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	-615.789206
Energy at 298.15K	-615.796322
HF Energy	-615.022756
Nuclear repulsion energy	201.724570

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	3266	3266	18.88
2	A	3251	3251	3.04
3	A	3243	3243	26.57
4	A	3226	3226	5.95
5	A	3204	3204	20.10
6	A	3189	3189	18.41
7	A	3133	3133	22.87
8	A	1810	1810	5.69
9	A	1561	1561	8.69
10	A	1548	1548	2.41
11	A	1547	1547	5.53
12	A	1481	1481	2.31
13	A	1402	1402	13.85
14	A	1376	1376	2.91
15	A	1348	1348	34.90
16	A	1255	1255	1.28
17	A	1169	1169	0.52
18	A	1135	1135	2.05
19	A	1105	1105	1.23
20	A	1025	1025	29.94
21	A	987	987	6.63
22	A	919	919	1.81
23	A	822	822	21.29
24	A	739	739	30.27
25	A	503	503	1.44
26	A	366	366	1.82
27	A	281	281	1.87
28	A	203	203	0.90
29	A	160	160	1.71
30	A	85	85	0.43

Unscaled Zero Point Vibrational Energy (zpe) 22670.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22670.1 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 MP3=FULL/6-31G**

A	B	C
0.49788	0.04912	0.04738

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	-0.780	0.816	0.122
C2	0.517	0.159	0.452
C3	1.597	0.247	-0.326
C4	2.922	-0.381	-0.014
Cl5	-2.094	-0.393	-0.108
H6	-1.113	1.471	0.920
H7	-0.707	1.387	-0.797
H8	0.552	-0.405	1.375
H9	1.533	0.807	-1.252
H10	2.884	-0.924	0.927
H11	3.214	-1.077	-0.799
H12	3.704	0.373	0.056

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4914	2.4852	3.8927	1.8002	1.0852	1.0845	2.1988	2.6898	4.1354	4.5146	4.5068
C2	1.4914		1.3336	2.5075	2.7274	2.1449	2.1374	1.0823	2.0862	2.6455	3.2188	3.2185
C3	2.4852	1.3336		1.4984	3.7533	3.2246	2.6141	2.1003	1.0841	2.1438	2.1425	2.1449
C4	3.8927	2.5075	1.4984		5.0169	4.5367	4.1119	2.7470	2.2076	1.0869	1.0890	1.0891
Cl5	1.8002	2.7274	3.7533	5.0169		2.3435	2.3596	3.0335	3.9879	5.1127	5.3966	5.8514
H6	1.0852	2.1449	3.2246	4.5367	2.3435		1.7668	2.5488	3.4869	4.6597	5.3076	5.0162
H7	1.0845	2.1374	2.6141	4.1119	2.3596	1.7668		3.0846	2.3579	4.6055	4.6311	4.6064
H8	2.1988	1.0823	2.1003	2.7470	3.0335	2.5488	3.0846		3.0547	2.4311	3.5020	3.5047
H9	2.6898	2.0862	1.0841	2.2076	3.9879	3.4869	2.3579	3.0547		3.0935	2.5657	2.5722
H10	4.1354	2.6455	2.1438	1.0869	5.1127	4.6597	4.6055	2.4311	3.0935		1.7638	1.7640
H11	4.5146	3.2188	2.1425	1.0890	5.3966	5.3076	4.6311	3.5020	2.5657	1.7638		1.7533
H12	4.5068	3.2185	2.1449	1.0891	5.8514	5.0162	4.6064	3.5047	2.5722	1.7640	1.7533

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.121		C1	C2	H8	116.467
C2	C1	Cl5	111.565		C2	C1	H6	111.735
C2	C1	H7	111.166		C2	C3	C4	124.510
C2	C3	H9	118.925		C3	C2	H8	120.411
C3	C4	H10	111.043		C3	C4	H11	110.808
C3	C4	H12	111.000		C4	C3	H9	116.564
Cl5	C1	H6	105.948		Cl5	C1	H7	107.145
H6	C1	H7	109.037		H10	C4	H11	108.310
H10	C4	H12	108.323		H11	C4	H12	107.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability