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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-577.778728
Energy at 298.15K-577.786482
Nuclear repulsion energy159.108624
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/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' 3221 3025 23.90      
2 A' 3162 2970 27.02      
3 A' 3138 2947 9.87      
4 A' 3119 2930 23.72      
5 A' 1554 1459 7.21      
6 A' 1540 1446 0.78      
7 A' 1534 1441 2.24      
8 A' 1461 1372 2.63      
9 A' 1428 1341 15.66      
10 A' 1339 1258 22.51      
11 A' 1157 1087 0.37      
12 A' 1088 1022 1.70      
13 A' 941 884 12.36      
14 A' 792 743 28.94      
15 A' 377 354 2.11      
16 A' 242 228 2.01      
17 A" 3236 3039 21.21      
18 A" 3214 3019 25.89      
19 A" 3191 2997 0.54      
20 A" 1547 1453 9.05      
21 A" 1352 1270 0.04      
22 A" 1287 1209 0.89      
23 A" 1142 1072 1.26      
24 A" 899 844 0.04      
25 A" 774 727 2.00      
26 A" 245 230 0.01      
27 A" 124 117 1.48      

Unscaled Zero Point Vibrational Energy (zpe) 21551.4 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 20241.1 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 MP2=FULL/6-31+G**
ABC
0.87386 0.07963 0.07607

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.581 0.000
C2 0.893 -0.643 0.000
C3 2.364 -0.245 0.000
Cl4 -1.732 0.141 0.000
H5 0.174 1.190 0.884
H6 0.174 1.190 -0.884
H7 0.667 -1.250 -0.877
H8 0.667 -1.250 0.877
H9 3.003 -1.126 0.000
H10 2.611 0.346 -0.882
H11 2.611 0.346 0.882

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.51462.50441.78741.08741.08742.13632.13633.45392.76572.7657
C21.51461.52462.73932.15762.15761.09001.09002.16452.16972.1697
C32.50441.52464.11482.76332.76332.15902.15901.08821.08951.0895
Cl41.78742.73934.11482.34892.34892.90792.90794.90134.43664.4366
H51.08742.15762.76332.34891.76793.04842.48863.76083.12512.5786
H61.08742.15762.76332.34891.76792.48863.04843.76082.57863.1251
H72.13631.09002.15902.90793.04842.48861.75342.49812.51543.0690
H82.13631.09002.15902.90792.48863.04841.75342.49813.06902.5154
H93.45392.16451.08824.90133.76083.76082.49812.49811.76021.7602
H102.76572.16971.08954.43663.12512.57862.51543.06901.76021.7632
H112.76572.16971.08954.43662.57863.12513.06902.51541.76021.7632

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 110.981 C1 C2 H7 109.121
C1 C2 H8 109.121 C2 C1 Cl4 111.852
C2 C1 H5 110.970 C2 C1 H6 110.970
C2 C3 H9 110.768 C2 C3 H10 111.102
C2 C3 H11 111.102 C3 C2 H7 110.219
C3 C2 H8 110.219 Cl4 C1 H5 107.052
Cl4 C1 H6 107.052 H5 C1 H6 108.761
H7 C2 H8 107.086 H9 C3 H10 107.854
H9 C3 H11 107.854 H10 C3 H11 108.021
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-577.778587
Energy at 298.15K-577.786453
Nuclear repulsion energy163.242005
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/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 3235 3039 13.95      
2 A 3234 3037 15.62      
3 A 3216 3020 30.30      
4 A 3180 2987 16.68      
5 A 3161 2968 15.10      
6 A 3124 2934 20.25      
7 A 3117 2928 23.79      
8 A 1555 1460 6.93      
9 A 1546 1452 6.62      
10 A 1527 1434 3.92      
11 A 1522 1430 5.39      
12 A 1464 1375 7.10      
13 A 1422 1335 0.42      
14 A 1390 1305 35.98      
15 A 1323 1243 1.47      
16 A 1277 1199 0.67      
17 A 1150 1080 0.48      
18 A 1125 1057 1.20      
19 A 1090 1023 2.74      
20 A 933 876 7.65      
21 A 899 844 3.79      
22 A 821 771 14.88      
23 A 707 664 13.93      
24 A 435 409 1.11      
25 A 306 288 0.35      
26 A 226 213 0.85      
27 A 138 130 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 21560.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 20249.9 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/6-31+G**
ABC
0.39846 0.11123 0.09556

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.187 0.879 0.307
C2 -1.140 0.565 -0.356
C3 -1.785 -0.719 0.144
Cl4 1.436 -0.346 -0.068
H5 0.578 1.835 -0.030
H6 0.083 0.903 1.390
H7 -1.800 1.412 -0.153
H8 -1.000 0.523 -1.437
H9 -2.754 -0.874 -0.328
H10 -1.160 -1.582 -0.075
H11 -1.940 -0.678 1.222

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.51632.54401.78961.08651.08792.10832.13923.48182.83152.7905
C21.51631.52192.74772.16102.15821.09291.09062.16212.16522.1626
C32.54401.52193.25013.48422.77032.15212.15891.08841.08731.0900
Cl41.78962.74773.25012.34422.34893.68412.92634.23102.87573.6298
H51.08652.16103.48422.34421.76932.41842.48734.30403.83383.7717
H61.08792.15822.77032.34891.76932.48723.05063.76233.14092.5731
H72.10831.09292.15213.68412.41842.48721.75442.48283.06252.5061
H82.13921.09062.15892.92632.48733.05061.75442.50132.51253.0657
H93.48182.16211.08844.23104.30403.76232.48282.50131.76191.7619
H102.83152.16521.08732.87573.83383.14093.06252.51251.76191.7626
H112.79052.16261.09003.62983.77172.57312.50613.06571.76191.7626

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 113.715 C1 C2 H7 106.673
C1 C2 H8 109.198 C2 C1 Cl4 112.170
C2 C1 H5 111.169 C2 C1 H6 110.861
C2 C3 H9 110.751 C2 C3 H10 111.069
C2 C3 H11 110.693 C3 C2 H7 109.692
C3 C2 H8 110.363 Cl4 C1 H5 106.621
Cl4 C1 H6 106.894 H5 C1 H6 108.920
H7 C2 H8 106.921 H9 C3 H10 108.153
H9 C3 H11 107.960 H10 C3 H11 108.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability