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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-104.950557
Energy at 298.15K-104.961788
HF Energy-104.467292
Nuclear repulsion energy104.788810
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=FULL/6-311G*
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 2730 2585 73.68      
2 A1 2702 2559 39.66      
3 A1 2609 2471 43.54      
4 A1 2267 2147 8.95      
5 A1 1585 1501 9.71      
6 A1 1194 1131 8.70      
7 A1 1029 975 4.00      
8 A1 873 827 0.22      
9 A1 827 783 0.89      
10 A1 702 665 0.13      
11 A1 605 573 0.05      
12 A1 238 225 7.68      
13 A2 2319 2196 0.00      
14 A2 1493 1414 0.00      
15 A2 1118 1059 0.00      
16 A2 1050 995 0.00      
17 A2 952 902 0.00      
18 A2 710 672 0.00      
19 A2 423 400 0.00      
20 B1 2721 2577 28.77      
21 B1 2276 2155 21.06      
22 B1 1533 1452 38.18      
23 B1 1130 1070 10.70      
24 B1 1051 995 40.23      
25 B1 946 896 10.95      
26 B1 765 724 0.58      
27 B1 602 570 18.89      
28 B2 2704 2561 73.90      
29 B2 2606 2468 73.08      
30 B2 2298 2177 93.47      
31 B2 1343 1272 2.48      
32 B2 1175 1112 34.14      
33 B2 954 903 19.12      
34 B2 897 850 24.01      
35 B2 561 532 11.73      
36 B2 376 356 3.34      

Unscaled Zero Point Vibrational Energy (zpe) 24680.6 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 23375.0 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 MP2=FULL/6-311G*
ABC
0.37180 0.21130 0.18980

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.861 0.000 -0.461
B2 0.861 0.000 -0.461
B3 0.000 1.389 0.387
B4 0.000 -1.389 0.387
H5 -1.358 0.000 -1.536
H6 1.358 0.000 -1.536
H7 -1.333 0.909 0.269
H8 -1.333 -0.909 0.269
H9 1.333 -0.909 0.269
H10 1.333 0.909 0.269
H11 0.000 1.412 1.583
H12 0.000 2.420 -0.210
H13 0.000 -1.412 1.583
H14 0.000 -2.420 -0.210

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.72121.84081.84081.18472.46571.25831.25832.48432.48432.62942.58072.62942.5807
B21.72121.84081.84082.46571.18472.48432.48431.25831.25832.62942.58072.62942.5807
B31.84081.84082.77762.73352.73351.42142.65952.65951.42141.19671.19143.04563.8553
B41.84081.84082.77762.73352.73352.65951.42141.42142.65953.04563.85531.19671.1914
H51.18472.46572.73352.73352.71672.02152.02153.36583.36583.68373.07583.68373.0758
H62.46571.18472.73352.73352.71673.36583.36582.02152.02153.68373.07583.68373.0758
H71.25832.48431.42142.65952.02153.36581.81903.22732.66581.93822.07072.98223.6182
H81.25832.48432.65951.42142.02153.36581.81902.66583.22732.98223.61821.93822.0707
H92.48431.25832.65951.42143.36582.02153.22732.66581.81902.98223.61821.93822.0707
H102.48431.25831.42142.65953.36582.02152.66583.22731.81901.93822.07072.98223.6182
H112.62942.62941.19673.04563.68373.68371.93822.98222.98221.93822.05722.82404.2308
H122.58072.58071.19143.85533.07583.07582.07073.61823.61822.07072.05724.23084.8400
H132.62942.62943.04561.19673.68373.68372.98221.93821.93822.98222.82404.23082.0572
H142.58072.58073.85531.19143.07583.07583.61822.07072.07073.61824.23084.84002.0572

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 62.126 B1 B2 B4 62.126
B1 B2 H6 114.843 B1 B2 H9 112.047
B1 B2 H10 112.047 B1 B3 B2 55.748
B1 B3 H7 43.025 B1 B3 H10 98.384
B1 B3 H11 118.369 B1 B3 H12 114.977
B1 B4 B2 55.748 B1 B4 H8 43.025
B1 B4 H9 98.384 B1 B4 H13 118.369
B1 B4 H14 114.977 B1 H7 B3 86.552
B1 H8 B4 86.552 B2 B1 B3 62.126
B2 B1 B4 62.126 B2 B1 H5 114.843
B2 B1 H7 112.047 B2 B1 H8 112.047
B2 B3 H7 98.384 B2 B3 H10 43.025
B2 B3 H11 118.369 B2 B3 H12 114.977
B2 B4 H8 98.384 B2 B4 H9 43.025
B2 B4 H13 118.369 B2 B4 H14 114.977
B2 H9 B4 86.552 B2 H10 B3 86.552
B3 B1 B4 97.959 B3 B1 H5 127.911
B3 B1 H7 50.423 B3 B1 H8 116.972
B3 B2 B4 97.959 B3 B2 H6 127.911
B3 B2 H9 116.972 B3 B2 H10 50.423
B4 B1 H5 127.911 B4 B1 H7 116.972
B4 B1 H8 50.423 B4 B2 H6 127.911
B4 B2 H9 50.423 B4 B2 H10 116.972
H5 B1 H7 111.643 H5 B1 H8 111.643
H6 B2 H9 111.643 H6 B2 H10 111.643
H7 B1 H8 92.573 H7 B3 H10 139.358
H7 B3 H11 95.131 H7 B3 H12 104.498
H8 B4 H9 139.358 H8 B4 H13 95.131
H8 B4 H14 104.498 H9 B2 H10 92.573
H9 B4 H13 95.131 H9 B4 H14 104.498
H10 B3 H11 95.131 H10 B3 H12 104.498
H11 B3 H12 118.952 H13 B4 H14 118.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability