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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-2353.592859
Energy at 298.15K-2353.599973
Nuclear repulsion energy289.883647
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/cc-pVDZ
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 3185 3034 24.60      
2 A1 3072 2926 15.30      
3 A1 1476 1405 7.93      
4 A1 1302 1240 3.31      
5 A1 910 867 27.90      
6 A1 593 565 1.90      
7 A1 234 223 0.83      
8 A2 3192 3040 0.00      
9 A2 1452 1383 0.00      
10 A2 763 727 0.00      
11 A2 150 143 0.00      
12 E 3192 3040 8.77      
12 E 3192 3040 8.77      
13 E 3186 3035 2.89      
13 E 3186 3035 2.89      
14 E 3075 2929 15.72      
14 E 3075 2929 15.72      
15 E 1467 1397 7.59      
15 E 1467 1397 7.59      
16 E 1457 1388 4.70      
16 E 1457 1388 4.70      
17 E 1277 1216 0.12      
17 E 1277 1216 0.12      
18 E 909 866 14.97      
18 E 909 866 14.97      
19 E 804 766 0.75      
19 E 804 766 0.75      
20 E 610 581 16.70      
20 E 610 581 16.70      
21 E 219 208 0.25      
21 E 219 208 0.25      
22 E 171 163 0.02      
22 E 171 163 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 24530.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 23365.2 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/cc-pVDZ
ABC
0.15649 0.15649 0.11452

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.477
C2 0.000 1.698 -0.522
C3 1.470 -0.849 -0.522
C4 -1.470 -0.849 -0.522
H5 0.000 1.520 -1.611
H6 1.316 -0.760 -1.611
H7 -1.316 -0.760 -1.611
H8 -0.893 2.286 -0.251
H9 2.426 -0.370 -0.251
H10 -1.533 -1.916 -0.251
H11 0.893 2.286 -0.251
H12 1.533 -1.916 -0.251
H13 -2.426 -0.370 -0.251

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.96971.96971.96972.58242.58242.58242.55982.55982.55982.55982.55982.5598
C21.96972.94102.94101.10372.99362.99361.10283.19913.93531.10283.93533.1991
C31.96972.94102.94102.99361.10372.99363.93531.10293.19913.19911.10283.9353
C41.96972.94102.94102.99362.99361.10373.19913.93531.10283.93533.19911.1029
H52.58241.10372.99362.99362.63292.63291.79803.36244.00101.79804.00103.3624
H62.58242.99361.10372.99362.63292.63294.00101.79803.36243.36241.79804.0010
H72.58242.99362.99361.10372.63292.63293.36244.00101.79804.00103.36241.7980
H82.55981.10283.93533.19911.79804.00103.36244.25074.25071.78614.85233.0662
H92.55983.19911.10293.93533.36241.79804.00104.25074.25073.06621.78614.8523
H102.55983.93533.19911.10284.00103.36241.79804.25074.25074.85233.06621.7861
H112.55981.10283.19913.93531.79803.36244.00101.78613.06624.85234.25074.2507
H122.55983.93531.10283.19914.00101.79803.36244.85231.78613.06624.25074.2507
H132.55983.19913.93531.10293.36244.00101.79803.06624.85231.78614.25074.2507

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 111.178 As1 C2 H8 109.590
As1 C2 H11 109.590 As1 C3 H6 111.178
As1 C3 H9 109.590 As1 C3 H12 109.590
As1 C4 H7 111.178 As1 C4 H10 109.590
As1 C4 H13 109.590 C2 As1 C3 96.585
C2 As1 C4 96.585 C3 As1 C4 96.585
H5 C2 H8 109.140 H5 C2 H11 109.140
H6 C3 H9 109.140 H6 C3 H12 109.140
H7 C4 H10 109.140 H7 C4 H13 109.140
H8 C2 H11 108.146 H9 C3 H12 108.146
H10 C4 H13 108.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability