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

using model chemistry: MP2=FULL/6-31G**

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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-577.772165
Energy at 298.15K-577.779941
Nuclear repulsion energy159.197007
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 MP2=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' 3234 3022 22.02      
2 A' 3170 2962 26.60      
3 A' 3149 2943 8.28      
4 A' 3132 2926 17.84      
5 A' 1570 1467 4.75      
6 A' 1555 1453 0.34      
7 A' 1548 1446 2.09      
8 A' 1470 1373 1.26      
9 A' 1433 1339 12.35      
10 A' 1342 1254 22.66      
11 A' 1162 1086 0.36      
12 A' 1093 1021 1.93      
13 A' 945 883 12.17      
14 A' 797 745 27.87      
15 A' 378 354 2.10      
16 A' 243 227 1.95      
17 A" 3244 3031 27.23      
18 A" 3226 3015 20.01      
19 A" 3202 2992 0.77      
20 A" 1562 1460 6.95      
21 A" 1367 1277 0.03      
22 A" 1300 1214 0.48      
23 A" 1149 1073 1.13      
24 A" 902 842 0.07      
25 A" 774 723 2.60      
26 A" 251 234 0.01      
27 A" 129 121 1.41      

Unscaled Zero Point Vibrational Energy (zpe) 21663.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 20242.0 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 MP2=FULL/6-31G**
ABC
0.87469 0.07972 0.07615

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.582 0.000
C2 0.892 -0.642 0.000
C3 2.363 -0.248 0.000
Cl4 -1.731 0.142 0.000
H5 0.174 1.192 0.883
H6 0.174 1.192 -0.883
H7 0.663 -1.249 -0.875
H8 0.663 -1.249 0.875
H9 2.999 -1.131 0.000
H10 2.611 0.342 -0.881
H11 2.611 0.342 0.881

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.51432.50471.78591.08701.08702.13482.13483.45322.76612.7661
C21.51431.52342.73752.15812.15811.08931.08932.16302.16822.1682
C32.50471.52344.11282.76472.76472.15822.15821.08741.08871.0887
Cl41.78592.73754.11282.34762.34762.90412.90414.89824.43514.4351
H51.08702.15812.76472.34761.76503.04742.48923.76163.12552.5807
H61.08702.15812.76472.34761.76502.48923.04743.76162.58073.1255
H72.13481.08932.15822.90413.04742.48921.75102.49722.51523.0675
H82.13481.08932.15822.90412.48923.04741.75102.49723.06752.5152
H93.45322.16301.08744.89823.76163.76162.49722.49721.75901.7590
H102.76612.16821.08874.43513.12552.58072.51523.06751.75901.7611
H112.76612.16821.08874.43512.58073.12553.06752.51521.75901.7611

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 111.083 C1 C2 H7 109.060
C1 C2 H8 109.060 C2 C1 Cl4 111.834
C2 C1 H5 111.051 C2 C1 H6 111.051
C2 C3 H9 110.780 C2 C3 H10 111.118
C2 C3 H11 111.118 C3 C2 H7 110.283
C3 C2 H8 110.283 Cl4 C1 H5 107.077
Cl4 C1 H6 107.077 H5 C1 H6 108.559
H7 C2 H8 106.969 H9 C3 H10 107.863
H9 C3 H11 107.863 H10 C3 H11 107.956
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-577.771985
Energy at 298.15K-577.779874
Nuclear repulsion energy163.291018
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 MP2=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 3246 3033 18.15      
2 A 3243 3030 13.65      
3 A 3229 3017 26.76      
4 A 3193 2983 14.10      
5 A 3170 2962 15.93      
6 A 3137 2931 17.05      
7 A 3130 2925 18.64      
8 A 1570 1467 5.29      
9 A 1563 1460 4.88      
10 A 1542 1441 3.60      
11 A 1537 1437 3.49      
12 A 1474 1377 5.26      
13 A 1431 1337 0.88      
14 A 1395 1304 33.11      
15 A 1335 1247 2.09      
16 A 1288 1203 0.56      
17 A 1157 1081 0.56      
18 A 1132 1058 1.25      
19 A 1094 1023 2.36      
20 A 938 876 7.65      
21 A 901 842 3.87      
22 A 825 771 15.65      
23 A 710 664 12.36      
24 A 437 408 1.02      
25 A 309 289 0.44      
26 A 231 216 1.02      
27 A 142 133 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 21679.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 20257.1 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 MP2=FULL/6-31G**
ABC
0.40016 0.11099 0.09551

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.188 0.876 0.308
C2 -1.138 0.563 -0.357
C3 -1.790 -0.716 0.145
Cl4 1.438 -0.346 -0.068
H5 0.578 1.833 -0.025
H6 0.084 0.898 1.391
H7 -1.796 1.413 -0.164
H8 -0.991 0.516 -1.436
H9 -2.752 -0.873 -0.337
H10 -1.163 -1.579 -0.063
H11 -1.955 -0.668 1.220

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.51602.54351.78791.08621.08732.10902.13573.48072.82602.7942
C21.51601.52082.74682.16052.15891.09211.08982.16052.16262.1616
C32.54351.52083.25543.48302.76912.15162.15721.08761.08661.0890
Cl41.78792.74683.25542.34282.34663.68262.91754.23142.87793.6436
H51.08622.16053.48302.34281.76672.41502.48764.30213.83063.7715
H61.08732.15892.76912.34661.76672.49383.04813.76343.13062.5772
H72.10901.09212.15163.68262.41502.49381.75242.48393.06032.5050
H82.13571.08982.15722.91752.48763.04811.75242.49772.51083.0637
H93.48072.16051.08764.23144.30213.76342.48392.49771.76081.7606
H102.82602.16261.08662.87793.83063.13063.06032.51081.76081.7613
H112.79422.16161.08903.64363.77152.57722.50503.06371.76061.7613

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 113.766 C1 C2 H7 106.798
C1 C2 H8 108.994 C2 C1 Cl4 112.223
C2 C1 H5 111.177 C2 C1 H6 110.977
C2 C3 H9 110.753 C2 C3 H10 110.980
C2 C3 H11 110.752 C3 C2 H7 109.774
C3 C2 H8 110.359 Cl4 C1 H5 106.641
Cl4 C1 H6 106.861 H5 C1 H6 108.744
H7 C2 H8 106.867 H9 C3 H10 108.169
H9 C3 H11 107.968 H10 C3 H11 108.104
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability