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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-2341.990969
Energy at 298.15K-2341.998111
Nuclear repulsion energy287.206888
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 CID/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 3189 2971 30.75      
2 A1 3111 2899 16.21      
3 A1 1582 1474 11.87      
4 A1 1440 1341 4.64      
5 A1 980 913 54.77      
6 A1 598 557 2.87      
7 A1 222 207 1.18      
8 A2 3194 2976 0.00      
9 A2 1562 1455 0.00      
10 A2 845 788 0.00      
11 A2 140 131 0.00      
12 E 3195 2977 13.40      
12 E 3195 2977 13.40      
13 E 3188 2970 4.39      
13 E 3188 2970 4.39      
14 E 3110 2897 16.79      
14 E 3110 2897 16.79      
15 E 1576 1468 15.04      
15 E 1576 1468 15.04      
16 E 1569 1462 5.58      
16 E 1569 1462 5.58      
17 E 1415 1319 4.38      
17 E 1415 1319 4.38      
18 E 987 919 21.63      
18 E 987 919 21.63      
19 E 869 810 0.63      
19 E 869 810 0.63      
20 E 608 566 13.69      
20 E 608 566 13.69      
21 E 205 191 0.35      
21 E 205 191 0.35      
22 E 157 147 0.02      
22 E 157 147 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 25310.8 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 23579.6 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 CID/3-21G
ABC
0.15406 0.15406 0.11015

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.467
C2 0.000 1.735 -0.512
C3 1.503 -0.868 -0.512
C4 -1.503 -0.868 -0.512
H5 0.000 1.589 -1.595
H6 1.376 -0.794 -1.595
H7 -1.376 -0.794 -1.595
H8 -0.886 2.310 -0.233
H9 2.443 -0.388 -0.233
H10 -1.558 -1.922 -0.233
H11 0.886 2.310 -0.233
H12 1.558 -1.922 -0.233
H13 -2.443 -0.388 -0.233

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.99231.99231.99232.60312.60312.60312.57102.57102.57102.57102.57102.5710
C21.99233.00553.00551.09293.07663.07661.09213.24903.98491.09213.98493.2490
C31.99233.00553.00553.07661.09293.07663.98491.09213.24903.24901.09213.9849
C41.99233.00553.00553.07663.07661.09293.24903.98491.09213.98493.24901.0921
H52.60311.09293.07663.07662.75202.75201.77763.42554.07531.77764.07533.4255
H62.60313.07661.09293.07662.75202.75204.07531.77763.42553.42551.77764.0753
H72.60313.07663.07661.09292.75202.75203.42554.07531.77764.07533.42551.7776
H82.57101.09213.98493.24901.77764.07533.42554.28504.28501.77114.88673.1155
H92.57103.24901.09213.98493.42551.77764.07534.28504.28503.11551.77114.8867
H102.57103.98493.24901.09214.07533.42551.77764.28504.28504.88673.11551.7711
H112.57101.09213.24903.98491.77763.42554.07531.77113.11554.88674.28504.2850
H122.57103.98491.09213.24904.07531.77763.42554.88671.77113.11554.28504.2850
H132.57103.24903.98491.09213.42554.07531.77763.11554.88671.77114.28504.2850

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 111.732 As1 C2 H8 109.442
As1 C2 H11 109.442 As1 C3 H6 111.732
As1 C3 H9 109.442 As1 C3 H12 109.442
As1 C4 H7 111.732 As1 C4 H10 109.442
As1 C4 H13 109.442 C2 As1 C3 97.926
C2 As1 C4 97.926 C3 As1 C4 97.926
H5 C2 H8 108.894 H5 C2 H11 108.894
H6 C3 H9 108.894 H6 C3 H12 108.894
H7 C4 H10 108.894 H7 C4 H13 108.894
H8 C2 H11 108.371 H9 C3 H12 108.371
H10 C4 H13 108.371
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability