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

using model chemistry: MP2/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-927.227247
Energy at 298.15K 
HF Energy-926.617684
Nuclear repulsion energy291.028514
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/daug-cc-pVTZ
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' 2283 2283 0.00 840.98 0.00 0.00
2 A' 2270 2270 0.00 87.61 0.43 0.60
3 A' 1040 1040 0.00 1.91 0.69 0.82
4 A' 984 984 0.00 4.99 0.75 0.85
5 A' 661 661 0.00 0.34 0.19 0.31
6 A' 487 487 0.00 20.09 0.04 0.08
7 A" 2275 2275 388.00 0.00 0.75 0.86
8 A" 969 969 186.88 0.00 0.75 0.86
9 A" 744 744 110.03 0.00 0.75 0.86
10 A" 161 161 0.47 0.00 0.75 0.86
11 A" 98 98 0.17 0.00 0.75 0.86
12 E' 2281 2281 239.83 58.51 0.75 0.86
12 E' 2281 2281 239.82 58.52 0.75 0.86
13 E' 2269 2269 63.57 1.88 0.75 0.86
13 E' 2269 2269 63.56 1.88 0.75 0.86
14 E' 1021 1021 71.21 2.39 0.75 0.86
14 E' 1021 1021 71.25 2.39 0.75 0.86
15 E' 994 994 196.35 4.55 0.75 0.86
15 E' 994 994 196.46 4.55 0.75 0.86
16 E' 960 960 627.43 5.01 0.75 0.86
16 E' 960 960 627.43 5.01 0.75 0.86
17 E' 699 699 0.94 4.48 0.75 0.86
17 E' 699 699 0.94 4.48 0.75 0.86
18 E' 171 171 0.52 0.19 0.75 0.86
18 E' 171 171 0.52 0.19 0.75 0.86
19 E" 2272 2272 0.00 110.76 0.75 0.86
19 E" 2272 2272 0.00 110.76 0.75 0.86
20 E" 966 966 0.00 8.65 0.75 0.86
20 E" 966 966 0.00 8.65 0.75 0.86
21 E" 699 699 0.00 3.71 0.75 0.86
21 E" 698 698 0.00 3.71 0.75 0.86
22 E" 82 82 0.00 0.10 0.75 0.86
22 E" 82 82 0.00 0.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 18397.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18397.3 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/daug-cc-pVTZ
ABC
0.10250 0.10250 0.05411

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVTZ

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.749 0.000
Si3 -1.514 -0.874 0.000
Si4 1.514 -0.874 0.000
H5 -1.416 2.185 0.000
H6 -1.184 -2.319 0.000
H7 2.600 0.134 0.000
H8 0.682 2.287 1.199
H9 0.682 2.287 -1.199
H10 -2.321 -0.553 1.199
H11 -2.321 -0.553 -1.199
H12 1.640 -1.734 1.199
H13 1.640 -1.734 -1.199

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.74851.74851.74852.60372.60372.60372.67062.67062.67062.67062.67062.6706
Si21.74853.02853.02851.48164.23623.06101.48061.48063.48183.48184.03164.0316
Si31.74853.02853.02853.06101.48164.23624.03164.03161.48061.48063.48183.4818
Si41.74853.02853.02854.23623.06101.48163.48183.48184.03164.03161.48061.4806
H52.60371.48163.06104.23624.50974.50972.41832.41833.12313.12315.11195.1119
H62.60374.23621.48163.06104.50974.50975.11195.11192.41832.41833.12313.1231
H72.60373.06104.23621.48164.50974.50973.12313.12315.11195.11192.41832.4183
H82.67061.48064.03163.48182.41835.11193.12312.39784.13334.77854.13334.7785
H92.67061.48064.03163.48182.41835.11193.12312.39784.77854.13334.77854.1333
H102.67063.48181.48064.03163.12312.41835.11194.13334.77852.39784.13334.7785
H112.67063.48181.48064.03163.12312.41835.11194.77854.13332.39784.77854.1333
H122.67064.03163.48181.48065.11193.12312.41834.13334.77854.13334.77852.3978
H132.67064.03163.48181.48065.11193.12312.41834.77854.13334.77854.13332.3978

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.138 N1 Si2 H8 111.321
N1 Si2 H9 111.321 N1 Si3 H6 107.138
N1 Si3 H10 111.321 N1 Si3 H11 111.321
N1 Si4 H7 107.138 N1 Si4 H12 111.321
N1 Si4 H13 111.321 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.451 H5 Si2 H9 109.451
H6 Si3 H10 109.451 H6 Si3 H11 109.451
H7 Si4 H12 109.451 H7 Si4 H13 109.451
H8 Si2 H9 108.139 H10 Si3 H11 108.139
H12 Si4 H13 108.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability