103.753		Cl5	C1	H7	105.118
H6	C1	H7	110.605		H10	C4	H11	108.198
H10	C4	H12	108.236		H11	C4	H12	107.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability