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	-615.915983
Energy at 298.15K	-615.923067
HF Energy	-615.064669
Nuclear repulsion energy	201.444694

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	3203	3203	17.96
2	A	3189	3189	3.41
3	A	3177	3177	24.38
4	A	3158	3158	6.37
5	A	3135	3135	16.13
6	A	3134	3134	20.19
7	A	3072	3072	21.62
8	A	1782	1782	7.15
9	A	1532	1532	15.58
10	A	1519	1519	3.60
11	A	1517	1517	10.83
12	A	1461	1461	4.47
13	A	1392	1392	18.54
14	A	1362	1362	3.91
15	A	1339	1339	19.69
16	A	1247	1247	2.30
17	A	1160	1160	0.84
18	A	1126	1126	2.20
19	A	1090	1090	0.71
20	A	996	996	44.08
21	A	979	979	9.93
22	A	911	911	1.79
23	A	816	816	22.27
24	A	733	733	32.79
25	A	503	503	1.53
26	A	365	365	1.78
27	A	282	282	2.24
28	A	196	196	1.13
29	A	158	158	1.69
30	A	84	84	0.46

Unscaled Zero Point Vibrational Energy (zpe) 22308.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22308.6 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
0.48752	0.04926	0.04747

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	-0.786	0.828	0.108
C2	0.515	0.180	0.454
C3	1.593	0.239	-0.331
C4	2.920	-0.384	-0.008
Cl5	-2.087	-0.402	-0.102
H6	-1.130	1.492	0.901
H7	-0.716	1.384	-0.826
H8	0.549	-0.357	1.400
H9	1.523	0.772	-1.280
H10	2.891	-0.901	0.954
H11	3.208	-1.108	-0.777
H12	3.709	0.373	0.032

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4936	2.4898	3.9012	1.8029	1.0899	1.0891	2.2038	2.6954	4.1507	4.5255	4.5192
C2	1.4936		1.3354	2.5139	2.7237	2.1504	2.1451	1.0887	2.0920	2.6587	3.2293	3.2285
C3	2.4898	1.3354		1.5017	3.7424	3.2407	2.6242	2.1080	1.0904	2.1537	2.1494	2.1519
C4	3.9012	2.5139	1.5017		5.0084	4.5552	4.1254	2.7580	2.2150	1.0923	1.0946	1.0946
Cl5	1.8029	2.7237	3.7424	5.0084		2.3477	2.3650	3.0350	3.9752	5.1140	5.3841	5.8499
H6	1.0899	2.1504	3.2407	4.5552	2.3477		1.7789	2.5470	3.5097	4.6797	5.3282	5.0425
H7	1.0891	2.1451	2.6242	4.1254	2.3650	1.7789		3.0964	2.3660	4.6263	4.6483	4.6200
H8	2.2038	1.0887	2.1080	2.7580	3.0350	2.5470	3.0964		3.0676	2.4457	3.5177	3.5205
H9	2.6954	2.0920	1.0904	2.2150	3.9752	3.5097	2.3660	3.0676		3.1083	2.5731	2.5808
H10	4.1507	2.6587	2.1537	1.0923	5.1140	4.6797	4.6263	2.4457	3.1083		1.7723	1.7726
H11	4.5255	3.2293	2.1494	1.0946	5.3841	5.3282	4.6483	3.5177	2.5731	1.7723		1.7607
H12	4.5192	3.2285	2.1519	1.0946	5.8499	5.0425	4.6200	3.5205	2.5808	1.7726	1.7607

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.211		C1	C2	H8	116.298
C2	C1	Cl5	111.083		C2	C1	H6	111.729
C2	C1	H7	111.356		C2	C3	C4	124.662
C2	C3	H9	118.827		C3	C2	H8	120.491
C3	C4	H10	111.269		C3	C4	H11	110.788
C3	C4	H12	110.986		C4	C3	H9	116.511
Cl5	C1	H6	105.845		Cl5	C1	H7	107.127
H6	C1	H7	109.453		H10	C4	H11	108.274
H10	C4	H12	108.295		H11	C4	H12	107.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability