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

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-104.999096
Energy at 298.15K-105.010095
HF Energy-104.464305
Nuclear repulsion energy103.142804
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 CCSD(T)=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 2710 2610        
2 A1 2688 2589        
3 A1 2595 2500        
4 A1 2263 2180        
5 A1 1578 1520        
6 A1 1178 1135        
7 A1 1010 972        
8 A1 857 826        
9 A1 801 771        
10 A1 675 650        
11 A1 565 545        
12 A1 224 216        
13 A2 2295 2210        
14 A2 1482 1427        
15 A2 1077 1037        
16 A2 1026 988        
17 A2 903 870        
18 A2 682 657        
19 A2 413 398        
20 B1 2700 2600        
21 B1 2258 2175        
22 B1 1539 1482        
23 B1 1094 1054        
24 B1 1004 967        
25 B1 908 875        
26 B1 760 732        
27 B1 574 553        
28 B2 2688 2589        
29 B2 2592 2497        
30 B2 2285 2201        
31 B2 1337 1288        
32 B2 1160 1117        
33 B2 943 908        
34 B2 876 844        
35 B2 474 457        
36 B2 353 340        

Unscaled Zero Point Vibrational Energy (zpe) 24281.9 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 23388.4 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 CCSD(T)=FULL/cc-pVDZ
ABC
0.36014 0.20288 0.18327

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=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 1.420 0.401
B4 0.000 -1.420 0.401
H5 -1.380 0.000 -1.560
H6 1.380 0.000 -1.560
H7 -1.337 0.925 0.262
H8 -1.337 -0.925 0.262
H9 1.337 -0.925 0.262
H10 1.337 0.925 0.262
H11 0.000 1.432 1.611
H12 0.000 2.458 -0.212
H13 0.000 -1.432 1.611
H14 0.000 -2.458 -0.212

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.74711.88211.88211.19912.50171.27001.27002.50722.50722.67512.62152.67512.6215
B21.74711.88211.88212.50171.19912.50722.50721.27001.27002.67512.62152.67512.6215
B31.88211.88212.83922.78652.78651.43262.70302.70301.43261.20991.20583.09763.9256
B41.88211.88212.83922.78652.78652.70301.43261.43262.70303.09763.92561.20991.2058
H51.19912.50172.78652.78652.75932.04472.04473.40023.40023.74283.12433.74283.1243
H62.50171.19912.78652.78652.75933.40023.40022.04472.04473.74283.12433.74283.1243
H71.27002.50721.43262.70302.04473.40021.85063.25272.67491.96542.08883.02703.6688
H81.27002.50722.70301.43262.04473.40021.85062.67493.25273.02703.66881.96542.0888
H92.50721.27002.70301.43263.40022.04473.25272.67491.85063.02703.66881.96542.0888
H102.50721.27001.43262.70303.40022.04472.67493.25271.85061.96542.08883.02703.6688
H112.67512.67511.20993.09763.74283.74281.96543.02703.02701.96542.09192.86384.2958
H122.62152.62151.20583.92563.12433.12432.08883.66883.66882.08882.09194.29584.9157
H132.67512.67513.09761.20993.74283.74283.02701.96541.96543.02702.86384.29582.0919
H142.62152.62153.92561.20583.12433.12433.66882.08882.08883.66884.29584.91572.0919

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 62.346 B1 B2 B4 62.346
B1 B2 H6 114.966 B1 B2 H9 111.427
B1 B2 H10 111.427 B1 B3 B2 55.307
B1 B3 H7 42.406 B1 B3 H10 97.368
B1 B3 H11 118.168 B1 B3 H12 114.411
B1 B4 B2 55.307 B1 B4 H8 42.406
B1 B4 H9 97.368 B1 B4 H13 118.168
B1 B4 H14 114.411 B1 H7 B3 88.066
B1 H8 B4 88.066 B2 B1 B3 62.346
B2 B1 B4 62.346 B2 B1 H5 114.966
B2 B1 H7 111.427 B2 B1 H8 111.427
B2 B3 H7 97.368 B2 B3 H10 42.406
B2 B3 H11 118.168 B2 B3 H12 114.411
B2 B4 H8 97.368 B2 B4 H9 42.406
B2 B4 H13 118.168 B2 B4 H14 114.411
B2 H9 B4 88.066 B2 H10 B3 88.066
B3 B1 B4 97.923 B3 B1 H5 128.090
B3 B1 H7 49.528 B3 B1 H8 116.746
B3 B2 B4 97.923 B3 B2 H6 128.090
B3 B2 H9 116.746 B3 B2 H10 49.528
B4 B1 H5 128.090 B4 B1 H7 116.746
B4 B1 H8 49.528 B4 B2 H6 128.090
B4 B2 H9 49.528 B4 B2 H10 116.746
H5 B1 H7 111.781 H5 B1 H8 111.781
H6 B2 H9 111.781 H6 B2 H10 111.781
H7 B1 H8 93.538 H7 B3 H10 138.009
H7 B3 H11 95.740 H7 B3 H12 104.361
H8 B4 H9 138.009 H8 B4 H13 95.740
H8 B4 H14 104.361 H9 B2 H10 93.538
H9 B4 H13 95.740 H9 B4 H14 104.361
H10 B3 H11 95.740 H10 B3 H12 104.361
H11 B3 H12 119.984 H13 B4 H14 119.984
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability