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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 no anti 1A'
1 2 yes gauche 1A

Conformer 1 (anti)

Jump to S1C2
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-574.863186
Energy at 298.15K-574.870921
Nuclear repulsion energy157.038535
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' 3163 2999 22.10      
2 A' 3137 2973 15.58      
3 A' 3110 2948 5.37      
4 A' 3085 2925 15.11      
5 A' 1606 1522 7.03      
6 A' 1593 1510 2.35      
7 A' 1579 1497 2.72      
8 A' 1496 1419 6.57      
9 A' 1428 1354 5.87      
10 A' 1355 1285 18.50      
11 A' 1153 1093 3.65      
12 A' 1026 972 3.04      
13 A' 913 865 9.87      
14 A' 737 699 33.69      
15 A' 370 351 3.63      
16 A' 245 232 1.98      
17 A" 3202 3035 14.80      
18 A" 3166 3001 22.68      
19 A" 3145 2982 1.64      
20 A" 1603 1520 8.68      
21 A" 1393 1320 0.01      
22 A" 1319 1251 0.16      
23 A" 1158 1097 1.37      
24 A" 924 876 0.12      
25 A" 784 744 4.80      
26 A" 246 234 0.03      
27 A" 126 119 1.61      

Unscaled Zero Point Vibrational Energy (zpe) 21529.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 20410.1 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/3-21G*
ABC
0.84807 0.07756 0.07405

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 0.599 0.000
C2 0.910 -0.639 0.000
C3 2.402 -0.216 0.000
Cl4 -1.758 0.115 0.000
H5 0.159 1.206 0.893
H6 0.159 1.206 -0.893
H7 0.689 -1.245 -0.885
H8 0.689 -1.245 0.885
H9 3.048 -1.100 0.000
H10 2.634 0.381 -0.889
H11 2.634 0.381 0.889

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.53682.53671.82331.09111.09112.15782.15783.48952.78812.7881
C21.53681.55112.77272.18292.18291.09471.09472.18712.19112.1911
C32.53671.55114.17342.80172.80172.18572.18571.09461.09541.0954
Cl41.82332.77274.17342.37942.37942.93582.93584.95734.48844.4884
H51.09112.18292.80172.37941.78533.07322.50693.80243.15872.6083
H61.09112.18292.80172.37941.78532.50693.07323.80242.60833.1587
H72.15781.09472.18572.93583.07322.50691.77002.52412.53443.0936
H82.15781.09472.18572.93582.50693.07321.77002.52413.09362.5344
H93.48952.18711.09464.95733.80243.80242.52412.52411.77581.7758
H102.78812.19111.09544.48843.15872.60832.53443.09361.77581.7781
H112.78812.19111.09544.48842.60833.15873.09362.53441.77581.7781

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 110.472 C1 C2 H7 109.012
C1 C2 H8 109.012 C2 C1 Cl4 110.927
C2 C1 H5 111.207 C2 C1 H6 111.207
C2 C3 H9 110.324 C2 C3 H10 110.597
C2 C3 H11 110.597 C3 C2 H7 110.204
C3 C2 H8 110.204 Cl4 C1 H5 106.753
Cl4 C1 H6 106.753 H5 C1 H6 109.803
H7 C2 H8 107.880 H9 C3 H10 108.368
H9 C3 H11 108.368 H10 C3 H11 108.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-574.863216
Energy at 298.15K-574.871079
Nuclear repulsion energy161.446882
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 3198 3032 9.35      
2 A 3179 3014 16.36      
3 A 3161 2997 29.50      
4 A 3142 2978 8.52      
5 A 3131 2968 6.34      
6 A 3089 2929 13.74      
7 A 3085 2925 13.41      
8 A 1609 1526 7.17      
9 A 1601 1518 6.38      
10 A 1577 1495 6.96      
11 A 1574 1492 3.01      
12 A 1497 1419 7.25      
13 A 1440 1365 2.18      
14 A 1407 1334 21.34      
15 A 1347 1277 4.26      
16 A 1298 1231 0.20      
17 A 1162 1102 0.27      
18 A 1133 1074 1.40      
19 A 1058 1003 2.03      
20 A 940 891 4.14      
21 A 867 822 11.12      
22 A 831 788 14.25      
23 A 656 622 19.97      
24 A 441 418 1.40      
25 A 306 290 0.72      
26 A 232 220 1.12      
27 A 144 136 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 21551.6 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 20431.0 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
0.38447 0.10954 0.09389

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 0.179 0.902 0.318
C2 -1.156 0.573 -0.370
C3 -1.790 -0.738 0.151
Cl4 1.449 -0.349 -0.070
H5 0.579 1.859 -0.021
H6 0.070 0.909 1.404
H7 -1.836 1.414 -0.180
H8 -0.993 0.510 -1.451
H9 -2.743 -0.928 -0.353
H10 -1.120 -1.582 -0.035
H11 -1.975 -0.669 1.229

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.53792.56801.82481.09091.09142.13752.15853.51242.82532.8172
C21.53791.54642.77952.18772.18351.09831.09512.18402.18072.1838
C32.56801.54643.26953.51902.78312.17842.18201.09471.09331.0957
Cl41.82482.77953.26952.37352.37853.72962.93424.24092.84953.6759
H51.09092.18773.51902.37351.78662.46012.51684.34853.83703.8044
H61.09142.18352.78312.37851.78662.52993.07343.79213.11352.5895
H72.13751.09832.17843.72962.46012.52991.77272.51813.08402.5191
H82.15851.09512.18202.93422.51683.07341.77272.51742.52983.0884
H93.51242.18401.09474.24094.34853.79212.51812.51741.77821.7774
H102.82532.18071.09332.84953.83703.11353.08402.52981.77821.7780
H112.81722.18381.09573.67593.80442.58952.51913.08841.77741.7780

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 112.736 C1 C2 H7 107.174
C1 C2 H8 108.964 C2 C1 Cl4 111.213
C2 C1 H5 111.521 C2 C1 H6 111.152
C2 C3 H9 110.407 C2 C3 H10 110.223
C2 C3 H11 110.325 C3 C2 H7 109.748
C3 C2 H8 110.224 Cl4 C1 H5 106.244
Cl4 C1 H6 106.575 H5 C1 H6 109.909
H7 C2 H8 107.835 H9 C3 H10 108.729
H9 C3 H11 108.477 H10 C3 H11 108.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability