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

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-577.731318
Energy at 298.15K-577.739119
Nuclear repulsion energy158.904838
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 CISD/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' 3204 2965 35.64      
2 A' 3184 2946 27.14      
3 A' 3149 2913 12.18      
4 A' 3124 2891 25.08      
5 A' 1583 1465 8.22      
6 A' 1567 1450 0.80      
7 A' 1561 1445 2.68      
8 A' 1494 1382 2.27      
9 A' 1461 1352 17.58      
10 A' 1367 1265 21.05      
11 A' 1175 1088 1.13      
12 A' 1099 1016 1.76      
13 A' 952 881 12.24      
14 A' 794 735 38.96      
15 A' 382 353 2.67      
16 A' 248 229 2.04      
17 A" 3246 3004 24.58      
18 A" 3202 2963 40.79      
19 A" 3181 2943 0.90      
20 A" 1573 1456 10.01      
21 A" 1391 1287 0.19      
22 A" 1317 1218 0.74      
23 A" 1168 1081 1.98      
24 A" 914 845 0.01      
25 A" 779 721 3.41      
26 A" 247 229 0.03      
27 A" 128 118 1.55      

Unscaled Zero Point Vibrational Energy (zpe) 21744.4 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 20120.1 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 CISD/6-311G*
ABC
0.87160 0.07939 0.07583

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.588 0.000
C2 0.894 -0.637 0.000
C3 2.369 -0.247 0.000
Cl4 -1.734 0.137 0.000
H5 0.162 1.197 0.883
H6 0.162 1.197 -0.883
H7 0.665 -1.245 -0.875
H8 0.665 -1.245 0.875
H9 3.003 -1.133 0.000
H10 2.625 0.341 -0.881
H11 2.625 0.341 0.881

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.51642.51241.79211.08551.08552.13722.13723.46072.77962.7796
C21.51641.52652.73972.16382.16381.08951.08952.16642.17502.1750
C32.51241.52654.12192.78232.78232.15992.15991.08851.08981.0898
Cl41.79212.73974.12192.34562.34562.90412.90414.90424.45214.4521
H51.08552.16382.78232.34561.76683.05142.49383.77893.14832.6075
H61.08552.16382.78232.34561.76682.49383.05143.77892.60753.1483
H72.13721.08952.15992.90413.05142.49381.75002.49822.52113.0723
H82.13721.08952.15992.90412.49383.05141.75002.49823.07232.5211
H93.46072.16641.08854.90423.77893.77892.49822.49821.75831.7583
H102.77962.17501.08984.45213.14832.60752.52113.07231.75831.7618
H112.77962.17501.08984.45212.60753.14833.07232.52111.75831.7618

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 111.307 C1 C2 H7 109.096
C1 C2 H8 109.096 C2 C1 Cl4 111.528
C2 C1 H5 111.458 C2 C1 H6 111.458
C2 C3 H9 110.768 C2 C3 H10 111.377
C2 C3 H11 111.377 C3 C2 H7 110.187
C3 C2 H8 110.187 Cl4 C1 H5 106.602
Cl4 C1 H6 106.602 H5 C1 H6 108.948
H7 C2 H8 106.856 H9 C3 H10 107.643
H9 C3 H11 107.643 H10 C3 H11 107.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-577.731082
Energy at 298.15K-577.738990
Nuclear repulsion energy162.787792
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 CISD/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 3247 3004 16.26      
2 A 3219 2979 28.29      
3 A 3200 2961 48.98      
4 A 3187 2949 23.37      
5 A 3172 2935 3.98      
6 A 3130 2896 15.98      
7 A 3125 2891 32.18      
8 A 1580 1462 8.94      
9 A 1575 1457 7.24      
10 A 1556 1440 4.19      
11 A 1555 1439 4.99      
12 A 1499 1387 6.70      
13 A 1457 1349 0.82      
14 A 1422 1316 36.82      
15 A 1357 1256 1.22      
16 A 1305 1208 1.09      
17 A 1174 1087 0.51      
18 A 1148 1062 1.66      
19 A 1105 1023 3.08      
20 A 946 876 6.93      
21 A 907 840 5.63      
22 A 834 772 19.01      
23 A 705 652 19.97      
24 A 442 409 1.59      
25 A 311 288 0.53      
26 A 230 213 0.76      
27 A 137 127 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 21763.1 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 20137.4 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 CISD/6-311G*
ABC
0.40138 0.10951 0.09458

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.187 0.874 0.313
C2 -1.136 0.561 -0.362
C3 -1.809 -0.709 0.146
Cl4 1.447 -0.347 -0.068
H5 0.582 1.828 -0.018
H6 0.088 0.887 1.394
H7 -1.791 1.418 -0.185
H8 -0.980 0.501 -1.439
H9 -2.768 -0.858 -0.346
H10 -1.195 -1.586 -0.046
H11 -1.990 -0.653 1.219

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.51762.55261.79521.08471.08582.11102.13743.48822.84442.8094
C21.51761.52412.75342.16212.16521.09281.08992.16302.17102.1688
C32.55261.52413.28273.48992.77582.15252.15901.08861.08731.0902
Cl41.79522.75343.28272.34112.34683.68932.91314.25542.91853.6829
H51.08472.16213.48992.34111.76762.41402.49354.30673.84923.7822
H61.08582.16522.77582.34681.76762.51163.05213.77293.13672.5930
H72.11101.09282.15253.68932.41402.51161.75192.48193.06552.5106
H82.13741.08992.15902.91312.49353.05211.75192.49792.51833.0689
H93.48822.16301.08864.25544.30673.77292.48192.49791.75931.7602
H102.84442.17101.08732.91853.84923.13673.06552.51831.75931.7612
H112.80942.16881.09023.68293.78222.59302.51063.06891.76021.7612

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 114.114 C1 C2 H7 106.808
C1 C2 H8 109.010 C2 C1 Cl4 112.167
C2 C1 H5 111.287 C2 C1 H6 111.469
C2 C3 H9 110.656 C2 C3 H10 111.379
C2 C3 H11 111.027 C3 C2 H7 109.578
C3 C2 H8 110.261 Cl4 C1 H5 106.122
Cl4 C1 H6 106.476 H5 C1 H6 109.051
H7 C2 H8 106.763 H9 C3 H10 107.908
H9 C3 H11 107.768 H10 C3 H11 107.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability