return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-16.656280
Energy at 298.15K-16.667280
HF Energy-16.408190
Nuclear repulsion energy54.994807
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 MP2/CEP-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 2695 2605 163.94      
2 A1 2675 2585 72.72      
3 A1 2570 2483 74.16      
4 A1 2216 2142 65.94      
5 A1 1502 1452 21.44      
6 A1 1155 1116 12.46      
7 A1 1043 1007 2.99      
8 A1 872 843 1.14      
9 A1 800 773 0.02      
10 A1 721 696 0.00      
11 A1 560 541 0.03      
12 A1 244 236 5.44      
13 A2 2244 2168 0.00      
14 A2 1417 1369 0.00      
15 A2 1104 1066 0.00      
16 A2 1048 1012 0.00      
17 A2 875 845 0.00      
18 A2 655 633 0.00      
19 A2 431 417 0.00      
20 B1 2681 2591 49.27      
21 B1 2197 2123 10.55      
22 B1 1469 1419 79.33      
23 B1 1126 1088 1.15      
24 B1 1044 1009 47.68      
25 B1 915 884 28.90      
26 B1 779 753 3.11      
27 B1 567 548 43.54      
28 B2 2666 2576 101.49      
29 B2 2566 2479 121.03      
30 B2 2245 2170 290.71      
31 B2 1294 1250 0.65      
32 B2 1134 1095 40.99      
33 B2 957 925 1.65      
34 B2 840 812 97.15      
35 B2 447 432 11.61      
36 B2 368 356 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 24060.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 23249.9 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/CEP-31G
ABC
0.34842 0.19632 0.17729

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.890 0.000 -0.484
B2 0.890 0.000 -0.484
B3 0.000 1.446 0.416
B4 0.000 -1.446 0.416
H5 -1.386 0.000 -1.575
H6 1.386 0.000 -1.575
H7 -1.364 0.945 0.236
H8 -1.364 -0.945 0.236
H9 1.364 -0.945 0.236
H10 1.364 0.945 0.236
H11 0.000 1.429 1.626
H12 0.000 2.491 -0.186
H13 0.000 -1.429 1.626
H14 0.000 -2.491 -0.186

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.77911.92191.92191.19832.52341.27921.27922.54772.54772.69962.66172.69962.6617
B21.77911.92191.92192.52341.19832.54772.54771.27921.27922.69962.66172.69962.6617
B31.92191.92192.89282.82422.82421.46472.75902.75901.46471.21031.20573.11993.9831
B41.92191.92192.89282.82422.82422.75901.46471.46472.75903.11993.98311.21031.2057
H51.19832.52342.82422.82422.77202.04242.04243.42563.42563.76963.17073.76963.1707
H62.52341.19832.82422.82422.77203.42563.42562.04242.04243.76963.17073.76963.1707
H71.27922.54771.46472.75902.04243.42561.88973.31912.72862.00732.10473.07103.7207
H81.27922.54772.75901.46472.04243.42561.88972.72863.31913.07103.72072.00732.1047
H92.54771.27922.75901.46473.42562.04243.31912.72861.88973.07103.72072.00732.1047
H102.54771.27921.46472.75903.42562.04242.72863.31911.88972.00732.10473.07103.7207
H112.69962.69961.21033.11993.76963.76962.00733.07103.07102.00732.10052.85854.3189
H122.66172.66171.20573.98313.17073.17072.10473.72073.72072.10472.10054.31894.9818
H132.69962.69963.11991.21033.76963.76963.07102.00732.00733.07102.85854.31892.1005
H142.66172.66173.98311.20573.17073.17073.72072.10472.10473.72074.31894.98182.1005

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 62.429 B1 B2 B4 62.429
B1 B2 H6 114.475 B1 B2 H9 111.783
B1 B2 H10 111.783 B1 B3 B2 55.143
B1 B3 H7 41.714 B1 B3 H10 96.649
B1 B3 H11 117.239 B1 B3 H12 114.705
B1 B4 B2 55.143 B1 B4 H8 41.714
B1 B4 H9 96.649 B1 B4 H13 117.239
B1 B4 H14 114.705 B1 H7 B3 88.655
B1 H8 B4 88.655 B2 B1 B3 62.429
B2 B1 B4 62.429 B2 B1 H5 114.475
B2 B1 H7 111.783 B2 B1 H8 111.783
B2 B3 H7 96.649 B2 B3 H10 41.714
B2 B3 H11 117.239 B2 B3 H12 114.705
B2 B4 H8 96.649 B2 B4 H9 41.714
B2 B4 H13 117.239 B2 B4 H14 114.705
B2 H9 B4 88.655 B2 H10 B3 88.655
B3 B1 B4 97.627 B3 B1 H5 128.175
B3 B1 H7 49.631 B3 B1 H8 117.647
B3 B2 B4 97.627 B3 B2 H6 128.175
B3 B2 H9 117.647 B3 B2 H10 49.631
B4 B1 H5 128.175 B4 B1 H7 117.647
B4 B1 H8 49.631 B4 B2 H6 128.175
B4 B2 H9 49.631 B4 B2 H10 117.647
H5 B1 H7 111.006 H5 B1 H8 111.006
H6 B2 H9 111.006 H6 B2 H10 111.006
H7 B1 H8 95.228 H7 B3 H10 137.325
H7 B3 H11 96.791 H7 B3 H12 103.599
H8 B4 H9 137.325 H8 B4 H13 96.791
H8 B4 H14 103.599 H9 B2 H10 95.228
H9 B4 H13 96.791 H9 B4 H14 103.599
H10 B3 H11 96.791 H10 B3 H12 103.599
H11 B3 H12 120.782 H13 B4 H14 120.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability