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All results from a given calculation for SiH3NH2 (Silane, amino)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-347.087784
Energy at 298.15K 
HF Energy-346.973164
Nuclear repulsion energy64.920379
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 B2PLYP=FULL/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3610 3610 22.90 100.09 0.10 0.19
2 A' 2267 2267 72.59 148.52 0.05 0.10
3 A' 2214 2214 174.90 90.93 0.31 0.47
4 A' 1610 1610 33.08 4.52 0.75 0.86
5 A' 1019 1019 220.67 7.13 0.75 0.86
6 A' 949 949 94.50 10.52 0.73 0.84
7 A' 856 856 26.68 11.23 0.26 0.42
8 A' 717 717 57.76 11.86 0.52 0.69
9 A' 433 433 188.60 1.61 0.23 0.38
10 A" 3702 3702 24.12 59.08 0.75 0.86
11 A" 2270 2270 142.60 56.42 0.75 0.86
12 A" 1010 1010 58.59 13.57 0.75 0.86
13 A" 936 936 58.68 2.92 0.75 0.86
14 A" 642 642 25.90 1.43 0.75 0.86
15 A" 196 196 12.30 0.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11214.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11214.9 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 B2PLYP=FULL/6-31G(2df,p)
ABC
2.30196 0.42470 0.41063

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.021 -0.573 0.000
N2 -0.021 1.148 0.000
H3 1.309 -1.238 0.000
H4 -0.734 -1.024 1.214
H5 -0.734 -1.024 -1.214
H6 0.295 1.634 -0.825
H7 0.295 1.634 0.825

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72121.48701.47861.47862.37722.3772
N21.72122.73192.58892.58891.00791.0079
H31.48702.73192.38652.38653.15583.1558
H41.47862.58892.38652.42783.50462.8770
H51.47862.58892.38652.42782.87703.5046
H62.37721.00793.15583.50462.87701.6495
H72.37721.00793.15582.87703.50461.6495

picture of Silane, amino state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 N2 H6 118.822 Si1 N2 H7 118.822
N2 Si1 H3 116.568 N2 Si1 H4 107.769
N2 Si1 H5 107.769 H3 Si1 H4 107.166
H3 Si1 H5 107.166 H4 Si1 H5 110.361
H6 N2 H7 109.832
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability