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

using model chemistry: MP2/3-21G

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 MP2/3-21G
 hartrees
Energy at 0K-574.655423
Energy at 298.15K-574.663104
Nuclear repulsion energy154.684914
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 MP2/3-21G
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' 3164 3020 25.79      
2 A' 3159 3015 6.63      
3 A' 3114 2972 5.75      
4 A' 3085 2945 15.75      
5 A' 1605 1532 6.80      
6 A' 1592 1520 3.19      
7 A' 1572 1501 2.46      
8 A' 1496 1428 6.17      
9 A' 1424 1359 4.95      
10 A' 1325 1265 29.60      
11 A' 1153 1101 2.70      
12 A' 1022 976 5.64      
13 A' 916 875 10.46      
14 A' 696 664 34.37      
15 A' 355 339 4.05      
16 A' 234 223 2.67      
17 A" 3233 3086 8.71      
18 A" 3170 3025 25.35      
19 A" 3148 3005 2.55      
20 A" 1603 1530 8.68      
21 A" 1391 1328 0.06      
22 A" 1310 1251 0.09      
23 A" 1121 1070 1.14      
24 A" 909 868 0.15      
25 A" 782 746 4.98      
26 A" 248 237 0.05      
27 A" 122 116 1.82      

Unscaled Zero Point Vibrational Energy (zpe) 21474.5 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 20497.4 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 MP2/3-21G
ABC
0.83606 0.07484 0.07149

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.616 0.000
C2 0.978 -0.560 0.000
C3 2.440 -0.038 0.000
Cl4 -1.804 -0.028 0.000
H5 0.080 1.227 0.898
H6 0.080 1.227 -0.898
H7 0.799 -1.179 -0.885
H8 0.799 -1.179 0.885
H9 3.142 -0.878 0.000
H10 2.631 0.572 -0.889
H11 2.631 0.572 0.889

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52952.52641.91571.08901.08902.15472.15473.47912.77782.7778
C21.52951.55312.83242.19222.19221.09451.09452.18752.19272.1927
C32.52641.55314.24462.82412.82412.18602.18601.09471.09541.0954
Cl41.91572.83244.24462.43582.43582.98092.98095.01874.56344.5634
H51.08902.19222.82412.43581.79553.07952.51093.82243.18262.6334
H61.08902.19222.82412.43581.79552.51093.07953.82242.63343.1826
H72.15471.09452.18602.98093.07952.51091.77032.52242.53433.0938
H82.15471.09452.18602.98092.51093.07951.77032.52243.09382.5343
H93.47912.18751.09475.01873.82243.82242.52242.52241.77651.7765
H102.77782.19271.09544.56343.18262.63342.53433.09381.77651.7788
H112.77782.19271.09544.56342.63343.18263.09382.53431.77651.7788

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 110.086 C1 C2 H7 109.284
C1 C2 H8 109.284 C2 C1 Cl4 110.098
C2 C1 H5 112.603 C2 C1 H6 112.603
C2 C3 H9 110.208 C2 C3 H10 110.576
C2 C3 H11 110.576 C3 C2 H7 110.102
C3 C2 H8 110.102 Cl4 C1 H5 104.965
Cl4 C1 H6 104.965 H5 C1 H6 111.043
H7 C2 H8 107.944 H9 C3 H10 108.421
H9 C3 H11 108.421 H10 C3 H11 108.572
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-574.655302
Energy at 298.15K-574.663114
Nuclear repulsion energy159.026083
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 MP2/3-21G
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 3231 3084 6.52      
2 A 3182 3037 13.89      
3 A 3163 3019 34.33      
4 A 3158 3014 4.91      
5 A 3138 2995 1.98      
6 A 3091 2950 14.13      
7 A 3080 2940 11.70      
8 A 1610 1536 6.90      
9 A 1602 1529 7.08      
10 A 1575 1503 4.88      
11 A 1567 1495 4.55      
12 A 1497 1429 7.02      
13 A 1439 1373 1.48      
14 A 1392 1328 23.41      
15 A 1329 1268 13.54      
16 A 1284 1225 0.10      
17 A 1144 1092 0.14      
18 A 1115 1064 1.34      
19 A 1056 1008 3.19      
20 A 930 887 4.68      
21 A 864 825 10.67      
22 A 824 786 14.21      
23 A 615 587 21.28      
24 A 430 410 1.84      
25 A 302 288 0.91      
26 A 227 216 1.43      
27 A 141 135 1.17      

Unscaled Zero Point Vibrational Energy (zpe) 21490.4 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 20512.6 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 MP2/3-21G
ABC
0.37399 0.10579 0.09065

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.117 0.940 0.320
C2 -1.188 0.555 -0.380
C3 -1.793 -0.765 0.155
Cl4 1.492 -0.341 -0.067
H5 0.525 1.887 -0.032
H6 0.028 0.931 1.406
H7 -1.896 1.379 -0.215
H8 -1.009 0.480 -1.457
H9 -2.728 -0.994 -0.365
H10 -1.092 -1.589 0.001
H11 -2.003 -0.680 1.227

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.53052.56571.91881.08891.08942.12932.15433.50822.82152.8185
C21.53051.54732.84272.19712.19291.09911.09492.18442.17952.1847
C32.56571.54733.31913.52632.78462.17822.18291.09461.09311.0957
Cl41.91882.84273.31912.42922.43563.80262.97654.28022.86973.7424
H51.08892.19713.52632.42921.79662.48022.52254.35763.83323.8160
H61.08942.19292.78462.43561.79662.55573.07863.79973.09492.5984
H72.12931.09912.17823.80262.48022.55571.77182.51933.08282.5164
H82.15431.09492.18292.97652.52253.07861.77182.51412.53233.0890
H93.50822.18441.09464.28024.35763.79972.51932.51411.77901.7777
H102.82152.17951.09312.86973.83323.09493.08282.53231.77901.7784
H112.81852.18471.09573.74243.81602.59842.51643.08901.77771.7784

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 112.942 C1 C2 H7 106.994
C1 C2 H8 109.154 C2 C1 Cl4 110.502
C2 C1 H5 112.941 C2 C1 H6 112.567
C2 C3 H9 110.374 C2 C3 H10 110.083
C2 C3 H11 110.331 C3 C2 H7 109.627
C3 C2 H8 110.237 Cl4 C1 H5 104.321
Cl4 C1 H6 104.743 H5 C1 H6 111.131
H7 C2 H8 107.708 H9 C3 H10 108.815
H9 C3 H11 108.508 H10 C3 H11 108.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability