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

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-926.994943
Energy at 298.15K 
HF Energy-926.532307
Nuclear repulsion energy288.366123
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 CID/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' 2305 2130 0.00      
2 A' 2288 2114 0.00      
3 A' 1073 991 0.00      
4 A' 1006 929 0.00      
5 A' 684 632 0.00      
6 A' 491 454 0.00      
7 A" 2292 2118 425.88      
8 A" 990 915 234.62      
9 A" 775 716 140.25      
10 A" 174 160 0.91      
11 A" 102 94 0.13      
12 E' 2299 2124 282.73      
12 E' 2299 2124 282.73      
13 E' 2290 2116 44.08      
13 E' 2290 2116 44.08      
14 E' 1039 960 24.96      
14 E' 1039 960 24.96      
15 E' 1013 936 219.47      
15 E' 1013 936 219.47      
16 E' 981 906 762.56      
16 E' 981 906 762.56      
17 E' 709 656 4.26      
17 E' 709 656 4.26      
18 E' 186 172 0.80      
18 E' 186 172 0.80      
19 E" 2289 2115 0.00      
19 E" 2289 2115 0.00      
20 E" 984 910 0.00      
20 E" 984 910 0.00      
21 E" 721 666 0.00      
21 E" 721 666 0.00      
22 E" 80 74 0.00      
22 E" 80 74 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18681.7 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 17261.9 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 CID/cc-pVDZ
ABC
0.10047 0.10047 0.05300

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.767 0.000
Si3 -1.531 -0.884 0.000
Si4 1.531 -0.884 0.000
H5 -1.418 2.211 0.000
H6 -1.206 -2.333 0.000
H7 2.624 0.123 0.000
H8 0.682 2.310 1.202
H9 0.682 2.310 -1.202
H10 -2.342 -0.564 1.202
H11 -2.342 -0.564 -1.202
H12 1.659 -1.746 1.202
H13 1.659 -1.746 -1.202

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.76731.76731.76732.62652.62652.62652.69212.69212.69212.69212.69212.6921
Si21.76733.06103.06101.48584.27423.09641.48531.48533.51643.51644.06724.0672
Si31.76733.06103.06103.09641.48584.27424.06724.06721.48531.48533.51643.5164
Si41.76733.06103.06104.27423.09641.48583.51643.51644.06724.06721.48531.4853
H52.62651.48583.09644.27424.54914.54912.42222.42223.16213.16215.15485.1548
H62.62654.27421.48583.09644.54914.54915.15485.15482.42222.42223.16213.1621
H72.62653.09644.27421.48584.54914.54913.16213.16215.15485.15482.42222.4222
H82.69211.48534.06723.51642.42225.15483.16212.40494.17204.81554.17204.8155
H92.69211.48534.06723.51642.42225.15483.16212.40494.81554.17204.81554.1720
H102.69213.51641.48534.06723.16212.42225.15484.17204.81552.40494.17204.8155
H112.69213.51641.48534.06723.16212.42225.15484.81554.17202.40494.81554.1720
H122.69214.06723.51641.48535.15483.16212.42224.17204.81554.17204.81552.4049
H132.69214.06723.51641.48535.15483.16212.42224.81554.17204.81554.17202.4049

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.367 N1 Si2 H8 111.433
N1 Si2 H9 111.433 N1 Si3 H6 107.367
N1 Si3 H10 111.433 N1 Si3 H11 111.433
N1 Si4 H7 107.367 N1 Si4 H12 111.433
N1 Si4 H13 111.433 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.231 H5 Si2 H9 109.231
H6 Si3 H10 109.231 H6 Si3 H11 109.231
H7 Si4 H12 109.231 H7 Si4 H13 109.231
H8 Si2 H9 108.111 H10 Si3 H11 108.111
H12 Si4 H13 108.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability