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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2353.989290
Energy at 298.15K-2353.996451
Nuclear repulsion energy291.131255
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/6-311G*
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 3177 3009 28.70      
2 A1 3073 2910 19.27      
3 A1 1524 1444 13.66      
4 A1 1355 1284 6.61      
5 A1 941 891 35.50      
6 A1 592 560 1.53      
7 A1 240 227 0.92      
8 A2 3185 3016 0.00      
9 A2 1495 1416 0.00      
10 A2 793 751 0.00      
11 A2 142 135 0.00      
12 E 3185 3016 10.52      
12 E 3185 3016 10.52      
13 E 3178 3010 3.43      
13 E 3178 3010 3.43      
14 E 3076 2913 15.89      
14 E 3076 2913 15.89      
15 E 1510 1430 14.45      
15 E 1510 1430 14.45      
16 E 1503 1424 4.27      
16 E 1503 1424 4.27      
17 E 1330 1260 3.62      
17 E 1330 1260 3.62      
18 E 938 889 15.95      
18 E 938 889 15.95      
19 E 833 789 0.93      
19 E 833 789 0.93      
20 E 608 575 14.36      
20 E 608 575 14.36      
21 E 222 210 0.26      
21 E 222 210 0.26      
22 E 171 162 0.00      
22 E 171 162 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 24809.8 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 23497.4 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=FULL/6-311G*
ABC
0.15769 0.15769 0.11534

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.475
C2 0.000 1.693 -0.520
C3 1.466 -0.847 -0.520
C4 -1.466 -0.847 -0.520
H5 0.000 1.513 -1.598
H6 1.311 -0.757 -1.598
H7 -1.311 -0.757 -1.598
H8 -0.884 2.275 -0.254
H9 2.413 -0.372 -0.254
H10 -1.528 -1.903 -0.254
H11 0.884 2.275 -0.254
H12 1.528 -1.903 -0.254
H13 -2.413 -0.372 -0.254

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.96381.96381.96382.56622.56622.56622.54772.54772.54772.54772.54772.5477
C21.96382.93252.93251.09242.97992.97991.09163.18683.91681.09163.91683.1868
C31.96382.93252.93252.97991.09242.97993.91681.09163.18683.18681.09163.9168
C41.96382.93252.93252.97992.97991.09243.18683.91681.09163.91683.18681.0916
H52.56621.09242.97992.97992.62102.62101.77973.34353.97671.77973.97673.3435
H62.56622.97991.09242.97992.62102.62103.97671.77973.34353.34351.77973.9767
H72.56622.97992.97991.09242.62102.62103.34353.97671.77973.97673.34351.7797
H82.54771.09163.91683.18681.77973.97673.34354.22814.22821.76844.82523.0569
H92.54773.18681.09163.91683.34351.77973.97674.22814.22813.05691.76844.8252
H102.54773.91683.18681.09163.97673.34351.77974.22824.22814.82523.05691.7684
H112.54771.09163.18683.91681.77973.34353.97671.76843.05694.82524.22824.2281
H122.54773.91681.09163.18683.97671.77973.34354.82521.76843.05694.22824.2281
H132.54773.18683.91681.09163.34353.97671.77973.05694.82521.76844.22814.2281

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 110.968 As1 C2 H8 109.665
As1 C2 H11 109.665 As1 C3 H6 110.968
As1 C3 H9 109.665 As1 C3 H12 109.665
As1 C4 H7 110.968 As1 C4 H10 109.665
As1 C4 H13 109.665 C2 As1 C3 96.598
C2 As1 C4 96.598 C3 As1 C4 96.598
H5 C2 H8 109.147 H5 C2 H11 109.147
H6 C3 H9 109.147 H6 C3 H12 109.147
H7 C4 H10 109.147 H7 C4 H13 109.147
H8 C2 H11 108.197 H9 C3 H12 108.197
H10 C4 H13 108.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability