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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-2351.467544
Energy at 298.15K-2351.474963
Nuclear repulsion energy291.007611
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 QCISD/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 3211 3023 35.11      
2 A1 3106 2924 16.72      
3 A1 1556 1465 3.62      
4 A1 1371 1291 1.47      
5 A1 940 885 32.27      
6 A1 581 547 1.56      
7 A1 266 251 0.66      
8 A2 3211 3023 0.00      
9 A2 1527 1438 0.00      
10 A2 790 744 0.00      
11 A2 181 171 0.00      
12 E 3212 3024 17.28      
12 E 3212 3024 17.28      
13 E 3210 3022 6.03      
13 E 3210 3022 6.03      
14 E 3107 2925 18.34      
14 E 3107 2925 18.34      
15 E 1541 1451 6.28      
15 E 1541 1451 6.28      
16 E 1530 1441 2.42      
16 E 1530 1441 2.42      
17 E 1345 1266 0.01      
17 E 1345 1266 0.01      
18 E 942 887 15.89      
18 E 942 887 15.89      
19 E 822 774 0.18      
19 E 822 774 0.18      
20 E 600 565 13.34      
20 E 600 565 13.34      
21 E 244 230 0.17      
21 E 244 230 0.17      
22 E 211 199 0.03      
22 E 211 199 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 25135.1 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 23662.2 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 QCISD/6-31G**
ABC
0.15760 0.15760 0.11498

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.697 -0.520
C3 1.470 -0.849 -0.520
C4 -1.470 -0.849 -0.520
H5 0.000 1.519 -1.596
H6 1.315 -0.759 -1.596
H7 -1.315 -0.759 -1.596
H8 -0.883 2.273 -0.244
H9 2.410 -0.372 -0.244
H10 -1.527 -1.901 -0.244
H11 0.883 2.273 -0.244
H12 1.527 -1.901 -0.244
H13 -2.410 -0.372 -0.244

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.96641.96641.96642.56642.56642.56642.54152.54152.54152.54152.54152.5415
C21.96642.93952.93951.09012.98692.98691.08933.18813.91821.08933.91823.1881
C31.96642.93952.93952.98691.09012.98693.91821.08933.18813.18811.08933.9182
C41.96642.93952.93952.98692.98691.09013.18813.91821.08933.91823.18811.0893
H52.56641.09012.98692.98692.63092.63091.78153.34793.98151.78153.98153.3479
H62.56642.98691.09012.98692.63092.63093.98151.78153.34793.34791.78153.9815
H72.56642.98692.98691.09012.63092.63093.34793.98151.78153.98153.34791.7815
H82.54151.08933.91823.18811.78153.98153.34794.22304.22301.76524.81923.0540
H92.54153.18811.08933.91823.34791.78153.98154.22304.22303.05401.76524.8192
H102.54153.91823.18811.08933.98153.34791.78154.22304.22304.81923.05401.7652
H112.54151.08933.18813.91821.78153.34793.98151.76523.05404.81924.22304.2230
H122.54153.91821.08933.18813.98151.78153.34794.81921.76523.05404.22304.2230
H132.54153.18813.91821.08933.34793.98151.78153.05404.81921.76524.22304.2230

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 110.933 As1 C2 H8 109.153
As1 C2 H11 109.153 As1 C3 H6 110.932
As1 C3 H9 109.153 As1 C3 H12 109.153
As1 C4 H7 110.932 As1 C4 H10 109.153
As1 C4 H13 109.153 C2 As1 C3 96.735
C2 As1 C4 96.735 C3 As1 C4 96.735
H5 C2 H8 109.658 H5 C2 H11 109.658
H6 C3 H9 109.658 H6 C3 H12 109.658
H7 C4 H10 109.658 H7 C4 H13 109.658
H8 C2 H11 108.237 H9 C3 H12 108.237
H10 C4 H13 108.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability