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

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-104.987759
Energy at 298.15K-104.998759
HF Energy-104.464265
Nuclear repulsion energy103.050547
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 MP4/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 A1 2714 2624        
2 A1 2691 2602        
3 A1 2597 2511        
4 A1 2259 2184        
5 A1 1574 1522        
6 A1 1177 1138        
7 A1 1007 974        
8 A1 854 826        
9 A1 799 773        
10 A1 676 653        
11 A1 566 547        
12 A1 224 216        
13 A2 2293 2217        
14 A2 1481 1432        
15 A2 1075 1040        
16 A2 1025 991        
17 A2 903 873        
18 A2 682 659        
19 A2 413 399        
20 B1 2704 2615        
21 B1 2256 2181        
22 B1 1535 1484        
23 B1 1093 1057        
24 B1 1002 969        
25 B1 908 878        
26 B1 758 733        
27 B1 573 554        
28 B2 2692 2603        
29 B2 2594 2508        
30 B2 2282 2207        
31 B2 1335 1290        
32 B2 1159 1121        
33 B2 942 911        
34 B2 877 848        
35 B2 479 463        
36 B2 354 342        

Unscaled Zero Point Vibrational Energy (zpe) 24275.3 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 23471.8 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 MP4/cc-pVDZ
ABC
0.35937 0.20261 0.18291

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.875 0.000 -0.473
B2 0.875 0.000 -0.473
B3 0.000 1.421 0.401
B4 0.000 -1.421 0.401
H5 -1.379 0.000 -1.561
H6 1.379 0.000 -1.561
H7 -1.340 0.925 0.263
H8 -1.340 -0.925 0.263
H9 1.340 -0.925 0.263
H10 1.340 0.925 0.263
H11 0.000 1.433 1.611
H12 0.000 2.459 -0.213
H13 0.000 -1.433 1.611
H14 0.000 -2.459 -0.213

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.75011.88381.88381.19912.50321.27101.27102.51112.51112.67642.62322.67642.6232
B21.75011.88381.88382.50321.19912.51112.51111.27101.27102.67642.62322.67642.6232
B31.88381.88382.84162.78772.78771.43522.70542.70541.43521.21031.20613.09943.9282
B41.88381.88382.84162.78772.78772.70541.43521.43522.70543.09943.92821.21031.2061
H51.19912.50322.78772.78772.75872.04642.04643.40313.40313.74423.12553.74423.1255
H62.50321.19912.78772.78772.75873.40313.40312.04642.04643.74423.12553.74423.1255
H71.27102.51111.43522.70542.04643.40311.85093.25702.67991.96692.09153.02853.6713
H81.27102.51112.70541.43522.04643.40311.85092.67993.25703.02853.67131.96692.0915
H92.51111.27102.70541.43523.40312.04643.25702.67991.85093.02853.67131.96692.0915
H102.51111.27101.43522.70543.40312.04642.67993.25701.85091.96692.09153.02853.6713
H112.67642.67641.21033.09943.74423.74421.96693.02853.02851.96692.09292.86514.2979
H122.62322.62321.20613.92823.12553.12552.09153.67133.67132.09152.09294.29794.9184
H132.67642.67643.09941.21033.74423.74423.02851.96691.96693.02852.86514.29792.0929
H142.62322.62323.92821.20613.12553.12553.67132.09152.09153.67134.29794.91842.0929

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 62.321 B1 B2 B4 62.321
B1 B2 H6 114.870 B1 B2 H9 111.454
B1 B2 H10 111.454 B1 B3 B2 55.359
B1 B3 H7 42.401 B1 B3 H10 97.409
B1 B3 H11 118.122 B1 B3 H12 114.410
B1 B4 B2 55.359 B1 B4 H8 42.401
B1 B4 H9 97.409 B1 B4 H13 118.122
B1 B4 H14 114.410 B1 H7 B3 88.012
B1 H8 B4 88.012 B2 B1 B3 62.321
B2 B1 B4 62.321 B2 B1 H5 114.870
B2 B1 H7 111.454 B2 B1 H8 111.454
B2 B3 H7 97.409 B2 B3 H10 42.401
B2 B3 H11 118.122 B2 B3 H12 114.410
B2 B4 H8 97.409 B2 B4 H9 42.401
B2 B4 H13 118.122 B2 B4 H14 114.410
B2 H9 B4 88.012 B2 H10 B3 88.012
B3 B1 B4 97.915 B3 B1 H5 128.054
B3 B1 H7 49.587 B3 B1 H8 116.747
B3 B2 B4 97.915 B3 B2 H6 128.054
B3 B2 H9 116.747 B3 B2 H10 49.587
B4 B1 H5 128.054 B4 B1 H7 116.747
B4 B1 H8 49.587 B4 B2 H6 128.054
B4 B2 H9 49.587 B4 B2 H10 116.747
H5 B1 H7 111.846 H5 B1 H8 111.846
H6 B2 H9 111.846 H6 B2 H10 111.846
H7 B1 H8 93.459 H7 B3 H10 138.024
H7 B3 H11 95.686 H7 B3 H12 104.385
H8 B4 H9 138.024 H8 B4 H13 95.686
H8 B4 H14 104.385 H9 B2 H10 93.459
H9 B4 H13 95.686 H9 B4 H14 104.385
H10 B3 H11 95.686 H10 B3 H12 104.385
H11 B3 H12 120.023 H13 B4 H14 120.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability