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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD(T)/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-871.855766
Energy at 298.15K 
HF Energy-871.440293
Nuclear repulsion energy190.971546
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 CCSD(T)/daug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/daug-cc-pVDZ
ABC
0.29590 0.06581 0.05710

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.923
Si2 0.000 1.944 -0.432
Si3 0.000 -1.944 -0.432
H4 1.215 0.000 1.802
H5 -1.215 0.000 1.802
H6 0.000 3.186 0.402
H7 0.000 -3.186 0.402
H8 1.215 1.949 -1.307
H9 -1.215 1.949 -1.307
H10 -1.215 -1.949 -1.307
H11 1.215 -1.949 -1.307

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36982.36981.49951.49953.22873.22873.20123.20123.20123.2012
Si22.36983.88783.20113.20111.49635.19751.49711.49714.17104.1710
Si32.36983.88783.20113.20115.19751.49634.17104.17101.49711.4971
H41.49953.20113.20112.42993.68643.68643.66914.40104.40103.6691
H51.49953.20113.20112.42993.68643.68644.40103.66913.66914.4010
H63.22871.49635.19753.68643.68646.37252.43412.43415.54685.5468
H73.22875.19751.49633.68643.68646.37255.54685.54682.43412.4341
H83.20121.49714.17103.66914.40102.43415.54682.43054.59403.8984
H93.20121.49714.17104.40103.66912.43415.54682.43053.89844.5940
H103.20124.17101.49714.40103.66915.54682.43414.59403.89842.4305
H113.20124.17101.49713.66914.40105.54682.43413.89844.59402.4305

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.244 S1 S2 H8 109.689
S1 S2 H9 109.689 S1 S3 H7 111.244
S1 S3 H10 109.689 S1 S3 H11 109.689
S2 S1 S3 110.227 S2 S1 H4 109.586
S2 S1 H5 109.586 S3 S1 H4 109.586
S3 S1 H5 109.586 H4 S1 H5 108.237
H6 S2 H8 108.814 H6 S2 H9 108.814
H7 S3 H10 108.814 H7 S3 H11 108.814
H8 S2 H9 108.539 H10 S3 H11 108.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability