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

using model chemistry: MP4=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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-105.179683
Energy at 298.15K-105.190877
HF Energy-104.496588
Nuclear repulsion energy105.188694
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=FULL/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 A1 2734 2632        
2 A1 2714 2613        
3 A1 2622 2525        
4 A1 2275 2191        
5 A1 1605 1545        
6 A1 1207 1162        
7 A1 1032 993        
8 A1 868 836        
9 A1 819 789        
10 A1 695 669        
11 A1 592 570        
12 A1 231 222        
13 A2 2306 2221        
14 A2 1492 1437        
15 A2 1109 1067        
16 A2 1050 1011        
17 A2 945 910        
18 A2 704 678        
19 A2 421 406        
20 B1 2727 2626        
21 B1 2279 2194        
22 B1 1544 1487        
23 B1 1124 1082        
24 B1 1032 994        
25 B1 946 911        
26 B1 772 743        
27 B1 592 570        
28 B2 2715 2615        
29 B2 2619 2522        
30 B2 2290 2206        
31 B2 1367 1316        
32 B2 1189 1145        
33 B2 955 919        
34 B2 898 865        
35 B2 516 497        
36 B2 367 353        

Unscaled Zero Point Vibrational Energy (zpe) 24676.1 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 23760.6 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=FULL/cc-pVTZ
ABC
0.37351 0.21196 0.19097

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.859 0.000 -0.465
B2 0.859 0.000 -0.465
B3 0.000 1.387 0.390
B4 0.000 -1.387 0.390
H5 -1.357 0.000 -1.531
H6 1.357 0.000 -1.531
H7 -1.316 0.907 0.261
H8 -1.316 -0.907 0.261
H9 1.316 -0.907 0.261
H10 1.316 0.907 0.261
H11 0.000 1.397 1.578
H12 0.000 2.413 -0.197
H13 0.000 -1.397 1.578
H14 0.000 -2.413 -0.197

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.71801.84191.84191.17692.45901.24821.24822.46562.46562.61972.57532.61972.5753
B21.71801.84191.84192.45901.17692.46562.46561.24821.24822.61972.57532.61972.5753
B31.84191.84192.77382.73072.73071.40662.64762.64761.40661.18781.18233.02663.8450
B41.84191.84192.77382.73072.73072.64761.40661.40662.64763.02663.84501.18781.1823
H51.17692.45902.73072.73072.71322.00912.00913.34323.34323.66883.07303.66883.0730
H62.45901.17692.73072.73072.71323.34323.34322.00912.00913.66883.07303.66883.0730
H71.24822.46561.40662.64762.00913.34321.81393.19622.63161.92522.05162.96223.6004
H81.24822.46562.64761.40662.00913.34321.81392.63163.19622.96223.60041.92522.0516
H92.46561.24822.64761.40663.34322.00913.19622.63161.81392.96223.60041.92522.0516
H102.46561.24821.40662.64763.34322.00912.63163.19621.81391.92522.05162.96223.6004
H112.61972.61971.18783.02663.66883.66881.92522.96222.96221.92522.04522.79394.2031
H122.57532.57531.18233.84503.07303.07302.05163.60043.60042.05162.04524.20314.8260
H132.61972.61973.02661.18783.66883.66882.96221.92521.92522.96222.79394.20312.0452
H142.57532.57533.84501.18233.07303.07303.60042.05162.05163.60044.20314.82602.0452

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 62.201 B1 B2 B4 62.201
B1 B2 H6 115.012 B1 B2 H9 111.468
B1 B2 H10 111.468 B1 B3 B2 55.598
B1 B3 H7 42.616 B1 B3 H10 97.854
B1 B3 H11 118.077 B1 B3 H12 115.015
B1 B4 B2 55.598 B1 B4 H8 42.616
B1 B4 H9 97.854 B1 B4 H13 118.077
B1 B4 H14 115.015 B1 H7 B3 87.654
B1 H8 B4 87.654 B2 B1 B3 62.201
B2 B1 B4 62.201 B2 B1 H5 115.012
B2 B1 H7 111.468 B2 B1 H8 111.468
B2 B3 H7 97.854 B2 B3 H10 42.616
B2 B3 H11 118.077 B2 B3 H12 115.015
B2 B4 H8 97.854 B2 B4 H9 42.616
B2 B4 H13 118.077 B2 B4 H14 115.015
B2 H9 B4 87.654 B2 H10 B3 87.654
B3 B1 B4 97.694 B3 B1 H5 128.165
B3 B1 H7 49.730 B3 B1 H8 116.607
B3 B2 B4 97.694 B3 B2 H6 128.165
B3 B2 H9 116.607 B3 B2 H10 49.730
B4 B1 H5 128.165 B4 B1 H7 116.607
B4 B1 H8 49.730 B4 B2 H6 128.165
B4 B2 H9 49.730 B4 B2 H10 116.607
H5 B1 H7 111.849 H5 B1 H8 111.849
H6 B2 H9 111.849 H6 B2 H10 111.849
H7 B1 H8 93.211 H7 B3 H10 138.611
H7 B3 H11 95.447 H7 B3 H12 104.501
H8 B4 H9 138.611 H8 B4 H13 95.447
H8 B4 H14 104.501 H9 B2 H10 93.211
H9 B4 H13 95.447 H9 B4 H14 104.501
H10 B3 H11 95.447 H10 B3 H12 104.501
H11 B3 H12 119.298 H13 B4 H14 119.298
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability