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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-2351.484758
Energy at 298.15K-2351.492138
Nuclear repulsion energy290.638871
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 CCSD(T)/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3200 3035        
2 A1 3091 2932        
3 A1 1548 1468        
4 A1 1359 1289        
5 A1 933 885        
6 A1 573 544        
7 A1 263 249        
8 A2 3197 3033        
9 A2 1519 1441        
10 A2 783 743        
11 A2 181 172        
12 E 3201 3036        
12 E 3201 3036        
13 E 3197 3032        
13 E 3197 3032        
14 E 3093 2934        
14 E 3093 2934        
15 E 1533 1454        
15 E 1533 1454        
16 E 1522 1444        
16 E 1522 1444        
17 E 1332 1263        
17 E 1332 1263        
18 E 935 887        
18 E 935 887        
19 E 816 774        
19 E 816 774        
20 E 593 562        
20 E 593 562        
21 E 243 231        
21 E 242 230        
22 E 211 200        
22 E 210 199        

Unscaled Zero Point Vibrational Energy (zpe) 24997.2 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 23709.8 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 CCSD(T)/6-31G**
ABC
0.15704 0.15704 0.11497

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.476
C2 0.000 1.697 -0.523
C3 1.470 -0.849 -0.523
C4 -1.470 -0.849 -0.523
H5 0.000 1.513 -1.599
H6 1.310 -0.756 -1.599
H7 -1.310 -0.756 -1.599
H8 -0.884 2.274 -0.249
H9 2.411 -0.371 -0.249
H10 -1.527 -1.902 -0.249
H11 0.884 2.274 -0.249
H12 1.527 -1.902 -0.249
H13 -2.411 -0.371 -0.249

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.96981.96981.96982.56822.56822.56822.54492.54492.54492.54492.54492.5449
C21.96982.93992.93991.09132.98252.98251.09043.18853.91991.09043.91993.1885
C31.96982.93992.93992.98251.09132.98253.91991.09043.18853.18851.09043.9199
C41.96982.93992.93992.98252.98251.09133.18853.91991.09043.91993.18851.0904
H52.56821.09132.98252.98252.62062.62061.78413.34453.97731.78413.97733.3445
H62.56822.98251.09132.98252.62062.62063.97731.78413.34453.34451.78413.9773
H72.56822.98252.98251.09132.62062.62063.34453.97731.78413.97733.34451.7841
H82.54491.09043.91993.18851.78413.97733.34454.22514.22511.76824.82203.0538
H92.54493.18851.09043.91993.34451.78413.97734.22514.22513.05381.76824.8220
H102.54493.91993.18851.09043.97733.34451.78414.22514.22514.82203.05381.7682
H112.54491.09043.18853.91991.78413.34453.97731.76823.05384.82204.22514.2251
H122.54493.91991.09043.18853.97731.78413.34454.82201.76823.05384.22514.2251
H132.54493.18853.91991.09043.34453.97731.78413.05384.82201.76824.22514.2251

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 110.765 As1 C2 H8 109.123
As1 C2 H11 109.123 As1 C3 H6 110.765
As1 C3 H9 109.123 As1 C3 H12 109.123
As1 C4 H7 110.765 As1 C4 H10 109.123
As1 C4 H13 109.123 C2 As1 C3 96.533
C2 As1 C4 96.533 C3 As1 C4 96.533
H5 C2 H8 109.717 H5 C2 H11 109.717
H6 C3 H9 109.717 H6 C3 H12 109.717
H7 C4 H10 109.717 H7 C4 H13 109.717
H8 C2 H11 108.353 H9 C3 H12 108.353
H10 C4 H13 108.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability