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

using model chemistry: MP2=FULL/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=FULL/3-21G
 hartrees
Energy at 0K-574.664768
Energy at 298.15K-574.672450
Nuclear repulsion energy154.705705
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=FULL/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' 3165 3022 25.56      
2 A' 3159 3017 6.68      
3 A' 3114 2973 5.74      
4 A' 3086 2946 15.69      
5 A' 1605 1533 6.83      
6 A' 1592 1520 3.21      
7 A' 1572 1501 2.46      
8 A' 1496 1428 6.23      
9 A' 1424 1359 4.93      
10 A' 1325 1265 29.56      
11 A' 1153 1101 2.70      
12 A' 1023 977 5.64      
13 A' 917 875 10.48      
14 A' 696 665 34.28      
15 A' 355 339 4.04      
16 A' 234 223 2.66      
17 A" 3234 3088 8.62      
18 A" 3170 3027 25.26      
19 A" 3148 3006 2.52      
20 A" 1603 1530 8.71      
21 A" 1391 1328 0.05      
22 A" 1310 1251 0.09      
23 A" 1121 1070 1.14      
24 A" 909 868 0.15      
25 A" 782 746 5.00      
26 A" 248 237 0.05      
27 A" 122 116 1.82      

Unscaled Zero Point Vibrational Energy (zpe) 21477.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 20506.2 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=FULL/3-21G
ABC
0.83617 0.07487 0.07151

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 -0.559 0.000
C3 2.440 -0.037 0.000
Cl4 -1.804 -0.029 0.000
H5 0.080 1.227 0.898
H6 0.080 1.227 -0.898
H7 0.799 -1.178 -0.885
H8 0.799 -1.178 0.885
H9 3.142 -0.877 0.000
H10 2.631 0.573 -0.889
H11 2.631 0.573 0.889

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52912.52591.91581.08891.08892.15432.15433.47852.77732.7773
C21.52911.55282.83182.19182.19181.09441.09442.18722.19232.1923
C32.52591.55284.24392.82382.82382.18562.18561.09451.09521.0952
Cl41.91582.83184.24392.43582.43582.98002.98005.01794.56284.5628
H51.08892.19182.82382.43581.79533.07902.51053.82203.18222.6332
H61.08892.19182.82382.43581.79532.51053.07903.82202.63323.1822
H72.15431.09442.18562.98003.07902.51051.77002.52212.53403.0934
H82.15431.09442.18562.98002.51053.07901.77002.52213.09342.5340
H93.47852.18721.09455.01793.82203.82202.52212.52211.77621.7762
H102.77732.19231.09524.56283.18222.63322.53403.09341.77621.7785
H112.77732.19231.09524.56282.63323.18223.09342.53401.77621.7785

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 110.090 C1 C2 H7 109.282
C1 C2 H8 109.282 C2 C1 Cl4 110.075
C2 C1 H5 112.612 C2 C1 H6 112.612
C2 C3 H9 110.218 C2 C3 H10 110.578
C2 C3 H11 110.578 C3 C2 H7 110.105
C3 C2 H8 110.105 Cl4 C1 H5 104.965
Cl4 C1 H6 104.965 H5 C1 H6 111.048
H7 C2 H8 107.938 H9 C3 H10 108.417
H9 C3 H11 108.417 H10 C3 H11 108.566
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-574.664661
Energy at 298.15K-574.672475
Nuclear repulsion energy159.058240
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=FULL/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 3085 6.45      
2 A 3182 3039 13.75      
3 A 3164 3021 34.15      
4 A 3158 3016 4.89      
5 A 3138 2997 1.97      
6 A 3091 2951 14.10      
7 A 3081 2941 11.64      
8 A 1610 1537 6.90      
9 A 1602 1529 7.13      
10 A 1575 1504 4.93      
11 A 1567 1496 4.55      
12 A 1497 1429 7.09      
13 A 1439 1374 1.46      
14 A 1392 1329 23.33      
15 A 1329 1269 13.54      
16 A 1284 1226 0.10      
17 A 1144 1093 0.14      
18 A 1115 1064 1.34      
19 A 1057 1009 3.20      
20 A 930 888 4.69      
21 A 865 826 10.63      
22 A 824 787 14.24      
23 A 615 587 21.23      
24 A 430 410 1.84      
25 A 302 288 0.91      
26 A 227 217 1.43      
27 A 142 135 1.16      

Unscaled Zero Point Vibrational Energy (zpe) 21493.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 20521.7 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=FULL/3-21G
ABC
0.37391 0.10588 0.09071

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.117 0.941 0.320
C2 -1.188 0.555 -0.380
C3 -1.792 -0.765 0.155
Cl4 1.491 -0.341 -0.067
H5 0.524 1.887 -0.032
H6 0.027 0.932 1.406
H7 -1.897 1.379 -0.216
H8 -1.008 0.480 -1.457
H9 -2.726 -0.996 -0.366
H10 -1.089 -1.588 0.002
H11 -2.003 -0.680 1.227

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.53012.56481.91891.08871.08932.12912.15383.50742.81992.8181
C21.53011.54692.84212.19692.19261.09901.09482.18422.17902.1843
C32.56481.54693.31733.52562.78382.17792.18251.09451.09291.0956
Cl41.91892.84213.31732.42922.43563.80222.97564.27792.86673.7415
H51.08872.19693.52562.42921.79642.48042.52214.35713.83153.8157
H61.08932.19262.78382.43561.79642.55573.07813.79913.09312.5982
H72.12911.09902.17793.80222.48042.55571.77152.51953.08232.5158
H82.15381.09482.18252.97562.52213.07811.77152.51362.53203.0885
H93.50742.18421.09454.27794.35713.79912.51952.51361.77881.7775
H102.81992.17901.09292.86673.83153.09313.08232.53201.77881.7781
H112.81812.18431.09563.74153.81572.59822.51583.08851.77751.7781

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 112.924 C1 C2 H7 107.014
C1 C2 H8 109.150 C2 C1 Cl4 110.471
C2 C1 H5 112.959 C2 C1 H6 112.576
C2 C3 H9 110.389 C2 C3 H10 110.072
C2 C3 H11 110.334 C3 C2 H7 109.633
C3 C2 H8 110.235 Cl4 C1 H5 104.319
Cl4 C1 H6 104.739 H5 C1 H6 111.136
H7 C2 H8 107.707 H9 C3 H10 108.816
H9 C3 H11 108.506 H10 C3 H11 108.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability