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

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-104.932079
Energy at 298.15K-104.943308
HF Energy-104.454796
Nuclear repulsion energy104.673977
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/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 2738 2633        
2 A1 2717 2613        
3 A1 2623 2523        
4 A1 2301 2212        
5 A1 1614 1552        
6 A1 1207 1161        
7 A1 1057 1017        
8 A1 888 854        
9 A1 833 801        
10 A1 714 686        
11 A1 598 575        
12 A1 240 231        
13 A2 2338 2249        
14 A2 1511 1453        
15 A2 1128 1084        
16 A2 1052 1011        
17 A2 953 916        
18 A2 708 681        
19 A2 438 422        
20 B1 2731 2626        
21 B1 2303 2215        
22 B1 1567 1507        
23 B1 1149 1104        
24 B1 1045 1005        
25 B1 946 910        
26 B1 790 760        
27 B1 602 579        
28 B2 2718 2614        
29 B2 2621 2520        
30 B2 2323 2234        
31 B2 1362 1310        
32 B2 1189 1143        
33 B2 975 938        
34 B2 910 875        
35 B2 523 503        
36 B2 383 368        

Unscaled Zero Point Vibrational Energy (zpe) 24896.7 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 23940.7 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/6-31G*
ABC
0.37177 0.21008 0.18916

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.860 0.000 -0.462
B2 0.860 0.000 -0.462
B3 0.000 1.392 0.389
B4 0.000 -1.392 0.389
H5 -1.364 0.000 -1.539
H6 1.364 0.000 -1.539
H7 -1.326 0.914 0.263
H8 -1.326 -0.914 0.263
H9 1.326 -0.914 0.263
H10 1.326 0.914 0.263
H11 0.000 1.423 1.589
H12 0.000 2.426 -0.212
H13 0.000 -1.423 1.589
H14 0.000 -2.426 -0.212

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.71931.84421.84421.18962.47101.25631.25632.47732.47732.63962.58602.63962.5860
B21.71931.84421.84422.47101.18962.47732.47731.25631.25632.63962.58602.63962.5860
B31.84421.84422.78492.74152.74151.41492.66382.66381.41491.20031.19533.06043.8654
B41.84421.84422.78492.74152.74152.66381.41491.41492.66383.06043.86541.20031.1953
H51.18962.47102.74152.74152.72842.02082.02083.36423.36423.69693.08363.69693.0836
H62.47101.18962.74152.74152.72843.36423.36422.02082.02083.69693.08363.69693.0836
H71.25632.47731.41492.66382.02083.36421.82903.22122.65161.94282.06582.99653.6252
H81.25632.47732.66381.41492.02083.36421.82902.65163.22122.99653.62521.94282.0658
H92.47731.25632.66381.41493.36422.02083.22122.65161.82902.99653.62521.94282.0658
H102.47731.25631.41492.66383.36422.02082.65163.22121.82901.94282.06582.99653.6252
H112.63962.63961.20033.06043.69693.69691.94282.99652.99651.94282.06092.84574.2491
H122.58602.58601.19533.86543.08363.08362.06583.62523.62522.06582.06094.24914.8521
H132.63962.63963.06041.20033.69693.69692.99651.94281.94282.99652.84574.24912.0609
H142.58602.58603.86541.19533.08363.08363.62522.06582.06583.62524.24914.85212.0609

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 62.217 B1 B2 B4 62.217
B1 B2 H6 115.096 B1 B2 H9 111.780
B1 B2 H10 111.780 B1 B3 B2 55.567
B1 B3 H7 42.869 B1 B3 H10 98.083
B1 B3 H11 118.690 B1 B3 H12 114.916
B1 B4 B2 55.567 B1 B4 H8 42.869
B1 B4 H9 98.083 B1 B4 H13 118.690
B1 B4 H14 114.916 B1 H7 B3 87.112
B1 H8 B4 87.112 B2 B1 B3 62.217
B2 B1 B4 62.217 B2 B1 H5 115.096
B2 B1 H7 111.780 B2 B1 H8 111.780
B2 B3 H7 98.083 B2 B3 H10 42.869
B2 B3 H11 118.690 B2 B3 H12 114.916
B2 B4 H8 98.083 B2 B4 H9 42.869
B2 B4 H13 118.690 B2 B4 H14 114.916
B2 H9 B4 87.112 B2 H10 B3 87.112
B3 B1 B4 98.059 B3 B1 H5 127.973
B3 B1 H7 50.019 B3 B1 H8 117.176
B3 B2 B4 98.059 B3 B2 H6 127.973
B3 B2 H9 117.176 B3 B2 H10 50.019
B4 B1 H5 127.973 B4 B1 H7 117.176
B4 B1 H8 50.019 B4 B2 H6 127.973
B4 B2 H9 50.019 B4 B2 H10 117.176
H5 B1 H7 111.393 H5 B1 H8 111.393
H6 B2 H9 111.393 H6 B2 H10 111.393
H7 B1 H8 93.428 H7 B3 H10 139.103
H7 B3 H11 95.603 H7 B3 H12 104.321
H8 B4 H9 139.103 H8 B4 H13 95.603
H8 B4 H14 104.321 H9 B2 H10 93.428
H9 B4 H13 95.603 H9 B4 H14 104.321
H10 B3 H11 95.603 H10 B3 H12 104.321
H11 B3 H12 118.700 H13 B4 H14 118.700
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability