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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-2342.284254
Energy at 298.15K-2342.291601
Nuclear repulsion energy287.706486
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 CCD/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 3114 2978 29.73      
2 A1 3027 2895 15.32      
3 A1 1568 1500 7.46      
4 A1 1389 1329 2.63      
5 A1 960 919 39.60      
6 A1 588 562 1.22      
7 A1 254 243 0.36      
8 A2 3114 2978 0.00      
9 A2 1544 1477 0.00      
10 A2 813 777 0.00      
11 A2 175 168 0.00      
12 E 3115 2979 15.50      
12 E 3115 2979 15.50      
13 E 3112 2977 6.36      
13 E 3112 2977 6.36      
14 E 3028 2897 15.47      
14 E 3028 2897 15.47      
15 E 1557 1489 8.98      
15 E 1557 1489 8.98      
16 E 1550 1483 3.02      
16 E 1550 1483 3.02      
17 E 1368 1308 0.54      
17 E 1368 1308 0.54      
18 E 959 918 16.39      
18 E 959 918 16.39      
19 E 847 811 1.43      
19 E 847 811 1.43      
20 E 614 588 10.81      
20 E 614 588 10.81      
21 E 235 225 0.09      
21 E 235 225 0.09      
22 E 183 175 0.00      
22 E 183 175 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 24841.4 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 23760.8 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 CCD/3-21G*
ABC
0.15329 0.15329 0.11358

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.490
C2 0.000 1.709 -0.538
C3 1.480 -0.854 -0.538
C4 -1.480 -0.854 -0.538
H5 0.000 1.501 -1.617
H6 1.300 -0.751 -1.617
H7 -1.300 -0.751 -1.617
H8 -0.894 2.289 -0.272
H9 2.430 -0.371 -0.272
H10 -1.536 -1.919 -0.272
H11 0.894 2.289 -0.272
H12 1.536 -1.919 -0.272
H13 -2.430 -0.371 -0.272

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.99361.99361.99362.58692.58692.58692.57332.57332.57332.57332.57332.5733
C21.99362.95922.95921.09902.98382.98381.09863.20883.94801.09863.94803.2088
C31.99362.95922.95922.98381.09902.98383.94801.09863.20883.20881.09863.9480
C41.99362.95922.95922.98382.98381.09903.20883.94801.09863.94803.20881.0986
H52.58691.09902.98382.98382.60042.60041.79663.34893.98301.79663.98303.3489
H62.58692.98381.09902.98382.60042.60043.98301.79663.34893.34891.79663.9830
H72.58692.98382.98381.09902.60042.60043.34893.98301.79663.98303.34891.7966
H82.57331.09863.94803.20881.79663.98303.34894.25704.25701.78774.85933.0716
H92.57333.20881.09863.94803.34891.79663.98304.25704.25703.07161.78774.8593
H102.57333.94803.20881.09863.98303.34891.79664.25704.25704.85933.07161.7877
H112.57331.09863.20883.94801.79663.34893.98301.78773.07164.85934.25704.2570
H122.57333.94801.09863.20883.98301.79663.34894.85931.78773.07164.25704.2570
H132.57333.20883.94801.09863.34893.98301.79663.07164.85931.78774.25704.2570

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 110.154 As1 C2 H8 109.197
As1 C2 H11 109.197 As1 C3 H6 110.154
As1 C3 H9 109.197 As1 C3 H12 109.197
As1 C4 H7 110.154 As1 C4 H10 109.197
As1 C4 H13 109.197 C2 As1 C3 95.834
C2 As1 C4 95.834 C3 As1 C4 95.834
H5 C2 H8 109.679 H5 C2 H11 109.679
H6 C3 H9 109.679 H6 C3 H12 109.679
H7 C4 H10 109.679 H7 C4 H13 109.679
H8 C2 H11 108.912 H9 C3 H12 108.912
H10 C4 H13 108.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability