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/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2351.488332
Energy at 298.15K-2351.495434
Nuclear repulsion energy290.561970
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/6-31+G**
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 3188 3014 40.06      
2 A1 3090 2921 25.87      
3 A1 1519 1436 9.31      
4 A1 1361 1286 3.07      
5 A1 943 892 25.44      
6 A1 578 546 1.99      
7 A1 242 229 1.62      
8 A2 3195 3021 0.00      
9 A2 1500 1418 0.00      
10 A2 790 747 0.00      
11 A2 137 129 0.00      
12 E 3196 3021 17.71      
12 E 3196 3021 17.71      
13 E 3187 3013 5.95      
13 E 3187 3013 5.95      
14 E 3091 2922 25.81      
14 E 3091 2922 25.81      
15 E 1514 1431 9.46      
15 E 1514 1431 9.46      
16 E 1504 1422 4.39      
16 E 1504 1422 4.39      
17 E 1335 1262 0.49      
17 E 1335 1262 0.49      
18 E 939 888 12.18      
18 E 939 888 12.18      
19 E 831 785 0.00      
19 E 831 785 0.00      
20 E 593 561 14.51      
20 E 593 561 14.51      
21 E 222 209 0.34      
21 E 222 209 0.34      
22 E 163 154 0.04      
22 E 163 154 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 24845.0 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 23488.4 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/6-31+G**
ABC
0.15714 0.15714 0.11456

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.474
C2 0.000 1.700 -0.519
C3 1.472 -0.850 -0.519
C4 -1.472 -0.850 -0.519
H5 0.000 1.520 -1.596
H6 1.316 -0.760 -1.596
H7 -1.316 -0.760 -1.596
H8 -0.884 2.280 -0.253
H9 2.417 -0.374 -0.253
H10 -1.533 -1.906 -0.253
H11 0.884 2.280 -0.253
H12 1.533 -1.906 -0.253
H13 -2.417 -0.374 -0.253

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.96841.96841.96842.56802.56802.56802.55172.55172.55172.55172.55172.5517
C21.96842.94382.94381.09192.99032.99031.09073.19583.92681.09073.92683.1958
C31.96842.94382.94382.99031.09192.99033.92681.09073.19583.19581.09073.9268
C41.96842.94382.94382.99032.99031.09193.19583.92681.09073.92683.19581.0907
H52.56801.09192.99032.99032.63252.63251.77833.35143.98591.77833.98593.3514
H62.56802.99031.09192.99032.63252.63253.98591.77833.35143.35141.77833.9859
H72.56802.99032.99031.09192.63252.63253.35143.98591.77833.98593.35141.7783
H82.55171.09073.92683.19581.77833.98593.35144.23634.23631.76874.83403.0653
H92.55173.19581.09073.92683.35141.77833.98594.23634.23633.06531.76874.8340
H102.55173.92683.19581.09073.98593.35141.77834.23634.23634.83403.06531.7687
H112.55171.09073.19583.92681.77833.35143.98591.76873.06534.83404.23634.2363
H122.55173.92681.09073.19583.98591.77833.35144.83401.76873.06534.23634.2363
H132.55173.19583.92681.09073.35143.98591.77833.06534.83401.76874.23634.2363

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 110.820 As1 C2 H8 109.693
As1 C2 H11 109.693 As1 C3 H6 110.820
As1 C3 H9 109.693 As1 C3 H12 109.693
As1 C4 H7 110.820 As1 C4 H10 109.693
As1 C4 H13 109.693 C2 As1 C3 96.794
C2 As1 C4 96.794 C3 As1 C4 96.794
H5 C2 H8 109.124 H5 C2 H11 109.124
H6 C3 H9 109.124 H6 C3 H12 109.124
H7 C4 H10 109.124 H7 C4 H13 109.124
H8 C2 H11 108.342 H9 C3 H12 108.342
H10 C4 H13 108.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability