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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-2342.233835
Energy at 298.15K-2342.241254
Nuclear repulsion energy288.669369
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 MP2/3-21G*
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 3161 3007 25.77      
2 A1 3067 2918 14.66      
3 A1 1587 1510 7.39      
4 A1 1398 1330 2.51      
5 A1 967 920 39.89      
6 A1 596 567 1.03      
7 A1 256 243 0.28      
8 A2 3164 3010 0.00      
9 A2 1561 1485 0.00      
10 A2 820 780 0.00      
11 A2 182 173 0.00      
12 E 3164 3010 12.09      
12 E 3164 3010 12.09      
13 E 3160 3006 5.25      
13 E 3160 3006 5.25      
14 E 3070 2921 12.09      
14 E 3070 2921 12.09      
15 E 1575 1498 9.31      
15 E 1575 1498 9.31      
16 E 1568 1492 3.41      
16 E 1568 1492 3.41      
17 E 1375 1308 0.45      
17 E 1375 1308 0.45      
18 E 968 921 16.89      
18 E 968 921 16.89      
19 E 855 814 1.59      
19 E 855 814 1.59      
20 E 623 593 10.71      
20 E 623 593 10.71      
21 E 239 227 0.07      
21 E 239 227 0.07      
22 E 189 179 0.00      
22 E 189 179 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 25164.6 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 23939.1 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 MP2/3-21G*
ABC
0.15429 0.15429 0.11443

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.489
C2 0.000 1.702 -0.537
C3 1.474 -0.851 -0.537
C4 -1.474 -0.851 -0.537
H5 0.000 1.493 -1.612
H6 1.293 -0.747 -1.612
H7 -1.293 -0.747 -1.612
H8 -0.892 2.281 -0.272
H9 2.421 -0.368 -0.272
H10 -1.529 -1.913 -0.272
H11 0.892 2.281 -0.272
H12 1.529 -1.913 -0.272
H13 -2.421 -0.368 -0.272

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.98721.98721.98722.57762.57762.57762.56422.56422.56422.56422.56422.5642
C21.98722.94842.94841.09602.97082.97081.09533.19653.93391.09533.93393.1965
C31.98722.94842.94842.97081.09602.97083.93391.09533.19653.19651.09533.9339
C41.98722.94842.94842.97082.97081.09603.19653.93391.09533.93393.19651.0953
H52.57761.09602.97082.97082.58602.58601.79243.33503.96661.79243.96663.3350
H62.57762.97081.09602.97082.58602.58603.96661.79243.33503.33501.79243.9666
H72.57762.97082.97081.09602.58602.58603.33503.96661.79243.96663.33501.7924
H82.56421.09533.93393.19651.79243.96663.33504.24144.24141.78334.84193.0586
H92.56423.19651.09533.93393.33501.79243.96664.24144.24143.05861.78334.8419
H102.56423.93393.19651.09533.96663.33501.79244.24144.24144.84193.05861.7833
H112.56421.09533.19653.93391.79243.33503.96661.78333.05864.84194.24144.2414
H122.56423.93391.09533.19653.96661.79243.33504.84191.78333.05864.24144.2414
H132.56423.19653.93391.09533.33503.96661.79243.05864.84191.78334.24144.2414

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 110.055 As1 C2 H8 109.124
As1 C2 H11 109.124 As1 C3 H6 110.055
As1 C3 H9 109.124 As1 C3 H12 109.124
As1 C4 H7 110.055 As1 C4 H10 109.124
As1 C4 H13 109.124 C2 As1 C3 95.778
C2 As1 C4 95.778 C3 As1 C4 95.778
H5 C2 H8 109.764 H5 C2 H11 109.764
H6 C3 H9 109.764 H6 C3 H12 109.764
H7 C4 H10 109.764 H7 C4 H13 109.764
H8 C2 H11 108.989 H9 C3 H12 108.989
H10 C4 H13 108.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability