return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-2351.404596
Energy at 298.15K-2351.411959
Nuclear repulsion energy290.339754
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 MP4/6-31G*
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 3163 3020        
2 A1 3056 2918        
3 A1 1547 1477        
4 A1 1360 1298        
5 A1 936 893        
6 A1 574 548        
7 A1 262 250        
8 A2 3158 3016        
9 A2 1516 1447        
10 A2 794 758        
11 A2 183 174        
12 E 3164 3021        
12 E 3164 3021        
13 E 3158 3015        
13 E 3158 3015        
14 E 3059 2920        
14 E 3058 2920        
15 E 1530 1461        
15 E 1530 1461        
16 E 1521 1452        
16 E 1521 1452        
17 E 1334 1274        
17 E 1334 1274        
18 E 943 900        
18 E 943 900        
19 E 818 781        
19 E 818 781        
20 E 595 568        
20 E 594 567        
21 E 243 232        
21 E 242 231        
22 E 208 199        
22 E 208 198        

Unscaled Zero Point Vibrational Energy (zpe) 24845.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 23722.1 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 MP4/6-31G*
ABC
0.15691 0.15691 0.11471

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.475
C2 0.000 1.699 -0.522
C3 1.471 -0.849 -0.522
C4 -1.471 -0.849 -0.522
H5 0.000 1.514 -1.603
H6 1.311 -0.757 -1.603
H7 -1.311 -0.757 -1.603
H8 -0.889 2.278 -0.247
H9 2.418 -0.370 -0.247
H10 -1.529 -1.909 -0.247
H11 0.889 2.278 -0.247
H12 1.529 -1.909 -0.247
H13 -2.418 -0.370 -0.247

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.96971.96971.96972.57142.57142.57142.55012.55012.55012.55012.55012.5501
C21.96972.94202.94201.09732.98612.98611.09623.19333.92771.09623.92773.1933
C31.96972.94202.94202.98611.09732.98613.92771.09623.19333.19331.09623.9277
C41.96972.94202.94202.98612.98611.09733.19333.92771.09623.92773.19331.0962
H52.57141.09732.98612.98612.62162.62161.79293.35123.98621.79293.98623.3512
H62.57142.98611.09732.98612.62162.62163.98621.79293.35123.35121.79293.9862
H72.57142.98612.98611.09732.62162.62163.35123.98621.79293.98623.35121.7929
H82.55011.09623.92773.19331.79293.98623.35124.23604.23601.77754.83513.0577
H92.55013.19331.09623.92773.35121.79293.98624.23604.23603.05771.77754.8351
H102.55013.92773.19331.09623.98623.35121.79294.23604.23604.83513.05771.7775
H112.55011.09623.19333.92771.79293.35123.98621.77753.05774.83514.23604.2360
H122.55013.92771.09623.19333.98621.79293.35124.83511.77753.05774.23604.2360
H132.55013.19333.92771.09623.35123.98621.79293.05774.83511.77754.23604.2360

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 110.709 As1 C2 H8 109.228
As1 C2 H11 109.228 As1 C3 H6 110.709
As1 C3 H9 109.228 As1 C3 H12 109.228
As1 C4 H7 110.709 As1 C4 H10 109.228
As1 C4 H13 109.228 C2 As1 C3 96.634
C2 As1 C4 96.634 C3 As1 C4 96.634
H5 C2 H8 109.647 H5 C2 H11 109.647
H6 C3 H9 109.647 H6 C3 H12 109.647
H7 C4 H10 109.647 H7 C4 H13 109.647
H8 C2 H11 108.342 H9 C3 H12 108.342
H10 C4 H13 108.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability