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 SiH3NH2 (Silane, amino)

using model chemistry: B2PLYP=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-347.066500
Energy at 298.15K 
HF Energy-346.969047
Nuclear repulsion energy64.533607
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/6-31+G**
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' 3626 3448 19.50 119.69 0.09 0.16
2 A' 2293 2180 95.12 192.65 0.06 0.12
3 A' 2242 2132 217.55 135.68 0.30 0.46
4 A' 1617 1537 51.12 2.01 0.43 0.60
5 A' 1017 967 262.41 15.39 0.74 0.85
6 A' 955 908 113.49 15.15 0.73 0.84
7 A' 836 796 55.45 13.30 0.21 0.35
8 A' 714 679 54.06 14.43 0.56 0.72
9 A' 379 360 239.90 1.88 0.17 0.29
10 A" 3728 3545 32.60 53.83 0.75 0.86
11 A" 2298 2186 181.42 76.21 0.75 0.86
12 A" 1016 966 75.09 19.67 0.75 0.86
13 A" 938 892 80.51 4.31 0.75 0.86
14 A" 635 603 22.56 3.15 0.75 0.86
15 A" 168 160 11.58 0.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11229.4 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 10679.1 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/6-31+G**
ABC
2.30569 0.41772 0.40322

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.016 -0.582 0.000
N2 -0.016 1.155 0.000
H3 1.325 -1.224 0.000
H4 -0.725 -1.030 1.217
H5 -0.725 -1.030 -1.217
H6 0.231 1.671 -0.832
H7 0.231 1.671 0.832

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73651.48651.47841.47842.41362.4136
N21.73652.73052.59962.59961.00911.0091
H31.48652.73052.39152.39153.20423.2042
H41.47842.59962.39152.43483.52212.8906
H51.47842.59962.39152.43482.89063.5221
H62.41361.00913.20423.52212.89061.6630
H72.41361.00913.20422.89063.52211.6630

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 120.746 Si1 N2 H7 120.746
N2 Si1 H3 115.598 N2 Si1 H4 107.658
N2 Si1 H5 107.658 H3 Si1 H4 107.536
H3 Si1 H5 107.536 H4 Si1 H5 110.873
H6 N2 H7 110.973
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability