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

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

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

Conformer 1 (anti)

Jump to S1C2
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-577.768391
Energy at 298.15K-577.776107
Nuclear repulsion energy158.076973
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/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' 3186 3034 20.04      
2 A' 3117 2969 27.91      
3 A' 3101 2954 7.74      
4 A' 3082 2936 21.30      
5 A' 1505 1434 5.35      
6 A' 1491 1420 0.39      
7 A' 1487 1417 1.14      
8 A' 1411 1344 0.57      
9 A' 1378 1313 8.34      
10 A' 1285 1224 22.76      
11 A' 1137 1083 0.22      
12 A' 1080 1028 1.15      
13 A' 929 884 13.02      
14 A' 781 744 27.20      
15 A' 371 354 2.11      
16 A' 238 226 1.70      
17 A" 3192 3041 30.26      
18 A" 3178 3027 14.33      
19 A" 3154 3004 0.54      
20 A" 1497 1426 7.59      
21 A" 1323 1260 0.01      
22 A" 1252 1193 0.34      
23 A" 1102 1050 1.06      
24 A" 873 831 0.14      
25 A" 759 723 2.69      
26 A" 247 236 0.02      
27 A" 126 120 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 21140.7 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 20136.5 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/cc-pVDZ
ABC
0.85727 0.07886 0.07532

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.588 0.000
C2 0.897 -0.643 0.000
C3 2.376 -0.247 0.000
Cl4 -1.740 0.138 0.000
H5 0.171 1.207 0.895
H6 0.171 1.207 -0.895
H7 0.662 -1.257 -0.887
H8 0.662 -1.257 0.887
H9 3.022 -1.140 0.000
H10 2.628 0.351 -0.892
H11 2.628 0.351 0.892

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52252.51851.79721.10161.10162.15102.15103.48062.78542.7854
C21.52251.53142.75002.17942.17941.10371.10372.18222.18682.1868
C32.51851.53144.13422.78892.78892.17772.17771.10181.10341.1034
Cl41.79722.75004.13422.36562.36562.91622.91624.93024.46354.4635
H51.10162.17942.78892.36561.78913.08002.51273.79943.15622.6018
H61.10162.17942.78892.36561.78912.51273.08003.79942.60183.1562
H72.15101.10372.17772.91623.08002.51271.77332.52292.53983.1007
H82.15101.10372.17772.91622.51273.08001.77332.52293.10072.5398
H93.48062.18221.10184.93023.79943.79942.52292.52291.78191.7819
H102.78542.18681.10344.46353.15622.60182.53983.10071.78191.7841
H112.78542.18681.10344.46352.60183.15623.10072.53981.78191.7841

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 111.114 C1 C2 H7 108.941
C1 C2 H8 108.941 C2 C1 Cl4 111.605
C2 C1 H5 111.293 C2 C1 H6 111.293
C2 C3 H9 110.886 C2 C3 H10 111.149
C2 C3 H11 111.149 C3 C2 H7 110.415
C3 C2 H8 110.415 Cl4 C1 H5 106.921
Cl4 C1 H6 106.921 H5 C1 H6 108.590
H7 C2 H8 106.904 H9 C3 H10 107.811
H9 C3 H11 107.811 H10 C3 H11 107.885
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-577.768586
Energy at 298.15K-577.776418
Nuclear repulsion energy162.221942
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/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 3198 3046 15.17      
2 A 3192 3040 14.22      
3 A 3181 3030 24.34      
4 A 3144 2995 13.40      
5 A 3119 2971 17.92      
6 A 3087 2941 15.82      
7 A 3081 2935 23.75      
8 A 1506 1434 5.21      
9 A 1498 1427 6.81      
10 A 1480 1410 2.56      
11 A 1473 1403 3.20      
12 A 1417 1349 4.79      
13 A 1381 1315 0.72      
14 A 1339 1275 27.59      
15 A 1290 1229 3.71      
16 A 1244 1185 0.58      
17 A 1129 1075 1.57      
18 A 1098 1046 0.89      
19 A 1067 1017 1.87      
20 A 920 877 9.04      
21 A 881 840 2.17      
22 A 805 766 15.92      
23 A 697 664 12.12      
24 A 428 407 0.96      
25 A 305 290 0.47      
26 A 227 216 1.14      
27 A 140 134 0.71      

Unscaled Zero Point Vibrational Energy (zpe) 21162.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 20157.4 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/cc-pVDZ
ABC
0.39273 0.11022 0.09471

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.187 0.885 0.311
C2 -1.144 0.567 -0.360
C3 -1.793 -0.722 0.146
Cl4 1.442 -0.349 -0.069
H5 0.588 1.852 -0.029
H6 0.087 0.907 1.408
H7 -1.814 1.426 -0.167
H8 -0.992 0.519 -1.452
H9 -2.765 -0.891 -0.344
H10 -1.149 -1.592 -0.058
H11 -1.965 -0.672 1.235

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52392.55471.80021.10051.10202.12722.15193.50622.83852.8122
C21.52391.52882.75892.18182.18071.10651.10422.17982.18032.1801
C32.55471.52883.26303.51002.78862.17082.17611.10201.10131.1038
Cl41.80022.75893.26302.36062.36493.70972.93064.25072.87433.6622
H51.10052.18183.51002.36061.79122.44342.50954.34293.85753.8058
H61.10202.18072.78862.36491.79122.52243.08123.79893.14982.5946
H72.12721.10652.17083.70972.44342.52241.77572.51043.09282.5280
H82.15191.10422.17612.93062.50953.08121.77572.52182.53503.0965
H93.50622.17981.10204.25074.34293.79892.51042.52181.78471.7837
H102.83852.18031.10132.87433.85753.14983.09282.53501.78471.7842
H112.81222.18011.10383.66223.80582.59462.52803.09651.78371.7842

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 113.618 C1 C2 H7 106.864
C1 C2 H8 108.887 C2 C1 Cl4 111.922
C2 C1 H5 111.460 C2 C1 H6 111.283
C2 C3 H9 110.856 C2 C3 H10 110.943
C2 C3 H11 110.776 C3 C2 H7 109.883
C3 C2 H8 110.435 Cl4 C1 H5 106.431
Cl4 C1 H6 106.663 H5 C1 H6 108.831
H7 C2 H8 106.879 H9 C3 H10 108.196
H9 C3 H11 107.929 H10 C3 H11 108.022
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability