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

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-27.976484
Energy at 298.15K 
Nuclear repulsion energy68.057938
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/CEP-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 3138 3032 73.87      
2 A1 3020 2919 33.29      
3 A1 1486 1436 16.44      
4 A1 1377 1330 3.59      
5 A1 948 916 55.82      
6 A1 542 524 2.84      
7 A1 226 219 1.47      
8 A2 3143 3037 0.00      
9 A2 1465 1415 0.00      
10 A2 783 757 0.00      
11 A2 64i 61i 0.00      
12 E 3144 3038 41.48      
12 E 3144 3038 41.48      
13 E 3137 3031 11.69      
13 E 3137 3031 11.69      
14 E 3022 2920 45.18      
14 E 3022 2920 45.18      
15 E 1482 1432 10.91      
15 E 1482 1432 10.91      
16 E 1471 1421 7.71      
16 E 1471 1421 7.71      
17 E 1345 1300 3.81      
17 E 1345 1300 3.81      
18 E 941 909 19.56      
18 E 941 909 19.56      
19 E 832 804 0.21      
19 E 832 804 0.21      
20 E 567 548 13.46      
20 E 567 548 13.46      
21 E 206 199 0.33      
21 E 206 199 0.33      
22 E 135 131 0.00      
22 E 135 131 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 24312.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 23493.4 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 MP2/CEP-31G
ABC
0.14943 0.14943 0.10930

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.488
C2 0.000 1.741 -0.536
C3 1.508 -0.870 -0.536
C4 -1.508 -0.870 -0.536
H5 0.000 1.565 -1.634
H6 1.355 -0.782 -1.634
H7 -1.355 -0.782 -1.634
H8 -0.901 2.330 -0.260
H9 2.468 -0.385 -0.260
H10 -1.567 -1.945 -0.260
H11 0.901 2.330 -0.260
H12 1.567 -1.945 -0.260
H13 -2.468 -0.385 -0.260

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As12.01972.01972.01972.63662.63662.63662.60722.60722.60722.60722.60722.6072
C22.01973.01523.01521.11213.06743.06741.11113.26884.01461.11114.01463.2688
C32.01973.01523.01523.06741.11213.06744.01461.11113.26883.26881.11114.0146
C42.01973.01523.01523.06743.06741.11213.26884.01461.11114.01463.26881.1111
H52.63661.11213.06743.06742.71032.71031.81263.43234.08211.81264.08213.4323
H62.63663.06741.11213.06742.71032.71034.08211.81263.43233.43231.81264.0821
H72.63663.06743.06741.11212.71032.71033.43234.08211.81264.08213.43231.8126
H82.60721.11114.01463.26881.81264.08213.43234.32624.32621.80154.93583.1344
H92.60723.26881.11114.01463.43231.81264.08214.32624.32623.13441.80154.9358
H102.60724.01463.26881.11114.08213.43231.81264.32624.32624.93583.13441.8015
H112.60721.11113.26884.01461.81263.43234.08211.80153.13444.93584.32624.3262
H122.60724.01461.11113.26884.08211.81263.43234.93581.80153.13444.32624.3262
H132.60723.26884.01461.11113.43234.08211.81263.13444.93581.80154.32624.3262

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 111.359 As1 C2 H8 109.308
As1 C2 H11 109.308 As1 C3 H6 111.359
As1 C3 H9 109.308 As1 C3 H12 109.308
As1 C4 H7 111.359 As1 C4 H10 109.308
As1 C4 H13 109.308 C2 As1 C3 96.569
C2 As1 C4 96.569 C3 As1 C4 96.569
H5 C2 H8 109.242 H5 C2 H11 109.242
H6 C3 H9 109.242 H6 C3 H12 109.242
H7 C4 H10 109.242 H7 C4 H13 109.242
H8 C2 H11 108.328 H9 C3 H12 108.328
H10 C4 H13 108.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability