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: MP4=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-104.996942
Energy at 298.15K-105.007962
HF Energy-104.464266
Nuclear repulsion energy103.200506
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=FULL/cc-pVDZ
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 2720 2625        
2 A1 2696 2602        
3 A1 2602 2511        
4 A1 2265 2185        
5 A1 1577 1522        
6 A1 1180 1139        
7 A1 1008 973        
8 A1 856 826        
9 A1 801 773        
10 A1 676 652        
11 A1 569 549        
12 A1 225 217        
13 A2 2300 2220        
14 A2 1484 1432        
15 A2 1077 1039        
16 A2 1027 991        
17 A2 907 875        
18 A2 685 661        
19 A2 415 400        
20 B1 2710 2616        
21 B1 2262 2183        
22 B1 1537 1483        
23 B1 1094 1056        
24 B1 1003 968        
25 B1 910 878        
26 B1 758 732        
27 B1 576 555        
28 B2 2696 2602        
29 B2 2599 2508        
30 B2 2289 2209        
31 B2 1337 1291        
32 B2 1162 1121        
33 B2 943 910        
34 B2 878 847        
35 B2 484 468        
36 B2 356 343        

Unscaled Zero Point Vibrational Energy (zpe) 24330.1 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 23481.0 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=FULL/cc-pVDZ
ABC
0.36050 0.20327 0.18349

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.874 0.000 -0.473
B2 0.874 0.000 -0.473
B3 0.000 1.418 0.400
B4 0.000 -1.418 0.400
H5 -1.379 0.000 -1.559
H6 1.379 0.000 -1.559
H7 -1.338 0.924 0.264
H8 -1.338 -0.924 0.264
H9 1.338 -0.924 0.264
H10 1.338 0.924 0.264
H11 0.000 1.431 1.609
H12 0.000 2.456 -0.213
H13 0.000 -1.431 1.609
H14 0.000 -2.456 -0.213

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.74711.88021.88021.19832.50061.26961.26962.50742.50742.67302.61992.67302.6199
B21.74711.88021.88022.50061.19832.50742.50741.26961.26962.67302.61992.67302.6199
B31.88021.88022.83652.78372.78371.43272.70082.70081.43271.20961.20543.09563.9227
B41.88021.88022.83652.78372.78372.70081.43271.43272.70083.09563.92271.20961.2054
H51.19832.50062.78372.78372.75702.04462.04463.39963.39963.74013.12193.74013.1219
H62.50061.19832.78372.78372.75703.39963.39962.04462.04463.74013.12193.74013.1219
H71.26962.50741.43272.70082.04463.39961.84793.25182.67571.96382.08953.02423.6666
H81.26962.50742.70081.43272.04463.39961.84792.67573.25183.02423.66661.96382.0895
H92.50741.26962.70081.43273.39962.04463.25182.67571.84793.02423.66661.96382.0895
H102.50741.26961.43272.70083.39962.04462.67573.25181.84791.96382.08953.02423.6666
H112.67302.67301.20963.09563.74013.74011.96383.02423.02421.96382.09082.86244.2934
H122.61992.61991.20543.92273.12193.12192.08953.66663.66662.08952.09084.29344.9127
H132.67302.67303.09561.20963.74013.74013.02421.96381.96383.02422.86244.29342.0908
H142.61992.61993.92271.20543.12193.12193.66662.08952.08953.66664.29344.91272.0908

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 62.315 B1 B2 B4 62.315
B1 B2 H6 114.920 B1 B2 H9 111.450
B1 B2 H10 111.450 B1 B3 B2 55.370
B1 B3 H7 42.441 B1 B3 H10 97.455
B1 B3 H11 118.158 B1 B3 H12 114.446
B1 B4 B2 55.370 B1 B4 H8 42.441
B1 B4 H9 97.455 B1 B4 H13 118.158
B1 B4 H14 114.446 B1 H7 B3 87.963
B1 H8 B4 87.963 B2 B1 B3 62.315
B2 B1 B4 62.315 B2 B1 H5 114.920
B2 B1 H7 111.450 B2 B1 H8 111.450
B2 B3 H7 97.455 B2 B3 H10 42.441
B2 B3 H11 118.158 B2 B3 H12 114.446
B2 B4 H8 97.455 B2 B4 H9 42.441
B2 B4 H13 118.158 B2 B4 H14 114.446
B2 H9 B4 87.963 B2 H10 B3 87.963
B3 B1 B4 97.928 B3 B1 H5 128.057
B3 B1 H7 49.596 B3 B1 H8 116.721
B3 B2 B4 97.928 B3 B2 H6 128.057
B3 B2 H9 116.721 B3 B2 H10 49.596
B4 B1 H5 128.057 B4 B1 H7 116.721
B4 B1 H8 49.596 B4 B2 H6 128.057
B4 B2 H9 49.596 B4 B2 H10 116.721
H5 B1 H7 111.849 H5 B1 H8 111.849
H6 B2 H9 111.849 H6 B2 H10 111.849
H7 B1 H8 93.389 H7 B3 H10 138.075
H7 B3 H11 95.637 H7 B3 H12 104.424
H8 B4 H9 138.075 H8 B4 H13 95.637
H8 B4 H14 104.424 H9 B2 H10 93.389
H9 B4 H13 95.637 H9 B4 H14 104.424
H10 B3 H11 95.637 H10 B3 H12 104.424
H11 B3 H12 119.935 H13 B4 H14 119.935
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability