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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-105.033223
Energy at 298.15K-105.044294
HF Energy-104.484591
Nuclear repulsion energy103.969560
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 MP4/6-311G**
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 2710 2628        
2 A1 2687 2606        
3 A1 2595 2516        
4 A1 2253 2185        
5 A1 1575 1527        
6 A1 1189 1153        
7 A1 1028 997        
8 A1 863 837        
9 A1 807 783        
10 A1 690 669        
11 A1 571 554        
12 A1 232 225        
13 A2 2286 2216        
14 A2 1482 1437        
15 A2 1106 1072        
16 A2 1040 1008        
17 A2 920 892        
18 A2 683 662        
19 A2 411 399        
20 B1 2701 2619        
21 B1 2250 2182        
22 B1 1532 1486        
23 B1 1124 1090        
24 B1 1027 996        
25 B1 927 899        
26 B1 763 739        
27 B1 580 562        
28 B2 2688 2607        
29 B2 2592 2514        
30 B2 2274 2205        
31 B2 1343 1302        
32 B2 1170 1135        
33 B2 951 923        
34 B2 885 858        
35 B2 476 462        
36 B2 357 346        

Unscaled Zero Point Vibrational Energy (zpe) 24384.2 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 23645.3 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 MP4/6-311G**
ABC
0.36443 0.20637 0.18643

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.868 0.000 -0.473
B2 0.868 0.000 -0.473
B3 0.000 1.406 0.401
B4 0.000 -1.406 0.401
H5 -1.366 0.000 -1.549
H6 1.366 0.000 -1.549
H7 -1.330 0.920 0.253
H8 -1.330 -0.920 0.253
H9 1.330 -0.920 0.253
H10 1.330 0.920 0.253
H11 0.000 1.407 1.598
H12 0.000 2.439 -0.195
H13 0.000 -1.407 1.598
H14 0.000 -2.439 -0.195

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.73701.86941.86941.18542.48011.25931.25932.49102.49102.64982.60382.64982.6038
B21.73701.86941.86942.48011.18542.49102.49101.25931.25932.64982.60382.64982.6038
B31.86941.86942.81222.76482.76481.42342.68342.68341.42341.19701.19203.05723.8908
B41.86941.86942.81222.76482.76482.68341.42341.42342.68343.05723.89081.19701.1920
H51.18542.48012.76482.76482.73212.02342.02343.37043.37043.70763.10613.70763.1061
H62.48011.18542.76482.76482.73213.37043.37042.02342.02343.70763.10613.70763.1061
H71.25932.49101.42342.68342.02343.37041.83993.23382.65931.95282.06772.99853.6400
H81.25932.49102.68341.42342.02343.37041.83992.65933.23382.99853.64001.95282.0677
H92.49101.25932.68341.42343.37042.02343.23382.65931.83992.99853.64001.95282.0677
H102.49101.25931.42342.68343.37042.02342.65933.23381.83991.95282.06772.99853.6400
H112.64982.64981.19703.05723.70763.70761.95282.99852.99851.95282.06822.81394.2430
H122.60382.60381.19203.89083.10613.10612.06773.64003.64002.06772.06824.24304.8777
H132.64982.64983.05721.19703.70763.70762.99851.95281.95282.99852.81394.24302.0682
H142.60382.60383.89081.19203.10613.10613.64002.06772.06773.64004.24304.87772.0682

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 62.317 B1 B2 B4 62.317
B1 B2 H6 114.818 B1 B2 H9 111.482
B1 B2 H10 111.482 B1 B3 B2 55.367
B1 B3 H7 42.323 B1 B3 H10 97.388
B1 B3 H11 117.894 B1 B3 H12 114.723
B1 B4 B2 55.367 B1 B4 H8 42.323
B1 B4 H9 97.388 B1 B4 H13 117.894
B1 B4 H14 114.723 B1 H7 B3 88.122
B1 H8 B4 88.122 B2 B1 B3 62.317
B2 B1 B4 62.317 B2 B1 H5 114.818
B2 B1 H7 111.482 B2 B1 H8 111.482
B2 B3 H7 97.388 B2 B3 H10 42.323
B2 B3 H11 117.894 B2 B3 H12 114.723
B2 B4 H8 97.388 B2 B4 H9 42.323
B2 B4 H13 117.894 B2 B4 H14 114.723
B2 H9 B4 88.122 B2 H10 B3 88.122
B3 B1 B4 97.559 B3 B1 H5 128.255
B3 B1 H7 49.556 B3 B1 H8 116.759
B3 B2 B4 97.559 B3 B2 H6 128.255
B3 B2 H9 116.759 B3 B2 H10 49.556
B4 B1 H5 128.255 B4 B1 H7 116.759
B4 B1 H8 49.556 B4 B2 H6 128.255
B4 B2 H9 49.556 B4 B2 H10 116.759
H5 B1 H7 111.683 H5 B1 H8 111.683
H6 B2 H9 111.683 H6 B2 H10 111.683
H7 B1 H8 93.858 H7 B3 H10 138.174
H7 B3 H11 95.970 H7 B3 H12 104.126
H8 B4 H9 138.174 H8 B4 H13 95.970
H8 B4 H14 104.126 H9 B2 H10 93.858
H9 B4 H13 95.970 H9 B4 H14 104.126
H10 B3 H11 95.970 H10 B3 H12 104.126
H11 B3 H12 119.925 H13 B4 H14 119.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability