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All results from a given calculation for B4H10 (Tetraborane(10))

using model chemistry: MP3=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-105.153406
Energy at 298.15K 
HF Energy-104.496569
Nuclear repulsion energy105.284849
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 MP3=FULL/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/cc-pVTZ
ABC
0.37448 0.21197 0.19097

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.858 0.000 -0.464
B2 0.858 0.000 -0.464
B3 0.000 1.388 0.390
B4 0.000 -1.388 0.390
H5 -1.357 0.000 -1.527
H6 1.357 0.000 -1.527
H7 -1.312 0.906 0.259
H8 -1.312 -0.906 0.259
H9 1.312 -0.906 0.259
H10 1.312 0.906 0.259
H11 0.000 1.399 1.575
H12 0.000 2.412 -0.195
H13 0.000 -1.399 1.575
H14 0.000 -2.412 -0.195

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.71691.84211.84211.17422.45731.24491.24492.46092.46092.61792.57432.61792.5743
B21.71691.84211.84212.45731.17422.46092.46091.24491.24492.61792.57432.61792.5743
B31.84211.84212.77582.72862.72861.40422.64592.64591.40421.18481.17973.02833.8447
B41.84211.84212.77582.72862.72862.64591.40421.40422.64593.02833.84471.18481.1797
H51.17422.45732.72862.72862.71402.00352.00353.33723.33723.66393.07143.66393.0714
H62.45731.17422.72862.72862.71403.33723.33722.00352.00353.66393.07143.66393.0714
H71.24492.46091.40422.64592.00353.33721.81183.18922.62461.92282.04862.96093.5968
H81.24492.46092.64591.40422.00353.33721.81182.62463.18922.96093.59681.92282.0486
H92.46091.24492.64591.40423.33722.00353.18922.62461.81182.96093.59681.92282.0486
H102.46091.24491.40422.64593.33722.00352.62463.18921.81181.92282.04862.96093.5968
H112.61792.61791.18483.02833.66393.66391.92282.96092.96091.92282.03972.79814.2021
H122.57432.57431.17973.84473.07143.07142.04863.59683.59682.04862.03974.20214.8239
H132.61792.61793.02831.18483.66393.66392.96091.92281.92282.96092.79814.20212.0397
H142.57432.57433.84471.17973.07143.07143.59682.04862.04863.59684.20214.82392.0397

picture of Tetraborane(10) state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 B2 B3 62.225 B1 B2 B4 62.225
B1 B2 H6 115.125 B1 B2 H9 111.382
B1 B2 H10 111.382 B1 B3 B2 55.550
B1 B3 H7 42.482 B1 B3 H10 97.674
B1 B3 H11 118.097 B1 B3 H12 115.072
B1 B4 B2 55.550 B1 B4 H8 42.482
B1 B4 H9 97.674 B1 B4 H13 118.097
B1 B4 H14 115.072 B1 H7 B3 87.900
B1 H8 B4 87.900 B2 B1 B3 62.225
B2 B1 B4 62.225 B2 B1 H5 115.125
B2 B1 H7 111.382 B2 B1 H8 111.382
B2 B3 H7 97.674 B2 B3 H10 42.482
B2 B3 H11 118.097 B2 B3 H12 115.072
B2 B4 H8 97.674 B2 B4 H9 42.482
B2 B4 H13 118.097 B2 B4 H14 115.072
B2 H9 B4 87.900 B2 H10 B3 87.900
B3 B1 B4 97.775 B3 B1 H5 128.161
B3 B1 H7 49.618 B3 B1 H8 116.654
B3 B2 B4 97.775 B3 B2 H6 128.161
B3 B2 H9 116.654 B3 B2 H10 49.618
B4 B1 H5 128.161 B4 B1 H7 116.654
B4 B1 H8 49.618 B4 B2 H6 128.161
B4 B2 H9 49.618 B4 B2 H10 116.654
H5 B1 H7 111.792 H5 B1 H8 111.792
H6 B2 H9 111.792 H6 B2 H10 111.792
H7 B1 H8 93.383 H7 B3 H10 138.320
H7 B3 H11 95.549 H7 B3 H12 104.571
H8 B4 H9 138.320 H8 B4 H13 95.549
H8 B4 H14 104.571 H9 B2 H10 93.383
H9 B4 H13 95.549 H9 B4 H14 104.571
H10 B3 H11 95.549 H10 B3 H12 104.571
H11 B3 H12 119.223 H13 B4 H14 119.223
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability