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

using model chemistry: QCISD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at QCISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-927.258998
Energy at 298.15K 
HF Energy-926.611811
Nuclear repulsion energy292.230201
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 QCISD/6-311+G(3df,2p)
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' 2252 2147 0.00      
2 A' 2236 2132 0.00      
3 A' 1039 991 0.00      
4 A' 981 935 0.00      
5 A' 667 636 0.00      
6 A' 495 472 0.00      
7 A" 2240 2137 382.36      
8 A" 966 921 183.22      
9 A" 757 722 113.40      
10 A" 170 162 0.37      
11 A" 115 110 0.16      
12 E' 2246 2142 255.58      
12 E' 2246 2142 255.58      
13 E' 2237 2134 39.60      
13 E' 2237 2134 39.60      
14 E' 1029 981 101.32      
14 E' 1029 981 101.32      
15 E' 990 944 204.95      
15 E' 990 944 204.95      
16 E' 962 917 581.80      
16 E' 962 917 581.80      
17 E' 705 672 0.93      
17 E' 705 672 0.93      
18 E' 179 171 0.56      
18 E' 179 171 0.56      
19 E" 2237 2134 0.00      
19 E" 2237 2134 0.00      
20 E" 962 917 0.00      
20 E" 962 917 0.00      
21 E" 702 670 0.00      
21 E" 702 670 0.00      
22 E" 92 88 0.00      
22 E" 92 88 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18301.0 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 17453.6 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 QCISD/6-311+G(3df,2p)
ABC
0.10348 0.10348 0.05466

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311+G(3df,2p)

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.739 0.000
Si3 -1.506 -0.869 0.000
Si4 1.506 -0.869 0.000
H5 -1.415 2.181 0.000
H6 -1.181 -2.316 0.000
H7 2.596 0.135 0.000
H8 0.681 2.281 1.199
H9 0.681 2.281 -1.199
H10 -2.316 -0.551 1.199
H11 -2.316 -0.551 -1.199
H12 1.635 -1.730 1.199
H13 1.635 -1.730 -1.199

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.73871.73871.73872.59982.59982.59982.66552.66552.66552.66552.66552.6655
Si21.73873.01153.01151.48264.22323.05151.48171.48173.47053.47054.01804.0180
Si31.73873.01153.01153.05151.48264.22324.01804.01801.48171.48173.47053.4705
Si41.73873.01153.01154.22323.05151.48263.47053.47054.01804.01801.48171.4817
H52.59981.48263.05154.22324.50294.50292.41672.41673.11653.11655.10285.1028
H62.59984.22321.48263.05154.50294.50295.10285.10282.41672.41673.11653.1165
H72.59983.05154.22321.48264.50294.50293.11653.11655.10285.10282.41672.4167
H82.66551.48174.01803.47052.41675.10283.11652.39794.12344.76994.12344.7699
H92.66551.48174.01803.47052.41675.10283.11652.39794.76994.12344.76994.1234
H102.66553.47051.48174.01803.11652.41675.10284.12344.76992.39794.12344.7699
H112.66553.47051.48174.01803.11652.41675.10284.76994.12342.39794.76994.1234
H122.66554.01803.47051.48175.10283.11652.41674.12344.76994.12344.76992.3979
H132.66554.01803.47051.48175.10283.11652.41674.76994.12344.76994.12342.3979

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.352 N1 Si2 H8 111.480
N1 Si2 H9 111.480 N1 Si3 H6 107.352
N1 Si3 H10 111.480 N1 Si3 H11 111.480
N1 Si4 H7 107.352 N1 Si4 H12 111.480
N1 Si4 H13 111.480 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.229 H5 Si2 H9 109.229
H6 Si3 H10 109.229 H6 Si3 H11 109.229
H7 Si4 H12 109.229 H7 Si4 H13 109.229
H8 Si2 H9 108.036 H10 Si3 H11 108.036
H12 Si4 H13 108.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability