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

using model chemistry: CCSD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-104.913578
Energy at 298.15K-104.924765
HF Energy-104.455176
Nuclear repulsion energy104.458449
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)/6-31G*
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 2727 2624        
2 A1 2707 2604        
3 A1 2616 2517        
4 A1 2300 2213        
5 A1 1612 1551        
6 A1 1203 1157        
7 A1 1060 1020        
8 A1 887 854        
9 A1 829 797        
10 A1 711 684        
11 A1 591 569        
12 A1 237 228        
13 A2 2333 2244        
14 A2 1506 1449        
15 A2 1126 1084        
16 A2 1047 1007        
17 A2 944 908        
18 A2 703 676        
19 A2 435 419        
20 B1 2719 2616        
21 B1 2299 2212        
22 B1 1568 1509        
23 B1 1149 1105        
24 B1 1040 1001        
25 B1 942 906        
26 B1 791 761        
27 B1 598 575        
28 B2 2708 2605        
29 B2 2613 2514        
30 B2 2319 2232        
31 B2 1359 1308        
32 B2 1185 1140        
33 B2 975 938        
34 B2 906 872        
35 B2 508 488        
36 B2 378 364        

Unscaled Zero Point Vibrational Energy (zpe) 24813.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 23873.4 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 CCSD(T)/6-31G*
ABC
0.37047 0.20880 0.18811

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.862 0.000 -0.462
B2 0.862 0.000 -0.462
B3 0.000 1.398 0.391
B4 0.000 -1.398 0.391
H5 -1.366 0.000 -1.541
H6 1.366 0.000 -1.541
H7 -1.326 0.917 0.261
H8 -1.326 -0.917 0.261
H9 1.326 -0.917 0.261
H10 1.326 0.917 0.261
H11 0.000 1.429 1.591
H12 0.000 2.430 -0.214
H13 0.000 -1.429 1.591
H14 0.000 -2.430 -0.214

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.72341.85041.85041.19062.47501.25681.25682.47962.47962.64602.58992.64602.5899
B21.72341.85041.85042.47501.19062.47962.47961.25681.25682.64602.58992.64602.5899
B31.85041.85042.79552.74782.74781.41592.67102.67101.41591.20091.19613.07103.8749
B41.85041.85042.79552.74782.74782.67101.41591.41592.67103.07103.87491.20091.1961
H51.19062.47502.74782.74782.73182.02212.02213.36623.36623.70373.08703.70373.0870
H62.47501.19062.74782.74782.73183.36623.36622.02212.02213.70373.08703.70373.0870
H71.25682.47961.41592.67102.02213.36621.83483.22422.65121.94662.06633.00553.6312
H81.25682.47962.67101.41592.02213.36621.83482.65123.22423.00553.63121.94662.0663
H92.47961.25682.67101.41593.36622.02213.22422.65121.83483.00553.63121.94662.0663
H102.47961.25681.41592.67103.36622.02212.65123.22421.83481.94662.06633.00553.6312
H112.64602.64601.20093.07103.70373.70371.94663.00553.00551.94662.06402.85794.2600
H122.58992.58991.19613.87493.08703.08702.06633.63123.63122.06632.06404.26004.8594
H132.64602.64603.07101.20093.70373.70373.00551.94661.94663.00552.85794.26002.0640
H142.58992.58993.87491.19613.08703.08703.63122.06632.06633.63124.26004.85942.0640

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 62.246 B1 B2 B4 62.246
B1 B2 H6 115.057 B1 B2 H9 111.661
B1 B2 H10 111.661 B1 B3 B2 55.508
B1 B3 H7 42.729 B1 B3 H10 97.896
B1 B3 H11 118.718 B1 B3 H12 114.747
B1 B4 B2 55.508 B1 B4 H8 42.729
B1 B4 H9 97.896 B1 B4 H13 118.718
B1 B4 H14 114.747 B1 H7 B3 87.415
B1 H8 B4 87.415 B2 B1 B3 62.246
B2 B1 B4 62.246 B2 B1 H5 115.057
B2 B1 H7 111.661 B2 B1 H8 111.661
B2 B3 H7 97.896 B2 B3 H10 42.729
B2 B3 H11 118.718 B2 B3 H12 114.747
B2 B4 H8 97.896 B2 B4 H9 42.729
B2 B4 H13 118.718 B2 B4 H14 114.747
B2 H9 B4 87.415 B2 H10 B3 87.415
B3 B1 B4 98.117 B3 B1 H5 127.942
B3 B1 H7 49.856 B3 B1 H8 117.262
B3 B2 B4 98.117 B3 B2 H6 127.942
B3 B2 H9 117.262 B3 B2 H10 49.856
B4 B1 H5 127.942 B4 B1 H7 117.262
B4 B1 H8 49.856 B4 B2 H6 127.942
B4 B2 H9 49.856 B4 B2 H10 117.262
H5 B1 H7 111.395 H5 B1 H8 111.395
H6 B2 H9 111.395 H6 B2 H10 111.395
H7 B1 H8 93.764 H7 B3 H10 138.848
H7 B3 H11 95.776 H7 B3 H12 104.255
H8 B4 H9 138.848 H8 B4 H13 95.776
H8 B4 H14 104.255 H9 B2 H10 93.764
H9 B4 H13 95.776 H9 B4 H14 104.255
H10 B3 H11 95.776 H10 B3 H12 104.255
H11 B3 H12 118.883 H13 B4 H14 118.883
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability