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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-2351.486954
Energy at 298.15K-2351.494137
Nuclear repulsion energy292.626153
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/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 3221 3025 30.63      
2 A1 3110 2920 24.63      
3 A1 1516 1424 11.29      
4 A1 1355 1273 4.81      
5 A1 942 885 25.31      
6 A1 595 559 1.85      
7 A1 244 229 1.58      
8 A2 3233 3036 0.00      
9 A2 1495 1404 0.00      
10 A2 788 741 0.00      
11 A2 142 134 0.00      
12 E 3233 3036 10.71      
12 E 3233 3036 10.71      
13 E 3222 3026 3.52      
13 E 3222 3026 3.52      
14 E 3113 2923 19.99      
14 E 3113 2923 19.99      
15 E 1511 1419 11.12      
15 E 1511 1419 11.12      
16 E 1501 1409 5.74      
16 E 1501 1409 5.74      
17 E 1328 1247 2.13      
17 E 1328 1247 2.13      
18 E 941 883 12.33      
18 E 941 883 12.33      
19 E 832 781 0.01      
19 E 832 781 0.01      
20 E 610 573 15.46      
20 E 610 573 15.46      
21 E 227 213 0.32      
21 E 227 213 0.32      
22 E 170 160 0.04      
22 E 170 160 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 25006.9 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 23486.5 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/6-31+G**
ABC
0.15944 0.15944 0.11647

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.472
C2 0.000 1.685 -0.516
C3 1.459 -0.842 -0.516
C4 -1.459 -0.842 -0.516
H5 0.000 1.502 -1.590
H6 1.301 -0.751 -1.590
H7 -1.301 -0.751 -1.590
H8 -0.882 2.265 -0.251
H9 2.403 -0.368 -0.251
H10 -1.520 -1.896 -0.251
H11 0.882 2.265 -0.251
H12 1.520 -1.896 -0.251
H13 -2.403 -0.368 -0.251

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.95281.95281.95282.55122.55122.55122.53582.53582.53582.53582.53582.5358
C21.95282.91822.91821.08992.96342.96341.08843.17143.89961.08843.89963.1714
C31.95282.91822.91822.96341.08992.96343.89961.08843.17143.17141.08843.8996
C41.95282.91822.91822.96342.96341.08993.17143.89961.08843.89963.17141.0884
H52.55121.08992.96342.96342.60222.60221.77563.32643.95681.77563.95683.3264
H62.55122.96341.08992.96342.60222.60223.95681.77563.32643.32641.77563.9568
H72.55122.96342.96341.08992.60222.60223.32643.95681.77563.95683.32641.7756
H82.53581.08843.89963.17141.77563.95683.32644.20994.20991.76444.80503.0407
H92.53583.17141.08843.89963.32641.77563.95684.20994.20993.04071.76444.8050
H102.53583.89963.17141.08843.95683.32641.77564.20994.20994.80503.04071.7644
H112.53581.08843.17143.89961.77563.32643.95681.76443.04074.80504.20994.2099
H122.53583.89961.08843.17143.95681.77563.32644.80501.76443.04074.20994.2099
H132.53583.17143.89961.08843.32643.95681.77563.04074.80501.76444.20994.2099

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 110.736 As1 C2 H8 109.689
As1 C2 H11 109.689 As1 C3 H6 110.736
As1 C3 H9 109.689 As1 C3 H12 109.689
As1 C4 H7 110.736 As1 C4 H10 109.689
As1 C4 H13 109.689 C2 As1 C3 96.692
C2 As1 C4 96.692 C3 As1 C4 96.692
H5 C2 H8 109.196 H5 C2 H11 109.196
H6 C3 H9 109.196 H6 C3 H12 109.196
H7 C4 H10 109.196 H7 C4 H13 109.196
H8 C2 H11 108.293 H9 C3 H12 108.293
H10 C4 H13 108.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability