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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-26.605602
Energy at 298.15K 
HF Energy-26.210497
Nuclear repulsion energy63.513595
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/CEP-31G*
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' 2246 2132 0.00 367.25 0.03 0.05
2 A' 2242 2128 0.00 263.66 0.15 0.27
3 A' 1037 985 0.00 14.68 0.72 0.84
4 A' 977 927 0.00 18.14 0.74 0.85
5 A' 668 634 0.00 0.86 0.07 0.13
6 A' 479 454 0.00 9.79 0.14 0.25
7 A" 2243 2129 467.52 0.00 0.75 0.86
8 A" 961 913 192.71 0.00 0.75 0.86
9 A" 742 704 121.18 0.00 0.75 0.86
10 A" 166 158 2.42 0.00 0.00 0.00
11 A" 58 56 0.38 0.00 0.75 0.86
12 E' 2255 2141 242.11 68.70 0.75 0.86
12 E' 2255 2141 242.11 68.70 0.75 0.86
13 E' 2228 2115 105.45 1.85 0.75 0.86
13 E' 2228 2115 105.45 1.85 0.75 0.86
14 E' 1009 958 50.12 5.66 0.75 0.86
14 E' 1009 958 50.12 5.66 0.75 0.86
15 E' 983 934 197.16 7.84 0.75 0.86
15 E' 983 934 197.16 7.84 0.75 0.86
16 E' 955 907 634.53 19.16 0.75 0.86
16 E' 955 907 634.53 19.16 0.75 0.86
17 E' 699 663 3.96 11.34 0.75 0.86
17 E' 699 663 3.96 11.34 0.75 0.86
18 E' 179 170 0.62 0.03 0.75 0.86
18 E' 179 170 0.62 0.03 0.75 0.86
19 E" 2239 2126 0.00 114.54 0.75 0.86
19 E" 2239 2126 0.00 114.54 0.75 0.86
20 E" 958 909 0.00 22.84 0.75 0.86
20 E" 958 909 0.00 22.84 0.75 0.86
21 E" 701 665 0.00 11.16 0.75 0.86
21 E" 701 665 0.00 11.16 0.75 0.86
22 E" 82 78 0.00 0.54 0.75 0.86
22 E" 82 78 0.00 0.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 18196.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 17275.5 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/CEP-31G*
ABC
0.10062 0.10062 0.05313

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.764 0.000
Si3 -1.527 -0.882 0.000
Si4 1.527 -0.882 0.000
H5 -1.431 2.212 0.000
H6 -1.200 -2.345 0.000
H7 2.631 0.133 0.000
H8 0.690 2.312 1.213
H9 0.690 2.312 -1.213
H10 -2.347 -0.558 1.213
H11 -2.347 -0.558 -1.213
H12 1.657 -1.753 1.213
H13 1.657 -1.753 -1.213

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.76371.76371.76372.63422.63422.63422.70052.70052.70052.70052.70052.7005
Si21.76373.05493.05491.49924.28043.09521.49961.49963.51753.51754.07294.0729
Si31.76373.05493.05493.09521.49924.28044.07294.07291.49961.49963.51753.5175
Si41.76373.05493.05494.28043.09521.49923.51753.51754.07294.07291.49961.4996
H52.63421.49923.09524.28044.56264.56262.44532.44533.16013.16015.17005.1700
H62.63424.28041.49923.09524.56264.56265.17005.17002.44532.44533.16013.1601
H72.63423.09524.28041.49924.56264.56263.16013.16015.17005.17002.44532.4453
H82.70051.49964.07293.51752.44535.17003.16012.42694.17864.83224.17864.8322
H92.70051.49964.07293.51752.44535.17003.16012.42694.83224.17864.83224.1786
H102.70053.51751.49964.07293.16012.44535.17004.17864.83222.42694.17864.8322
H112.70053.51751.49964.07293.16012.44535.17004.83224.17862.42694.83224.1786
H122.70054.07293.51751.49965.17003.16012.44534.17864.83224.17864.83222.4269
H132.70054.07293.51751.49965.17003.16012.44534.83224.17864.83224.17862.4269

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.389 N1 Si2 H8 111.434
N1 Si2 H9 111.434 N1 Si3 H6 107.390
N1 Si3 H10 111.434 N1 Si3 H11 111.434
N1 Si4 H7 107.390 N1 Si4 H12 111.434
N1 Si4 H13 111.434 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.258 H5 Si2 H9 109.258
H6 Si3 H10 109.258 H6 Si3 H11 109.258
H7 Si4 H12 109.258 H7 Si4 H13 109.258
H8 Si2 H9 108.035 H10 Si3 H11 108.035
H12 Si4 H13 108.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability