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

using model chemistry: QCISD/6-31+G**

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 QCISD/6-31+G**
 hartrees
Energy at 0K-577.805569
Energy at 298.15K-577.813293
Nuclear repulsion energy158.449235
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 QCISD/6-31+G**
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' 3181 3007 32.60      
2 A' 3145 2973 26.75      
3 A' 3113 2943 12.52      
4 A' 3093 2924 27.38      
5 A' 1554 1469 5.11      
6 A' 1540 1456 0.79      
7 A' 1536 1452 2.42      
8 A' 1466 1386 1.20      
9 A' 1433 1355 13.66      
10 A' 1339 1266 26.92      
11 A' 1153 1090 0.27      
12 A' 1081 1022 1.33      
13 A' 936 885 9.96      
14 A' 775 733 31.60      
15 A' 373 353 2.31      
16 A' 242 228 2.04      
17 A" 3209 3034 22.29      
18 A" 3174 3001 39.02      
19 A" 3153 2981 0.02      
20 A" 1544 1460 7.44      
21 A" 1350 1276 0.02      
22 A" 1286 1215 0.86      
23 A" 1138 1076 1.04      
24 A" 896 847 0.02      
25 A" 769 727 1.42      
26 A" 241 227 0.01      
27 A" 120 114 1.50      

Unscaled Zero Point Vibrational Energy (zpe) 21418.5 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 20249.1 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 QCISD/6-31+G**
ABC
0.86755 0.07891 0.07538

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.586 0.000
C2 0.899 -0.641 0.000
C3 2.376 -0.242 0.000
Cl4 -1.741 0.136 0.000
H5 0.168 1.197 0.886
H6 0.168 1.197 -0.886
H7 0.673 -1.249 -0.878
H8 0.673 -1.249 0.878
H9 3.014 -1.127 0.000
H10 2.624 0.350 -0.884
H11 2.624 0.350 0.884

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52072.51621.79791.08891.08892.14352.14353.46692.77882.7788
C21.52071.53022.75112.16672.16671.09231.09232.17062.17702.1770
C32.51621.53024.13392.78032.78032.16462.16461.09091.09231.0923
Cl41.79792.75114.13392.35652.35652.91862.91864.91954.45834.4583
H51.08892.16672.78032.35651.77163.05812.49793.77943.14322.5978
H61.08892.16672.78032.35651.77162.49793.05813.77942.59783.1432
H72.14351.09232.16462.91863.05812.49791.75692.50322.52263.0772
H82.14351.09232.16462.91862.49793.05811.75692.50323.07722.5226
H93.46692.17061.09094.91953.77943.77942.50322.50321.76491.7649
H102.77882.17701.09234.45833.14322.59782.52263.07721.76491.7675
H112.77882.17701.09234.45832.59783.14323.07722.52261.76491.7675

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 111.124 C1 C2 H7 109.133
C1 C2 H8 109.133 C2 C1 Cl4 111.717
C2 C1 H5 111.175 C2 C1 H6 111.175
C2 C3 H9 110.700 C2 C3 H10 111.124
C2 C3 H11 111.124 C3 C2 H7 110.141
C3 C2 H8 110.141 Cl4 C1 H5 106.847
Cl4 C1 H6 106.847 H5 C1 H6 108.875
H7 C2 H8 107.072 H9 C3 H10 107.874
H9 C3 H11 107.874 H10 C3 H11 108.006
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-577.805344
Energy at 298.15K-577.813178
Nuclear repulsion energy162.460952
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 QCISD/6-31+G**
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 3210 3035 14.22      
2 A 3195 3020 25.32      
3 A 3175 3002 41.63      
4 A 3150 2978 28.89      
5 A 3139 2967 4.47      
6 A 3099 2929 20.38      
7 A 3090 2922 30.15      
8 A 1553 1468 5.41      
9 A 1545 1461 5.34      
10 A 1529 1445 3.21      
11 A 1526 1443 4.55      
12 A 1470 1390 5.56      
13 A 1427 1349 0.42      
14 A 1389 1313 38.76      
15 A 1322 1250 1.75      
16 A 1273 1204 0.68      
17 A 1147 1085 0.39      
18 A 1121 1060 0.92      
19 A 1086 1027 2.72      
20 A 928 877 5.77      
21 A 893 844 3.97      
22 A 816 772 12.69      
23 A 691 653 17.37      
24 A 432 408 1.30      
25 A 302 285 0.36      
26 A 222 210 0.81      
27 A 135 127 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 21431.5 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 20261.4 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 QCISD/6-31+G**
ABC
0.39691 0.10965 0.09439

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.186 0.881 0.309
C2 -1.144 0.565 -0.359
C3 -1.801 -0.719 0.145
Cl4 1.447 -0.347 -0.068
H5 0.578 1.838 -0.029
H6 0.085 0.903 1.394
H7 -1.804 1.417 -0.161
H8 -1.001 0.518 -1.441
H9 -2.770 -0.868 -0.334
H10 -1.179 -1.589 -0.068
H11 -1.962 -0.674 1.225

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52202.55661.80031.08791.08932.11432.14583.49452.84722.8056
C21.52201.52762.76262.16672.16691.09531.09282.16712.17342.1704
C32.55661.52763.27623.49672.78312.15782.16501.09101.08991.0928
Cl41.80032.76263.27622.35212.35713.70012.93714.25722.90513.6610
H51.08792.16673.49672.35211.77252.42242.49524.31533.85113.7858
H61.08932.16692.78312.35711.77252.50013.05973.77753.15322.5893
H72.11431.09532.15783.70012.42242.50011.75762.48673.07122.5134
H82.14581.09282.16502.93712.49523.05971.75762.50552.52123.0744
H93.49452.16711.09104.25724.31533.77752.48672.50551.76611.7662
H102.84722.17341.08992.90513.85113.15323.07122.52121.76611.7670
H112.80562.17041.09283.66103.78582.58932.51343.07441.76621.7670

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 113.929 C1 C2 H7 106.624
C1 C2 H8 109.193 C2 C1 Cl4 112.243
C2 C1 H5 111.143 C2 C1 H6 111.075
C2 C3 H9 110.599 C2 C3 H10 111.165
C2 C3 H11 110.752 C3 C2 H7 109.605
C3 C2 H8 110.318 Cl4 C1 H5 106.429
Cl4 C1 H6 106.722 H5 C1 H6 109.004
H7 C2 H8 106.879 H9 C3 H10 108.150
H9 C3 H11 107.956 H10 C3 H11 108.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability