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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-104.685831
Energy at 298.15K-104.696951
HF Energy-104.389461
Nuclear repulsion energy103.424091
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 CID/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 2759 2580 117.03      
2 A1 2744 2566 20.51      
3 A1 2647 2476 50.54      
4 A1 2305 2155 30.36      
5 A1 1557 1456 13.81      
6 A1 1224 1145 12.34      
7 A1 1104 1033 0.69      
8 A1 882 825 2.07      
9 A1 820 767 0.12      
10 A1 744 696 1.32      
11 A1 571 534 0.02      
12 A1 242 226 5.73      
13 A2 2325 2174 0.00      
14 A2 1455 1361 0.00      
15 A2 1155 1080 0.00      
16 A2 1065 996 0.00      
17 A2 919 859 0.00      
18 A2 658 615 0.00      
19 A2 452 423 0.00      
20 B1 2748 2570 31.02      
21 B1 2295 2146 16.58      
22 B1 1517 1418 54.94      
23 B1 1184 1107 4.96      
24 B1 1051 983 63.50      
25 B1 961 899 28.12      
26 B1 814 761 0.34      
27 B1 574 537 40.58      
28 B2 2746 2568 72.27      
29 B2 2643 2472 71.68      
30 B2 2317 2166 181.66      
31 B2 1323 1237 6.24      
32 B2 1201 1123 39.46      
33 B2 981 917 12.02      
34 B2 876 819 76.93      
35 B2 468 438 11.39      
36 B2 322 301 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 24823.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 23214.6 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 CID/6-31G
ABC
0.36536 0.20216 0.18233

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.870 0.000 -0.465
B2 0.870 0.000 -0.465
B3 0.000 1.430 0.400
B4 0.000 -1.430 0.400
H5 -1.360 0.000 -1.545
H6 1.360 0.000 -1.545
H7 -1.337 0.925 0.243
H8 -1.337 -0.925 0.243
H9 1.337 -0.925 0.243
H10 1.337 0.925 0.243
H11 0.000 1.458 1.596
H12 0.000 2.451 -0.213
H13 0.000 -1.458 1.596
H14 0.000 -2.451 -0.213

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.74011.88371.88371.18622.47761.25491.25492.49582.49582.66962.61342.66962.6134
B21.74011.88371.88372.47761.18622.49582.49581.25491.25492.66962.61342.66962.6134
B31.88371.88372.85932.77042.77041.43802.71272.71271.43801.19631.19133.12523.9291
B41.88371.88372.85932.77042.77042.71271.43801.43802.71273.12523.92911.19631.1913
H51.18622.47762.77042.77042.71922.01312.01313.36543.36543.72003.10383.72003.1038
H62.47761.18622.77042.77042.71923.36543.36542.01312.01313.72003.10383.72003.1038
H71.25492.49581.43802.71272.01313.36541.85043.25252.67481.97562.07983.04923.6603
H81.25492.49582.71271.43802.01313.36541.85042.67483.25253.04923.66031.97562.0798
H92.49581.25492.71271.43803.36542.01313.25252.67481.85043.04923.66031.97562.0798
H102.49581.25491.43802.71273.36542.01312.67483.25251.85041.97562.07983.04923.6603
H112.66962.66961.19633.12523.72003.72001.97563.04923.04921.97562.06352.91534.3071
H122.61342.61341.19133.92913.10383.10382.07983.66033.66032.07982.06354.30714.9029
H132.66962.66963.12521.19633.72003.72003.04921.97561.97563.04922.91534.30712.0635
H142.61342.61343.92911.19133.10383.10383.66032.07982.07983.66034.30714.90292.0635

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 62.491 B1 B2 B4 62.491
B1 B2 H6 114.377 B1 B2 H9 111.867
B1 B2 H10 111.867 B1 B3 B2 55.017
B1 B3 H7 41.757 B1 B3 H10 96.498
B1 B3 H11 118.461 B1 B3 H12 114.522
B1 B4 B2 55.017 B1 B4 H8 41.757
B1 B4 H9 96.498 B1 B4 H13 118.461
B1 B4 H14 114.522 B1 H7 B3 88.500
B1 H8 B4 88.500 B2 B1 B3 62.491
B2 B1 B4 62.491 B2 B1 H5 114.377
B2 B1 H7 111.867 B2 B1 H8 111.867
B2 B3 H7 96.498 B2 B3 H10 41.757
B2 B3 H11 118.461 B2 B3 H12 114.522
B2 B4 H8 96.498 B2 B4 H9 41.757
B2 B4 H13 118.461 B2 B4 H14 114.522
B2 H9 B4 88.500 B2 H10 B3 88.500
B3 B1 B4 98.748 B3 B1 H5 127.492
B3 B1 H7 49.742 B3 B1 H8 118.225
B3 B2 B4 98.748 B3 B2 H6 127.492
B3 B2 H9 118.225 B3 B2 H10 49.742
B4 B1 H5 127.492 B4 B1 H7 118.225
B4 B1 H8 49.742 B4 B2 H6 127.492
B4 B2 H9 49.742 B4 B2 H10 118.225
H5 B1 H7 111.080 H5 B1 H8 111.080
H6 B2 H9 111.080 H6 B2 H10 111.080
H7 B1 H8 95.001 H7 B3 H10 136.887
H7 B3 H11 96.746 H7 B3 H12 104.164
H8 B4 H9 136.887 H8 B4 H13 96.746
H8 B4 H14 104.164 H9 B2 H10 95.001
H9 B4 H13 96.746 H9 B4 H14 104.164
H10 B3 H11 96.746 H10 B3 H12 104.164
H11 B3 H12 119.597 H13 B4 H14 119.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability