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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-105.050891
Energy at 298.15K-105.043864
HF Energy-104.457022
Nuclear repulsion energy103.546003
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 HF/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 2827 2664 196.14      
2 A1 2811 2649 14.07      
3 A1 2733 2575 62.01      
4 A1 2393 2254 55.98      
5 A1 1673 1576 22.53      
6 A1 1276 1202 21.44      
7 A1 1138 1072 0.11      
8 A1 915 862 4.08      
9 A1 827 779 0.17      
10 A1 721 679 3.55      
11 A1 536 505 0.01      
12 A1 232 219 4.91      
13 A2 2395 2256 0.00      
14 A2 1559 1469 0.00      
15 A2 1194 1125 0.00      
16 A2 1115 1050 0.00      
17 A2 944 889 0.00      
18 A2 653 615 0.00      
19 A2 433 408 0.00      
20 B1 2805 2643 44.77      
21 B1 2371 2234 11.09      
22 B1 1650 1555 117.92      
23 B1 1227 1156 13.36      
24 B1 1109 1045 99.29      
25 B1 979 922 19.72      
26 B1 851 802 0.02      
27 B1 573 540 47.85      
28 B2 2822 2658 89.08      
29 B2 2728 2570 98.64      
30 B2 2399 2261 308.22      
31 B2 1410 1328 1.84      
32 B2 1257 1185 80.91      
33 B2 1041 981 24.25      
34 B2 906 854 108.53      
35 B2 423 398 11.37      
36 B2 247 233 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 25585.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 24106.3 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 MP2=FULL/6-31G*
ABC
0.37484 0.21197 0.19065

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.857 0.000 -0.459
B2 0.857 0.000 -0.459
B3 0.000 1.387 0.385
B4 0.000 -1.387 0.385
H5 -1.356 0.000 -1.534
H6 1.356 0.000 -1.534
H7 -1.322 0.908 0.267
H8 -1.322 -0.908 0.267
H9 1.322 -0.908 0.267
H10 1.322 0.908 0.267
H11 0.000 1.418 1.581
H12 0.000 2.417 -0.212
H13 0.000 -1.418 1.581
H14 0.000 -2.417 -0.212

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.71441.83551.83551.18522.46071.25201.25202.47012.47012.62772.57662.62772.5766
B21.71441.83551.83552.46071.18522.47012.47011.25201.25202.62772.57662.62772.5766
B31.83551.83552.77322.72822.72821.41112.65122.65121.41111.19651.19133.04873.8505
B41.83551.83552.77322.72822.72822.65121.41111.41112.65123.04873.85051.19651.1913
H51.18522.46072.72822.72822.71262.01682.01683.35283.35283.68113.07063.68113.0706
H62.46071.18522.72822.72822.71263.35283.35282.01682.01683.68113.07063.68113.0706
H71.25202.47011.41112.65122.01683.35281.81663.20832.64451.93272.06282.98093.6108
H81.25202.47012.65121.41112.01683.35281.81662.64453.20832.98093.61081.93272.0628
H92.47011.25202.65121.41113.35282.01683.20832.64451.81662.98093.61081.93272.0628
H102.47011.25201.41112.65123.35282.01682.64453.20831.81661.93272.06282.98093.6108
H112.62772.62771.19653.04873.68113.68111.93272.98092.98091.93272.05322.83544.2337
H122.57662.57661.19133.85053.07063.07062.06283.61083.61082.06282.05324.23374.8346
H132.62772.62773.04871.19653.68113.68112.98091.93271.93272.98092.83544.23372.0532
H142.57662.57663.85051.19133.07063.07063.61082.06282.06283.61084.23374.83462.0532

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 62.385 B1 B2 B4 62.385
B1 B2 H6 115.764 B1 B2 H9 110.975
B1 B2 H10 110.975 B1 B3 B2 55.229
B1 B3 H7 41.827 B1 B3 H10 96.706
B1 B3 H11 118.994 B1 B3 H12 114.443
B1 B4 B2 55.229 B1 B4 H8 41.827
B1 B4 H9 96.706 B1 B4 H13 118.994
B1 B4 H14 114.443 B1 H7 B3 89.127
B1 H8 B4 89.127 B2 B1 B3 62.385
B2 B1 B4 62.385 B2 B1 H5 115.764
B2 B1 H7 110.975 B2 B1 H8 110.975
B2 B3 H7 96.706 B2 B3 H10 41.827
B2 B3 H11 118.994 B2 B3 H12 114.443
B2 B4 H8 96.706 B2 B4 H9 41.827
B2 B4 H13 118.994 B2 B4 H14 114.443
B2 H9 B4 89.127 B2 H10 B3 89.127
B3 B1 B4 98.639 B3 B1 H5 127.895
B3 B1 H7 49.046 B3 B1 H8 117.376
B3 B2 B4 98.639 B3 B2 H6 127.895
B3 B2 H9 117.376 B3 B2 H10 49.046
B4 B1 H5 127.895 B4 B1 H7 117.376
B4 B1 H8 49.046 B4 B2 H6 127.895
B4 B2 H9 49.046 B4 B2 H10 117.376
H5 B1 H7 111.264 H5 B1 H8 111.264
H6 B2 H9 111.264 H6 B2 H10 111.264
H7 B1 H8 94.670 H7 B3 H10 136.795
H7 B3 H11 96.376 H7 B3 H12 104.666
H8 B4 H9 136.795 H8 B4 H13 96.376
H8 B4 H14 104.666 H9 B2 H10 94.670
H9 B4 H13 96.376 H9 B4 H14 104.666
H10 B3 H11 96.376 H10 B3 H12 104.666
H11 B3 H12 118.998 H13 B4 H14 118.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability