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: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-2351.390930
Energy at 298.15K-2351.398316
Nuclear repulsion energy290.638520
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 CCSD/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 3170 2993 31.49      
2 A1 3072 2901 16.31      
3 A1 1553 1466 6.21      
4 A1 1371 1294 3.32      
5 A1 942 890 36.23      
6 A1 579 547 1.49      
7 A1 266 251 0.52      
8 A2 3171 2994 0.00      
9 A2 1522 1437 0.00      
10 A2 800 755 0.00      
11 A2 181 171 0.00      
12 E 3172 2995 15.34      
12 E 3172 2995 15.34      
13 E 3169 2992 4.93      
13 E 3169 2992 4.93      
14 E 3074 2903 16.39      
14 E 3074 2903 16.39      
15 E 1536 1450 9.47      
15 E 1536 1450 9.47      
16 E 1527 1442 2.45      
16 E 1527 1442 2.45      
17 E 1346 1271 0.57      
17 E 1346 1271 0.57      
18 E 949 896 17.38      
18 E 949 896 17.38      
19 E 823 777 0.36      
19 E 823 777 0.36      
20 E 599 566 13.12      
20 E 599 566 13.12      
21 E 243 229 0.15      
21 E 243 229 0.15      
22 E 208 196 0.01      
22 E 208 196 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 24956.4 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 23566.3 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 CCSD/6-31G*
ABC
0.15736 0.15736 0.11469

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.473
C2 0.000 1.699 -0.519
C3 1.471 -0.849 -0.519
C4 -1.471 -0.849 -0.519
H5 0.000 1.519 -1.600
H6 1.316 -0.760 -1.600
H7 -1.316 -0.760 -1.600
H8 -0.887 2.278 -0.243
H9 2.416 -0.371 -0.243
H10 -1.529 -1.907 -0.243
H11 0.887 2.278 -0.243
H12 1.529 -1.907 -0.243
H13 -2.416 -0.371 -0.243

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.96701.96701.96702.57002.57002.57002.54722.54722.54722.54722.54722.5472
C21.96702.94202.94201.09572.99042.99041.09503.19333.92641.09503.92643.1933
C31.96702.94202.94202.99041.09572.99043.92641.09503.19333.19331.09503.9264
C41.96702.94202.94202.99042.99041.09573.19333.92641.09503.92643.19331.0950
H52.57001.09572.99042.99042.63152.63151.79013.35453.99021.79013.99023.3545
H62.57002.99041.09572.99042.63152.63153.99021.79013.35453.35451.79013.9902
H72.57002.99042.99041.09572.63152.63153.35453.99021.79013.99023.35451.7901
H82.54721.09503.92643.19331.79013.99023.35454.23424.23421.77424.83273.0584
H92.54723.19331.09503.92643.35451.79013.99024.23424.23423.05841.77424.8327
H102.54723.92643.19331.09503.99023.35451.79014.23424.23424.83273.05851.7742
H112.54721.09503.19333.92641.79013.35453.99021.77423.05844.83274.23424.2342
H122.54723.92641.09503.19333.99021.79013.35454.83271.77423.05854.23424.2342
H132.54723.19333.92641.09503.35453.99021.79013.05844.83271.77424.23424.2342

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 110.864 As1 C2 H8 109.254
As1 C2 H11 109.254 As1 C3 H6 110.864
As1 C3 H9 109.254 As1 C3 H12 109.254
As1 C4 H7 110.864 As1 C4 H10 109.254
As1 C4 H13 109.254 C2 As1 C3 96.810
C2 As1 C4 96.810 C3 As1 C4 96.810
H5 C2 H8 109.597 H5 C2 H11 109.597
H6 C3 H9 109.597 H6 C3 H12 109.597
H7 C4 H10 109.597 H7 C4 H13 109.597
H8 C2 H11 108.228 H9 C3 H12 108.228
H10 C4 H13 108.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability