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

using model chemistry: CCSD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/cc-pVDZ
 hartrees
Energy at 0K-346.623674
Energy at 298.15K 
HF Energy-346.305068
Nuclear repulsion energy63.931933
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 CCSD/cc-pVDZ
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' 3554 3367 9.02      
2 A' 2253 2134 74.20      
3 A' 2206 2089 173.88      
4 A' 1595 1511 22.99      
5 A' 1009 955 240.99      
6 A' 940 890 103.41      
7 A' 819 775 25.55      
8 A' 729 690 108.46      
9 A' 536 508 148.06      
10 A" 3643 3451 10.56      
11 A" 2258 2139 143.35      
12 A" 994 942 69.71      
13 A" 963 912 43.76      
14 A" 642 608 46.16      
15 A" 219 208 19.12      

Unscaled Zero Point Vibrational Energy (zpe) 11179.2 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 10590.1 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 CCSD/cc-pVDZ
ABC
2.23063 0.40967 0.39810

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.029 -0.583 0.000
N2 -0.029 1.180 0.000
H3 1.313 -1.250 0.000
H4 -0.753 -1.032 1.222
H5 -0.753 -1.032 -1.222
H6 0.396 1.609 -0.824
H7 0.396 1.609 0.824

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.76241.49831.48981.48982.37962.3796
N21.76242.77522.62872.62871.02111.0211
H31.49832.77522.40982.40983.11333.1133
H41.48982.62872.40982.44403.53262.9076
H51.48982.62872.40982.44402.90763.5326
H62.37961.02113.11333.53262.90761.6471
H72.37961.02113.11332.90763.53261.6471

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 114.872 Si1 N2 H7 114.872
N2 Si1 H3 116.434 N2 Si1 H4 107.565
N2 Si1 H5 107.565 H3 Si1 H4 107.506
H3 Si1 H5 107.506 H4 Si1 H5 110.216
H6 N2 H7 107.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability