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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-2351.334385
Energy at 298.15K-2351.341831
HF Energy-2350.835821
Nuclear repulsion energy291.646621
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 MP2/6-31G*
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 3214 3031 23.56      
2 A1 3105 2928 13.91      
3 A1 1565 1476 6.45      
4 A1 1374 1295 3.71      
5 A1 947 893 37.29      
6 A1 590 556 1.39      
7 A1 267 251 0.44      
8 A2 3219 3035 0.00      
9 A2 1533 1445 0.00      
10 A2 805 759 0.00      
11 A2 185 175 0.00      
12 E 3219 3036 9.32      
12 E 3219 3036 9.32      
13 E 3215 3031 3.11      
13 E 3215 3031 3.11      
14 E 3108 2931 10.88      
14 E 3108 2931 10.88      
15 E 1548 1460 10.11      
15 E 1548 1460 10.11      
16 E 1538 1451 2.95      
16 E 1538 1451 2.95      
17 E 1348 1271 0.99      
17 E 1348 1271 0.99      
18 E 955 901 18.13      
18 E 955 901 18.13      
19 E 829 782 0.54      
19 E 829 782 0.54      
20 E 609 574 13.47      
20 E 609 574 13.47      
21 E 246 232 0.13      
21 E 246 232 0.13      
22 E 212 200 0.01      
22 E 212 200 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 25227.9 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 23789.9 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 MP2/6-31G*
ABC
0.15845 0.15845 0.11557

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.472
C2 0.000 1.688 -0.519
C3 1.462 -0.844 -0.519
C4 -1.462 -0.844 -0.519
H5 0.000 1.507 -1.597
H6 1.305 -0.753 -1.597
H7 -1.305 -0.753 -1.597
H8 -0.886 2.263 -0.241
H9 2.403 -0.365 -0.241
H10 -1.517 -1.899 -0.241
H11 0.886 2.263 -0.241
H12 1.517 -1.899 -0.241
H13 -2.403 -0.365 -0.241

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.95751.95751.95752.55962.55962.55962.53282.53282.53282.53282.53282.5328
C21.95752.92342.92341.09282.97052.97051.09223.17243.90411.09223.90413.1724
C31.95752.92342.92342.97051.09282.97053.90411.09223.17243.17241.09223.9041
C41.95752.92342.92342.97052.97051.09283.17243.90411.09223.90413.17241.0922
H52.55961.09282.97052.97052.60992.60991.78763.33393.96711.78763.96713.3339
H62.55962.97051.09282.97052.60992.60993.96711.78763.33393.33391.78763.9671
H72.55962.97052.97051.09282.60992.60993.33393.96711.78763.96713.33391.7876
H82.53281.09223.90413.17241.78763.96713.33394.20954.20951.77134.80573.0344
H92.53283.17241.09223.90413.33391.78763.96714.20954.20953.03441.77134.8057
H102.53283.90413.17241.09223.96713.33391.78764.20954.20954.80573.03441.7713
H112.53281.09223.17243.90411.78763.33393.96711.77133.03444.80574.20954.2095
H122.53283.90411.09223.17243.96711.78763.33394.80571.77133.03444.20954.2095
H132.53283.17243.90411.09223.33393.96711.78763.03444.80571.77134.20954.2095

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 110.893 As1 C2 H8 108.977
As1 C2 H11 108.977 As1 C3 H6 110.893
As1 C3 H9 108.977 As1 C3 H12 108.977
As1 C4 H7 110.893 As1 C4 H10 108.977
As1 C4 H13 108.977 C2 As1 C3 96.618
C2 As1 C4 96.618 C3 As1 C4 96.618
H5 C2 H8 109.792 H5 C2 H11 109.792
H6 C3 H9 109.792 H6 C3 H12 109.792
H7 C4 H10 109.792 H7 C4 H13 109.792
H8 C2 H11 108.361 H9 C3 H12 108.361
H10 C4 H13 108.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability