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All results from a given calculation for As(CH3)3 (trimethyl arsine)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-2351.464772
Energy at 298.15K-2351.472265
Nuclear repulsion energy292.993386
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3246 3033 25.41      
2 A1 3129 2924 14.41      
3 A1 1559 1457 4.23      
4 A1 1368 1279 2.25      
5 A1 941 879 33.82      
6 A1 599 559 1.45      
7 A1 269 252 0.52      
8 A2 3251 3037 0.00      
9 A2 1527 1427 0.00      
10 A2 789 737 0.00      
11 A2 183 171 0.00      
12 E 3251 3038 10.18      
12 E 3251 3038 10.18      
13 E 3247 3034 3.53      
13 E 3247 3034 3.53      
14 E 3132 2927 12.11      
14 E 3132 2927 12.11      
15 E 1542 1441 7.38      
15 E 1542 1441 7.38      
16 E 1531 1430 3.07      
16 E 1531 1430 3.07      
17 E 1341 1253 0.24      
17 E 1341 1253 0.24      
18 E 945 883 16.84      
18 E 945 883 16.84      
19 E 824 770 0.37      
19 E 824 770 0.37      
20 E 617 577 14.00      
20 E 617 577 14.00      
21 E 250 234 0.15      
21 E 250 234 0.15      
22 E 218 203 0.02      
22 E 218 203 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 25327.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 23665.9 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/6-31G**
ABC
0.15990 0.15990 0.11666

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.469
C2 0.000 1.684 -0.516
C3 1.459 -0.842 -0.516
C4 -1.459 -0.842 -0.516
H5 0.000 1.507 -1.589
H6 1.305 -0.753 -1.589
H7 -1.305 -0.753 -1.589
H8 -0.880 2.258 -0.239
H9 2.396 -0.367 -0.239
H10 -1.516 -1.892 -0.239
H11 0.880 2.258 -0.239
H12 1.516 -1.892 -0.239
H13 -2.396 -0.367 -0.239

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.95121.95121.95122.55112.55112.55112.52542.52542.52542.52542.52542.5254
C21.95122.91712.91711.08782.96592.96591.08693.16613.89361.08693.89363.1661
C31.95122.91712.91712.96591.08782.96593.89361.08693.16613.16611.08693.8936
C41.95122.91712.91712.96592.96591.08783.16613.89361.08693.89363.16611.0869
H52.55111.08782.96592.96592.60992.60991.77833.32773.95851.77833.95853.3277
H62.55112.96591.08782.96592.60992.60993.95851.77833.32773.32771.77833.9585
H72.55112.96592.96591.08782.60992.60993.32773.95851.77833.95853.32771.7783
H82.52541.08693.89363.16611.77833.95853.32774.19844.19841.76074.79213.0313
H92.52543.16611.08693.89363.32771.77833.95854.19844.19843.03131.76074.7921
H102.52543.89363.16611.08693.95853.32771.77834.19844.19844.79213.03131.7607
H112.52541.08693.16613.89361.77833.32773.95851.76073.03134.79214.19844.1984
H122.52543.89361.08693.16613.95851.77833.32774.79211.76073.03134.19844.1984
H132.52543.16613.89361.08693.32773.95851.77833.03134.79211.76074.19844.1984

picture of trimethyl arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
As1 C2 H5 110.945 As1 C2 H8 109.117
As1 C2 H11 109.117 As1 C3 H6 110.945
As1 C3 H9 109.117 As1 C3 H12 109.117
As1 C4 H7 110.945 As1 C4 H10 109.117
As1 C4 H13 109.117 C2 As1 C3 96.751
C2 As1 C4 96.751 C3 As1 C4 96.751
H5 C2 H8 109.711 H5 C2 H11 109.711
H6 C3 H9 109.711 H6 C3 H12 109.711
H7 C4 H10 109.711 H7 C4 H13 109.711
H8 C2 H11 108.188 H9 C3 H12 108.188
H10 C4 H13 108.188
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability