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

using model chemistry: MP2=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-344.622294
Energy at 298.15K 
HF Energy-344.449698
Nuclear repulsion energy63.742833
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 MP2=FULL/3-21G
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' 3579 3417 20.87 104.95 0.13 0.23
2 A' 2205 2106 85.15 185.40 0.02 0.04
3 A' 2168 2070 236.66 84.84 0.53 0.69
4 A' 1712 1635 35.35 6.07 0.75 0.86
5 A' 1060 1012 337.77 32.89 0.75 0.85
6 A' 923 881 151.98 31.22 0.70 0.82
7 A' 874 834 29.34 12.80 0.44 0.62
8 A' 749 715 59.87 24.09 0.69 0.82
9 A' 458 437 342.31 1.48 0.15 0.26
10 A" 3687 3520 20.36 67.87 0.75 0.86
11 A" 2203 2104 185.59 69.99 0.75 0.86
12 A" 1029 982 58.99 47.15 0.75 0.86
13 A" 978 934 139.88 1.77 0.75 0.86
14 A" 665 635 27.80 4.64 0.75 0.86
15 A" 70i 67i 0.10 2.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11109.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 10607.4 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 MP2=FULL/3-21G
ABC
2.29062 0.40588 0.39123

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.000 -0.587 0.000
N2 -0.000 1.169 0.000
H3 1.345 -1.263 0.000
H4 -0.729 -1.066 1.222
H5 -0.729 -1.066 -1.222
H6 0.061 1.718 -0.848
H7 0.061 1.718 0.848

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.75621.50521.50081.50082.45772.4577
N21.75622.77872.64892.64891.01241.0124
H31.50522.77872.41512.41513.35473.3547
H41.50082.64892.41512.44323.55812.9183
H51.50082.64892.41512.44322.91833.5581
H62.45771.01243.35473.55812.91831.6959
H72.45771.01243.35472.91833.55811.6959

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 122.886 Si1 N2 H7 122.886
N2 Si1 H3 116.655 N2 Si1 H4 108.587
N2 Si1 H5 108.587 H3 Si1 H4 106.922
H3 Si1 H5 106.922 H4 Si1 H5 108.968
H6 N2 H7 113.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability