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

Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVDZ

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

Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-615.846895
Energy at 298.15K	-615.853975
HF Energy	-615.053829
Nuclear repulsion energy	200.062143

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/aug-cc-pVDZ

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	3209	3209	12.74
2	A	3190	3190	1.78
3	A	3185	3185	19.03
4	A	3152	3152	11.47
5	A	3128	3128	14.77
6	A	3125	3125	14.71
7	A	3060	3060	24.12
8	A	1764	1764	7.82
9	A	1491	1491	11.95
10	A	1483	1483	2.17
11	A	1476	1476	6.28
12	A	1414	1414	2.29
13	A	1351	1351	4.78
14	A	1336	1336	1.34
15	A	1285	1285	36.88
16	A	1211	1211	1.34
17	A	1129	1129	0.52
18	A	1116	1116	1.50
19	A	1067	1067	2.33
20	A	994	994	37.33
21	A	954	954	7.29
22	A	897	897	2.13
23	A	801	801	15.69
24	A	709	709	42.16
25	A	493	493	1.22
26	A	361	361	2.35
27	A	277	277	2.11
28	A	210	210	0.89
29	A	160	160	2.05
30	A	89	89	0.49

Unscaled Zero Point Vibrational Energy (zpe) 22057.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22057.6 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/aug-cc-pVDZ

A	B	C
0.48455	0.04854	0.04677

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

Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	0.832	0.125
C2	0.517	0.158	0.455
C3	1.609	0.254	-0.325
C4	2.939	-0.387	-0.015
Cl5	-2.106	-0.398	-0.110
H6	-1.131	1.480	0.938
H7	-0.716	1.404	-0.808
H8	0.547	-0.424	1.382
H9	1.544	0.834	-1.253
H10	2.897	-0.948	0.930
H11	3.233	-1.082	-0.819
H12	3.732	0.374	0.066

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4991	2.5004	3.9173	1.8236	1.0971	1.0965	2.2182	2.7029	4.1644	4.5462	4.5368
C2	1.4991		1.3458	2.5270	2.7404	2.1671	2.1601	1.0950	2.1046	2.6671	3.2464	3.2460
C3	2.5004	1.3458		1.5080	3.7787	3.2570	2.6388	2.1216	1.0968	2.1625	2.1596	2.1616
C4	3.9173	2.5270	1.5080		5.0462	4.5781	4.1465	2.7705	2.2294	1.1003	1.1022	1.1022
Cl5	1.8236	2.7404	3.7787	5.0462		2.3627	2.3806	3.0446	4.0183	5.1397	5.4296	5.8919
H6	1.0971	2.1671	3.2570	4.5781	2.3627		1.7965	2.5763	3.5175	4.7028	5.3568	5.0627
H7	1.0965	2.1601	2.6388	4.1465	2.3806	1.7965		3.1195	2.3725	4.6479	4.6659	4.6485
H8	2.2182	1.0950	2.1216	2.7705	3.0446	2.5763	3.1195		3.0855	2.4494	3.5348	3.5374
H9	2.7029	2.1046	1.0968	2.2294	4.0183	3.5175	2.3725	3.0855		3.1263	2.5905	2.5963
H10	4.1644	2.6671	2.1625	1.1003	5.1397	4.7028	4.6479	2.4494	3.1263		1.7868	1.7867
H11	4.5462	3.2464	2.1596	1.1022	5.4296	5.3568	4.6659	3.5348	2.5905	1.7868		1.7748
H12	4.5368	3.2460	2.1616	1.1022	5.8919	5.0627	4.6485	3.5374	2.5963	1.7867	1.7748

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	122.930		C1	C2	H8	116.678
C2	C1	Cl5	110.752		C2	C1	H6	112.249
C2	C1	H7	111.718		C2	C3	C4	124.525
C2	C3	H9	118.647		C3	C2	H8	120.389
C3	C4	H10	111.044		C3	C4	H11	110.697
C3	C4	H12	110.858		C4	C3	H9	116.828
Cl5	C1	H6	105.262		Cl5	C1	H7	106.555
H6	C1	H7	109.962		H10	C4	H11	108.440
H10	C4	H12	108.431		H11	C4	H12	107.245

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability