return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-2342.044355
Energy at 298.15K-2342.051350
Nuclear repulsion energy285.498442
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 QCISD/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 3102 3006 33.16      
2 A1 3023 2930 17.22      
3 A1 1547 1499 10.04      
4 A1 1401 1358 3.21      
5 A1 951 922 48.78      
6 A1 574 556 2.63      
7 A1 214 208 1.13      
8 A2 3108 3012 0.00      
9 A2 1527 1480 0.00      
10 A2 826 800 0.00      
11 A2 137 133 0.00      
12 E 3109 3013 15.35      
12 E 3109 3013 15.35      
13 E 3101 3005 5.48      
13 E 3101 3005 5.48      
14 E 3025 2931 17.41      
14 E 3025 2931 17.41      
15 E 1540 1493 12.93      
15 E 1540 1493 12.93      
16 E 1534 1487 4.72      
16 E 1534 1487 4.72      
17 E 1377 1334 1.87      
17 E 1377 1334 1.87      
18 E 960 931 19.22      
18 E 960 931 19.22      
19 E 847 821 0.66      
19 E 847 821 0.66      
20 E 583 565 11.87      
20 E 583 565 11.87      
21 E 198 191 0.31      
21 E 198 191 0.31      
22 E 151 147 0.03      
22 E 151 147 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 24628.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 23869.8 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 QCISD/3-21G
ABC
0.15192 0.15192 0.10944

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.475
C2 0.000 1.741 -0.521
C3 1.508 -0.870 -0.521
C4 -1.508 -0.870 -0.521
H5 0.000 1.583 -1.609
H6 1.371 -0.792 -1.609
H7 -1.371 -0.792 -1.609
H8 -0.891 2.320 -0.244
H9 2.455 -0.388 -0.244
H10 -1.564 -1.932 -0.244
H11 0.891 2.320 -0.244
H12 1.564 -1.932 -0.244
H13 -2.455 -0.388 -0.244

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As12.00562.00562.00562.61752.61752.61752.58772.58772.58772.58772.58772.5877
C22.00563.01523.01521.09963.07873.07871.09863.26154.00161.09864.00163.2615
C32.00563.01523.01523.07871.09963.07874.00161.09863.26153.26151.09864.0016
C42.00563.01523.01523.07873.07871.09963.26154.00161.09864.00163.26151.0986
H52.61751.09963.07873.07872.74262.74261.78893.43194.08261.78894.08263.4319
H62.61753.07871.09963.07872.74262.74264.08261.78893.43193.43191.78894.0826
H72.61753.07873.07871.09962.74262.74263.43194.08261.78894.08263.43191.7889
H82.58771.09864.00163.26151.78894.08263.43194.30534.30531.78274.91033.1276
H92.58773.26151.09864.00163.43191.78894.08264.30534.30533.12761.78274.9103
H102.58774.00163.26151.09864.08263.43191.78894.30534.30534.91033.12761.7827
H112.58771.09863.26154.00161.78893.43194.08261.78273.12764.91034.30534.3053
H122.58774.00161.09863.26154.08261.78893.43194.91031.78273.12764.30534.3053
H132.58773.26154.00161.09863.43194.08261.78893.12764.91031.78274.30534.3053

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 111.544 As1 C2 H8 109.444
As1 C2 H11 109.444 As1 C3 H6 111.545
As1 C3 H9 109.444 As1 C3 H12 109.444
As1 C4 H7 111.545 As1 C4 H10 109.444
As1 C4 H13 109.444 C2 As1 C3 97.477
C2 As1 C4 97.477 C3 As1 C4 97.477
H5 C2 H8 108.944 H5 C2 H11 108.944
H6 C3 H9 108.944 H6 C3 H12 108.944
H7 C4 H10 108.944 H7 C4 H13 108.944
H8 C2 H11 108.464 H9 C3 H12 108.464
H10 C4 H13 108.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability