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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-2351.305214
Energy at 298.15K-2351.312740
Nuclear repulsion energy292.220140
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 CID/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 3253 3005 30.54      
2 A1 3155 2914 16.19      
3 A1 1591 1470 6.50      
4 A1 1413 1305 3.92      
5 A1 969 895 40.57      
6 A1 603 557 1.68      
7 A1 271 250 0.61      
8 A2 3254 3005 0.00      
9 A2 1561 1442 0.00      
10 A2 819 757 0.00      
11 A2 186 172 0.00      
12 E 3255 3006 14.84      
12 E 3255 3006 14.84      
13 E 3252 3004 3.99      
13 E 3252 3004 3.99      
14 E 3155 2914 16.69      
14 E 3155 2914 16.69      
15 E 1575 1455 10.02      
15 E 1575 1455 10.02      
16 E 1566 1446 2.83      
16 E 1566 1446 2.83      
17 E 1388 1282 1.31      
17 E 1388 1282 1.31      
18 E 975 900 19.39      
18 E 975 900 19.39      
19 E 844 779 0.27      
19 E 844 779 0.27      
20 E 622 575 14.66      
20 E 622 575 14.66      
21 E 248 229 0.17      
21 E 248 229 0.17      
22 E 215 199 0.01      
22 E 215 199 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 25630.0 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 23674.4 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 CID/6-31G*
ABC
0.15938 0.15938 0.11532

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.465
C2 0.000 1.694 -0.511
C3 1.467 -0.847 -0.511
C4 -1.467 -0.847 -0.511
H5 0.000 1.526 -1.587
H6 1.322 -0.763 -1.587
H7 -1.322 -0.763 -1.587
H8 -0.881 2.270 -0.233
H9 2.406 -0.372 -0.233
H10 -1.525 -1.898 -0.233
H11 0.881 2.270 -0.233
H12 1.525 -1.898 -0.233
H13 -2.406 -0.372 -0.233

Atom - Atom Distances (Å)
  As1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
As11.95511.95511.95512.55742.55742.55742.53282.53282.53282.53282.53282.5328
C21.95512.93392.93391.08912.99012.99011.08843.18343.91191.08843.91193.1834
C31.95512.93392.93392.99011.08912.99013.91191.08843.18343.18341.08843.9119
C41.95512.93392.93392.99012.99011.08913.18343.91191.08843.91193.18341.0884
H52.55741.08912.99012.99012.64312.64311.77813.35023.98501.77813.98503.3502
H62.55742.99011.08912.99012.64312.64313.98501.77813.35023.35021.77813.9850
H72.55742.99012.99011.08912.64312.64313.35023.98501.77813.98503.35021.7781
H82.53281.08843.91193.18341.77813.98503.35024.21694.21691.76174.81213.0503
H92.53283.18341.08843.91193.35021.77813.98504.21694.21693.05031.76174.8121
H102.53283.91193.18341.08843.98503.35021.77814.21694.21694.81213.05031.7617
H112.53281.08843.18343.91191.77813.35023.98501.76173.05034.81214.21694.2169
H122.53283.91191.08843.18343.98501.77813.35024.81211.76173.05034.21694.2169
H132.53283.18343.91191.08843.35023.98501.77813.05034.81211.76174.21694.2169

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 111.085 As1 C2 H8 109.326
As1 C2 H11 109.326 As1 C3 H6 111.085
As1 C3 H9 109.326 As1 C3 H12 109.326
As1 C4 H7 111.085 As1 C4 H10 109.326
As1 C4 H13 109.326 C2 As1 C3 97.240
C2 As1 C4 97.240 C3 As1 C4 97.240
H5 C2 H8 109.492 H5 C2 H11 109.492
H6 C3 H9 109.492 H6 C3 H12 109.492
H7 C4 H10 109.492 H7 C4 H13 109.492
H8 C2 H11 108.062 H9 C3 H12 108.063
H10 C4 H13 108.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability