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

using model chemistry: QCISD/3-21G

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 QCISD/3-21G
 hartrees
Energy at 0K-574.701278
Energy at 298.15K-574.708893
Nuclear repulsion energy154.049471
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/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' 3108 3012 14.97      
2 A' 3097 3002 20.53      
3 A' 3057 2963 5.94      
4 A' 3026 2933 17.40      
5 A' 1581 1532 6.79      
6 A' 1569 1521 2.87      
7 A' 1548 1500 2.42      
8 A' 1477 1431 5.83      
9 A' 1405 1362 4.23      
10 A' 1300 1260 29.88      
11 A' 1136 1101 2.71      
12 A' 1004 973 4.60      
13 A' 900 872 8.82      
14 A' 675 654 34.14      
15 A' 347 337 4.25      
16 A' 231 223 2.66      
17 A" 3177 3079 9.22      
18 A" 3105 3009 26.01      
19 A" 3081 2986 5.42      
20 A" 1578 1530 8.20      
21 A" 1370 1328 0.05      
22 A" 1288 1248 0.08      
23 A" 1101 1067 1.06      
24 A" 895 868 0.13      
25 A" 769 746 4.48      
26 A" 242 234 0.05      
27 A" 118 114 1.88      

Unscaled Zero Point Vibrational Energy (zpe) 21091.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 20441.8 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/3-21G
ABC
0.82720 0.07428 0.07093

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.623 0.000
C2 0.983 -0.556 0.000
C3 2.450 -0.031 0.000
Cl4 -1.811 -0.037 0.000
H5 0.074 1.236 0.902
H6 0.074 1.236 -0.902
H7 0.804 -1.177 -0.888
H8 0.804 -1.177 0.888
H9 3.155 -0.873 0.000
H10 2.641 0.582 -0.893
H11 2.641 0.582 0.893

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.53532.53561.92751.09251.09252.16242.16243.49212.78792.7879
C21.53531.55862.84172.20262.20261.09841.09842.19552.20082.2008
C32.53561.55864.26092.83962.83962.19422.19421.09881.09981.0998
Cl41.92752.84174.26092.44622.44622.98762.98765.03624.58244.5824
H51.09252.20262.83962.44621.80323.09172.52093.84143.19952.6489
H61.09252.20262.83962.44621.80322.52093.09173.84142.64893.1995
H72.16241.09842.19422.98763.09172.52091.77672.53232.54403.1055
H82.16241.09842.19422.98762.52093.09171.77672.53233.10552.5440
H93.49212.19551.09885.03623.84143.84142.53232.53231.78351.7835
H102.78792.20081.09984.58243.19952.64892.54403.10551.78351.7857
H112.78792.20081.09984.58242.64893.19953.10552.54401.78351.7857

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 110.080 C1 C2 H7 109.251
C1 C2 H8 109.251 C2 C1 Cl4 109.779
C2 C1 H5 112.810 C2 C1 H6 112.810
C2 C3 H9 110.218 C2 C3 H10 110.575
C2 C3 H11 110.575 C3 C2 H7 110.135
C3 C2 H8 110.135 Cl4 C1 H5 104.791
Cl4 C1 H6 104.791 H5 C1 H6 111.226
H7 C2 H8 107.948 H9 C3 H10 108.426
H9 C3 H11 108.426 H10 C3 H11 108.554
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-574.701288
Energy at 298.15K-574.709033
Nuclear repulsion energy158.352970
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/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 3175 3077 7.07      
2 A 3117 3021 17.78      
3 A 3108 3012 15.13      
4 A 3095 3000 25.38      
5 A 3076 2981 2.28      
6 A 3032 2938 14.84      
7 A 3021 2928 14.30      
8 A 1585 1536 6.56      
9 A 1577 1528 6.75      
10 A 1553 1505 4.53      
11 A 1542 1495 4.25      
12 A 1478 1432 6.67      
13 A 1421 1377 1.62      
14 A 1370 1328 20.60      
15 A 1306 1266 15.16      
16 A 1261 1223 0.10      
17 A 1128 1093 0.16      
18 A 1098 1064 1.30      
19 A 1036 1005 2.68      
20 A 915 887 3.93      
21 A 848 822 9.71      
22 A 812 787 12.88      
23 A 593 575 22.00      
24 A 422 409 2.02      
25 A 295 286 0.97      
26 A 222 215 1.39      
27 A 138 134 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 21110.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 20460.4 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/3-21G
ABC
0.37055 0.10492 0.08994

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.114 0.947 0.324
C2 -1.192 0.555 -0.384
C3 -1.799 -0.767 0.157
Cl4 1.498 -0.342 -0.067
H5 0.526 1.895 -0.029
H6 0.026 0.932 1.413
H7 -1.905 1.382 -0.228
H8 -1.005 0.474 -1.464
H9 -2.734 -1.003 -0.370
H10 -1.093 -1.594 0.012
H11 -2.018 -0.676 1.232

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.53612.57421.93161.09221.09282.13802.16183.52062.82992.8287
C21.53611.55302.85342.20712.20341.10311.09882.19252.18772.1930
C32.57421.55303.33253.53962.79222.18612.19101.09881.09721.1001
Cl41.93162.85343.33252.43972.44633.81872.98094.29442.87843.7632
H51.09222.20713.53962.43971.80432.49252.53464.37513.84623.8298
H61.09282.20342.79222.44631.80432.57363.09053.81323.09762.6067
H72.13801.10312.18613.81872.49252.57361.77832.52883.09422.5254
H82.16181.09882.19102.98092.53463.09051.77832.52332.54223.1007
H93.52062.19251.09884.29444.37513.81322.52882.52331.78611.7847
H102.82992.18771.09722.87843.84623.09763.09422.54221.78611.7852
H112.82872.19301.10013.76323.82982.60672.52543.10071.78471.7852

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 112.881 C1 C2 H7 107.059
C1 C2 H8 109.132 C2 C1 Cl4 110.224
C2 C1 H5 113.139 C2 C1 H6 112.797
C2 C3 H9 110.365 C2 C3 H10 110.081
C2 C3 H11 110.331 C3 C2 H7 109.619
C3 C2 H8 110.254 Cl4 C1 H5 104.104
Cl4 C1 H6 104.527 H5 C1 H6 111.329
H7 C2 H8 107.721 H9 C3 H10 108.843
H9 C3 H11 108.507 H10 C3 H11 108.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability