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

using model chemistry: MP4/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-105.108353
Energy at 298.15K-105.119446
HF Energy-104.497213
Nuclear repulsion energy104.543524
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/cc-pVTZ
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 2717 2634        
2 A1 2689 2606        
3 A1 2595 2515        
4 A1 2254 2185        
5 A1 1580 1532        
6 A1 1187 1150        
7 A1 1006 975        
8 A1 857 831        
9 A1 806 781        
10 A1 685 664        
11 A1 581 563        
12 A1 228 221        
13 A2 2292 2221        
14 A2 1490 1444        
15 A2 1086 1053        
16 A2 1038 1006        
17 A2 921 893        
18 A2 691 670        
19 A2 415 402        
20 B1 2710 2626        
21 B1 2256 2187        
22 B1 1534 1486        
23 B1 1101 1068        
24 B1 1014 983        
25 B1 923 895        
26 B1 760 737        
27 B1 585 567        
28 B2 2690 2607        
29 B2 2593 2513        
30 B2 2276 2206        
31 B2 1344 1303        
32 B2 1169 1133        
33 B2 943 914        
34 B2 886 859        
35 B2 500 485        
36 B2 359 348        

Unscaled Zero Point Vibrational Energy (zpe) 24379.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 23628.9 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 MP4/cc-pVTZ
ABC
0.36833 0.20944 0.18876

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.865 0.000 -0.469
B2 0.865 0.000 -0.469
B3 0.000 1.395 0.395
B4 0.000 -1.395 0.395
H5 -1.361 0.000 -1.542
H6 1.361 0.000 -1.542
H7 -1.325 0.915 0.258
H8 -1.325 -0.915 0.258
H9 1.325 -0.915 0.258
H10 1.325 0.915 0.258
H11 0.000 1.398 1.589
H12 0.000 2.427 -0.195
H13 0.000 -1.398 1.589
H14 0.000 -2.427 -0.195

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.73011.85441.85441.18222.47141.25541.25542.48232.48232.63372.59122.63372.5912
B21.73011.85441.85442.47141.18222.48232.48231.25541.25542.63372.59122.63372.5912
B31.85441.85442.78932.74732.74731.41632.66602.66601.41631.19421.18883.03733.8669
B41.85441.85442.78932.74732.74732.66601.41631.41632.66603.03733.86691.19421.1888
H51.18222.47142.74732.74732.72252.01882.01883.36033.36033.68893.09163.68893.0916
H62.47141.18222.74732.74732.72253.36033.36032.01882.01883.68893.09163.68893.0916
H71.25542.48231.41632.66602.01883.36031.82913.22052.65071.93962.06132.97933.6232
H81.25542.48232.66601.41632.01883.36031.82912.65073.22052.97933.62321.93962.0613
H92.48231.25542.66601.41633.36032.01883.22052.65071.82912.97933.62321.93962.0613
H102.48231.25541.41632.66603.36032.01882.65073.22051.82911.93962.06132.97933.6232
H112.63372.63371.19423.03733.68893.68891.93962.97932.97931.93962.05912.79604.2205
H122.59122.59121.18883.86693.09163.09162.06133.62323.62322.06132.05914.22054.8542
H132.63372.63373.03731.19423.68893.68892.97931.93961.93962.97932.79604.22052.0591
H142.59122.59123.86691.18883.09163.09163.62322.06132.06133.62324.22054.85422.0591

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 62.194 B1 B2 B4 62.194
B1 B2 H6 114.818 B1 B2 H9 111.510
B1 B2 H10 111.510 B1 B3 B2 55.613
B1 B3 H7 42.564 B1 B3 H10 97.849
B1 B3 H11 117.884 B1 B3 H12 114.985
B1 B4 B2 55.613 B1 B4 H8 42.564
B1 B4 H9 97.849 B1 B4 H13 117.884
B1 B4 H14 114.985 B1 H7 B3 87.695
B1 H8 B4 87.695 B2 B1 B3 62.194
B2 B1 B4 62.194 B2 B1 H5 114.818
B2 B1 H7 111.510 B2 B1 H8 111.510
B2 B3 H7 97.849 B2 B3 H10 42.564
B2 B3 H11 117.884 B2 B3 H12 114.985
B2 B4 H8 97.849 B2 B4 H9 42.564
B2 B4 H13 117.884 B2 B4 H14 114.985
B2 H9 B4 87.695 B2 H10 B3 87.695
B3 B1 B4 97.543 B3 B1 H5 128.198
B3 B1 H7 49.740 B3 B1 H8 116.714
B3 B2 B4 97.543 B3 B2 H6 128.198
B3 B2 H9 116.714 B3 B2 H10 49.740
B4 B1 H5 128.198 B4 B1 H7 116.714
B4 B1 H8 49.740 B4 B2 H6 128.198
B4 B2 H9 49.740 B4 B2 H10 116.714
H5 B1 H7 111.796 H5 B1 H8 111.796
H6 B2 H9 111.796 H6 B2 H10 111.796
H7 B1 H8 93.522 H7 B3 H10 138.716
H7 B3 H11 95.603 H7 B3 H12 104.270
H8 B4 H9 138.716 H8 B4 H13 95.603
H8 B4 H14 104.270 H9 B2 H10 93.522
H9 B4 H13 95.603 H9 B4 H14 104.270
H10 B3 H11 95.603 H10 B3 H12 104.270
H11 B3 H12 119.556 H13 B4 H14 119.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability