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

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 yes C3V 1A1
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-2342.250623
Energy at 298.15K-2342.258050
Nuclear repulsion energy288.828156
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
4/u)
Dep P Dep U
1 A1 3162 2997 25.56      
2 A1 3068 2909 14.58      
3 A1 1587 1505 7.39      
4 A1 1398 1325 2.61      
5 A1 966 916 39.97      
6 A1 597 566 1.04      
7 A1 257 243 0.29      
8 A2 3165 3000 0.00      
9 A2 1561 1479 0.00      
10 A2 819 776 0.00      
11 A2 183 173 0.00      
12 E 3165 3001 11.97      
12 E 3165 3001 11.97      
13 E 3161 2997 5.19      
13 E 3161 2997 5.19      
14 E 3071 2911 11.98      
14 E 3071 2911 11.98      
15 E 1575 1493 9.45      
15 E 1575 1493 9.45      
16 E 1568 1487 3.34      
16 E 1568 1487 3.34      
17 E 1375 1304 0.52      
17 E 1375 1304 0.52      
18 E 967 917 16.94      
18 E 967 917 16.94      
19 E 854 810 1.56      
19 E 854 810 1.56      
20 E 624 591 10.79      
20 E 624 591 10.79      
21 E 240 228 0.07      
21 E 240 228 0.07      
22 E 190 180 0.00      
22 E 190 180 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 25170.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 23861.3 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
0.15446 0.15446 0.11458

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.701 -0.536
C3 1.473 -0.851 -0.536
C4 -1.473 -0.851 -0.536
H5 0.000 1.492 -1.612
H6 1.292 -0.746 -1.612
H7 -1.292 -0.746 -1.612
H8 -0.892 2.279 -0.272
H9 2.420 -0.368 -0.272
H10 -1.528 -1.912 -0.272
H11 0.892 2.279 -0.272
H12 1.528 -1.912 -0.272
H13 -2.420 -0.368 -0.272

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.98611.98611.98612.57622.57622.57622.56272.56272.56272.56272.56272.5627
C21.98612.94642.94641.09582.96862.96861.09513.19453.93171.09513.93173.1945
C31.98612.94642.94642.96861.09582.96863.93171.09513.19453.19451.09513.9317
C41.98612.94642.94642.96862.96861.09583.19453.93171.09513.93173.19451.0951
H52.57621.09582.96862.96862.58342.58341.79233.33293.96411.79233.96413.3329
H62.57622.96861.09582.96862.58342.58343.96411.79233.33293.33291.79233.9641
H72.57622.96862.96861.09582.58342.58343.33293.96411.79233.96413.33291.7923
H82.56271.09513.93173.19451.79233.96413.33294.23914.23911.78304.83933.0563
H92.56273.19451.09513.93173.33291.79233.96414.23914.23913.05631.78304.8393
H102.56273.93173.19451.09513.96413.33291.79234.23914.23914.83933.05631.7830
H112.56271.09513.19453.93171.79233.33293.96411.78303.05634.83934.23914.2391
H122.56273.93171.09513.19453.96411.79233.33294.83931.78303.05634.23914.2391
H132.56273.19453.93171.09513.33293.96411.79233.05634.83931.78304.23914.2391

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 110.043 As1 C2 H8 109.108
As1 C2 H11 109.108 As1 C3 H6 110.043
As1 C3 H9 109.108 As1 C3 H12 109.108
As1 C4 H7 110.043 As1 C4 H10 109.108
As1 C4 H13 109.108 C2 As1 C3 95.766
C2 As1 C4 95.766 C3 As1 C4 95.766
H5 C2 H8 109.783 H5 C2 H11 109.783
H6 C3 H9 109.783 H6 C3 H12 109.783
H7 C4 H10 109.783 H7 C4 H13 109.783
H8 C2 H11 108.993 H9 C3 H12 108.993
H10 C4 H13 108.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability