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All results from a given calculation for N(SiH3)3 (trisilylamine)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-922.249724
Energy at 298.15K 
HF Energy-921.910803
Nuclear repulsion energy289.872880
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 MP2/3-21G*
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' 2344 2230 0.00 470.43 0.01 0.01
2 A' 2329 2216 0.00 69.21 0.62 0.76
3 A' 1098 1045 0.00 21.03 0.75 0.85
4 A' 1016 966 0.00 16.96 0.75 0.86
5 A' 691 657 0.00 1.01 0.04 0.07
6 A' 498 473 0.00 14.81 0.09 0.17
7 A" 2334 2220 419.46 0.00 0.75 0.86
8 A" 990 941 259.22 0.00 0.75 0.86
9 A" 795 756 138.85 0.00 0.75 0.86
10 A" 218 207 0.40 0.00 0.00 0.00
11 A" 73 70 0.05 0.00 0.00 0.00
12 E' 2340 2226 263.75 54.12 0.75 0.86
12 E' 2340 2226 263.75 54.12 0.75 0.86
13 E' 2328 2214 68.29 0.39 0.75 0.86
13 E' 2328 2214 68.29 0.39 0.75 0.86
14 E' 1053 1001 16.91 6.51 0.75 0.86
14 E' 1053 1001 16.91 6.51 0.75 0.86
15 E' 1025 975 457.39 2.61 0.75 0.86
15 E' 1025 975 457.39 2.61 0.75 0.86
16 E' 1002 954 549.41 34.22 0.75 0.86
16 E' 1002 954 549.41 34.22 0.75 0.86
17 E' 722 687 1.31 12.56 0.75 0.86
17 E' 722 687 1.31 12.56 0.75 0.86
18 E' 195 185 0.56 0.10 0.75 0.86
18 E' 195 185 0.56 0.10 0.75 0.86
19 E" 2331 2217 0.00 84.44 0.75 0.86
19 E" 2331 2217 0.00 84.44 0.75 0.86
20 E" 981 933 0.00 29.09 0.75 0.86
20 E" 981 933 0.00 29.09 0.75 0.86
21 E" 728 693 0.00 14.68 0.75 0.86
21 E" 728 693 0.00 14.68 0.75 0.86
22 E" 78 75 0.00 0.50 0.75 0.86
22 E" 78 75 0.00 0.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 18974.8 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 18050.7 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 MP2/3-21G*
ABC
0.10163 0.10163 0.05362

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.755 0.000
Si3 -1.520 -0.878 0.000
Si4 1.520 -0.878 0.000
H5 -1.418 2.194 0.000
H6 -1.191 -2.325 0.000
H7 2.609 0.131 0.000
H8 0.671 2.316 1.199
H9 0.671 2.316 -1.199
H10 -2.341 -0.577 1.199
H11 -2.341 -0.577 -1.199
H12 1.670 -1.739 1.199
H13 1.670 -1.739 -1.199

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.75531.75531.75532.61202.61202.61202.69252.69252.69252.69252.69252.6925
Si21.75533.04023.04021.48394.25023.07321.48361.48363.51513.51514.05404.0540
Si31.75533.04023.04023.07321.48394.25024.05404.05401.48361.48363.51513.5151
Si41.75533.04023.04024.25023.07321.48393.51513.51514.05404.05401.48361.4836
H52.61201.48393.07324.25024.52424.52422.41112.41113.15703.15705.14175.1417
H62.61204.25021.48393.07324.52424.52425.14175.14172.41112.41113.15703.1570
H72.61203.07324.25021.48394.52424.52423.15703.15705.14175.14172.41112.4111
H82.69251.48364.05403.51512.41115.14173.15702.39744.17584.81514.17584.8151
H92.69251.48364.05403.51512.41115.14173.15702.39744.81514.17584.81514.1758
H102.69253.51511.48364.05403.15702.41115.14174.17584.81512.39744.17584.8151
H112.69253.51511.48364.05403.15702.41115.14174.81514.17582.39744.81514.1758
H122.69254.05403.51511.48365.14173.15702.41114.17584.81514.17584.81512.3974
H132.69254.05403.51511.48365.14173.15702.41114.81514.17584.81514.17582.3974

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.192 N1 Si2 H8 112.194
N1 Si2 H9 112.194 N1 Si3 H6 107.192
N1 Si3 H10 112.194 N1 Si3 H11 112.194
N1 Si4 H7 107.192 N1 Si4 H12 112.194
N1 Si4 H13 112.194 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 108.683 H5 Si2 H9 108.683
H6 Si3 H10 108.683 H6 Si3 H11 108.683
H7 Si4 H12 108.683 H7 Si4 H13 108.683
H8 Si2 H9 107.799 H10 Si3 H11 107.799
H12 Si4 H13 107.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability