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All results from a given calculation for CH2ClCH2CH3 (Propane, 1-chloro-)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes anti 1A'
1 2 no gauche 1A

Conformer 1 (anti)

Jump to S1C2
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-577.893732
Energy at 298.15K-577.901433
Nuclear repulsion energy158.199684
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 MP4/6-311G**
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' 3125 3030        
2 A' 3085 2991        
3 A' 3059 2967        
4 A' 3039 2947        
5 A' 1520 1474        
6 A' 1502 1457        
7 A' 1496 1451        
8 A' 1428 1385        
9 A' 1402 1359        
10 A' 1316 1276        
11 A' 1135 1100        
12 A' 1065 1033        
13 A' 921 893        
14 A' 772 749        
15 A' 369 358        
16 A' 237 229        
17 A" 3149 3054        
18 A" 3120 3026        
19 A" 3098 3005        
20 A" 1509 1464        
21 A" 1336 1296        
22 A" 1267 1229        
23 A" 1123 1089        
24 A" 884 857        
25 A" 761 738        
26 A" 237 230        
27 A" 123 119        

Unscaled Zero Point Vibrational Energy (zpe) 21038.8 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 20401.3 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 MP4/6-311G**
ABC
0.85894 0.07888 0.07532

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.593 0.000
C2 0.893 -0.642 0.000
C3 2.378 -0.254 0.000
Cl4 -1.739 0.140 0.000
H5 0.173 1.204 0.892
H6 0.173 1.204 -0.892
H7 0.660 -1.251 -0.883
H8 0.660 -1.251 0.883
H9 3.012 -1.149 0.000
H10 2.630 0.339 -0.888
H11 2.630 0.339 0.888

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52452.52491.79731.09441.09442.14882.14883.47992.78762.7876
C21.52451.53522.74602.17262.17261.09761.09762.17902.18402.1840
C32.52491.53524.13642.78982.78982.17392.17391.09651.09771.0977
Cl41.79732.74604.13642.36312.36312.91062.91064.92324.46314.4631
H51.09442.17262.78982.36311.78373.06802.50253.79343.15472.6044
H61.09442.17262.78982.36311.78372.50253.06803.79342.60443.1547
H72.14881.09762.17392.91063.06802.50251.76622.51452.53173.0900
H82.14881.09762.17392.91062.50253.06801.76622.51453.09002.5317
H93.47992.17901.09654.92323.79343.79342.51452.51451.77501.7750
H102.78762.18401.09774.46313.15472.60442.53173.09001.77501.7770
H112.78762.18401.09774.46312.60443.15473.09002.53171.77501.7770

picture of Propane, 1-chloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 111.221 C1 C2 H7 108.982
C1 C2 H8 108.982 C2 C1 Cl4 111.249
C2 C1 H5 111.051 C2 C1 H6 111.051
C2 C3 H9 110.680 C2 C3 H10 111.006
C2 C3 H11 111.006 C3 C2 H7 110.207
C3 C2 H8 110.207 Cl4 C1 H5 107.086
Cl4 C1 H6 107.086 H5 C1 H6 109.151
H7 C2 H8 107.138 H9 C3 H10 107.979
H9 C3 H11 107.979 H10 C3 H11 108.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-577.893644
Energy at 298.15K-577.901452
Nuclear repulsion energy162.247435
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 MP4/6-311G**
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 3150 3055        
2 A 3138 3043        
3 A 3122 3027        
4 A 3095 3001        
5 A 3083 2989        
6 A 3044 2952        
7 A 3039 2947        
8 A 1519 1473        
9 A 1510 1464        
10 A 1490 1445        
11 A 1487 1442        
12 A 1434 1391        
13 A 1398 1356        
14 A 1368 1327        
15 A 1303 1263        
16 A 1257 1219        
17 A 1133 1098        
18 A 1107 1073        
19 A 1070 1037        
20 A 914 887        
21 A 880 853        
22 A 806 782        
23 A 690 669        
24 A 425 412        
25 A 302 293        
26 A 222 216        
27 A 129 126        

Unscaled Zero Point Vibrational Energy (zpe) 21058.0 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 20420.0 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 MP4/6-311G**
ABC
0.39485 0.10962 0.09448

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.188 0.882 0.316
C2 -1.139 0.565 -0.367
C3 -1.804 -0.717 0.148
Cl4 1.445 -0.348 -0.069
H5 0.583 1.846 -0.016
H6 0.075 0.892 1.405
H7 -1.804 1.424 -0.188
H8 -0.976 0.500 -1.450
H9 -2.769 -0.877 -0.346
H10 -1.171 -1.591 -0.043
H11 -1.981 -0.652 1.230

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52602.55961.80041.09341.09482.12552.14973.50432.84432.8093
C21.52601.53262.75732.17452.17271.10061.09782.17662.17992.1767
C32.55961.53263.27713.50562.77462.16632.17241.09641.09541.0983
Cl41.80042.75733.27712.35852.36343.70322.91404.25682.89673.6763
H51.09342.17453.50562.35851.78552.43012.50954.33133.85843.7899
H61.09482.17272.77462.36341.78552.52063.06783.77993.13242.5770
H72.12551.10062.16633.70322.43012.52061.76992.49983.08322.5198
H82.14971.09782.17242.91402.50953.06781.76992.51632.52773.0854
H93.50432.17661.09644.25684.33133.77992.49982.51631.77611.7766
H102.84432.17991.09542.89673.85843.13243.08322.52771.77611.7763
H112.80932.17671.09833.67633.78992.57702.51983.08541.77661.7763

picture of Propane, 1-chloro- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 113.622 C1 C2 H7 106.925
C1 C2 H8 108.943 C2 C1 Cl4 111.711
C2 C1 H5 111.152 C2 C1 H6 110.924
C2 C3 H9 110.678 C2 C3 H10 110.999
C2 C3 H11 110.571 C3 C2 H7 109.617
C3 C2 H8 110.258 Cl4 C1 H5 106.612
Cl4 C1 H6 106.893 H5 C1 H6 109.360
H7 C2 H8 107.234 H9 C3 H10 108.258
H9 C3 H11 108.094 H10 C3 H11 108.138
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability