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

using model chemistry: G3B3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at G3B3
 hartrees
Energy at 0K-928.195488
Energy at 298.15K-928.185987
HF Energy-928.693043
Nuclear repulsion energy289.950585
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 B3LYP/6-31G*
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' 2255 2165 0.00 544.46 0.00 0.00
2 A' 2243 2154 0.00 97.16 0.50 0.67
3 A' 1042 1001 0.00 15.81 0.75 0.86
4 A' 970 932 0.00 15.29 0.75 0.86
5 A' 660 634 0.00 1.23 0.04 0.07
6 A' 481 462 0.00 15.17 0.08 0.15
7 A" 2243 2154 517.67 0.00 0.75 0.86
8 A" 953 915 208.08 0.00 0.75 0.86
9 A" 741 712 116.09 0.00 0.75 0.86
10 A" 180 173 1.11 0.00 0.75 0.86
11 A" 75 72 0.02 0.00 0.75 0.86
12 E' 2255 2166 288.30 60.42 0.75 0.86
12 E' 2255 2166 288.33 60.42 0.75 0.86
13 E' 2237 2148 97.61 4.90 0.75 0.86
13 E' 2237 2148 97.61 4.90 0.75 0.86
14 E' 1007 967 43.00 5.47 0.75 0.86
14 E' 1007 967 43.00 5.47 0.75 0.86
15 E' 980 941 306.74 4.35 0.75 0.86
15 E' 980 941 306.74 4.35 0.75 0.86
16 E' 955 917 582.68 27.20 0.75 0.86
16 E' 955 917 582.74 27.20 0.75 0.86
17 E' 691 664 3.17 13.75 0.75 0.86
17 E' 691 664 3.17 13.75 0.75 0.86
18 E' 180 173 0.47 0.14 0.75 0.86
18 E' 180 173 0.47 0.14 0.75 0.86
19 E" 2239 2150 0.00 101.86 0.75 0.86
19 E" 2239 2150 0.00 101.87 0.75 0.86
20 E" 948 910 0.00 25.18 0.75 0.86
20 E" 948 910 0.00 25.18 0.75 0.86
21 E" 691 664 0.00 13.84 0.75 0.86
21 E" 691 664 0.00 13.84 0.75 0.86
22 E" 73 71 0.00 0.68 0.75 0.86
22 E" 73 71 0.00 0.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 18177.4 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 17455.8 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 B3LYP/6-31G*
ABC
0.10176 0.10176 0.05371

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.754 0.000
Si3 -1.519 -0.877 0.000
Si4 1.519 -0.877 0.000
H5 -1.418 2.204 0.000
H6 -1.200 -2.330 0.000
H7 2.617 0.126 0.000
H8 0.680 2.308 1.202
H9 0.680 2.308 -1.202
H10 -2.339 -0.565 1.202
H11 -2.339 -0.565 -1.202
H12 1.659 -1.743 1.202
H13 1.659 -1.743 -1.202

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.75351.75351.75352.62042.62042.62042.68972.68972.68972.68972.68972.6897
Si21.75353.03723.03721.48754.25583.08221.48821.48823.50593.50594.05254.0525
Si31.75353.03723.03723.08221.48754.25584.05254.05251.48821.48823.50593.5059
Si41.75353.03723.03724.25583.08221.48753.50593.50594.05254.05251.48821.4882
H52.62041.48753.08224.25584.53874.53872.42002.42003.15603.15605.14665.1466
H62.62044.25581.48753.08224.53874.53875.14665.14662.42002.42003.15603.1560
H72.62043.08224.25581.48754.53874.53873.15603.15605.14665.14662.42002.4200
H82.68971.48824.05253.50592.42005.14663.15602.40394.16774.81134.16774.8113
H92.68971.48824.05253.50592.42005.14663.15602.40394.81134.16774.81134.1677
H102.68973.50591.48824.05253.15602.42005.14664.16774.81132.40394.16774.8113
H112.68973.50591.48824.05253.15602.42005.14664.81134.16772.40394.81134.1677
H122.68974.05253.50591.48825.14663.15602.42004.16774.81134.16774.81132.4039
H132.68974.05253.50591.48825.14663.15602.42004.81134.16774.81134.16772.4039

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