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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-105.110019
Energy at 298.15K-105.121084
HF Energy-104.497370
Nuclear repulsion energy104.468311
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 QCISD(T)/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 2709 2570        
2 A1 2683 2545        
3 A1 2591 2458        
4 A1 2254 2138        
5 A1 1582 1501        
6 A1 1185 1124        
7 A1 1008 957        
8 A1 859 814        
9 A1 805 763        
10 A1 684 649        
11 A1 575 546        
12 A1 227 215        
13 A2 2288 2170        
14 A2 1488 1412        
15 A2 1086 1030        
16 A2 1036 983        
17 A2 918 871        
18 A2 687 652        
19 A2 411 390        
20 B1 2701 2562        
21 B1 2254 2138        
22 B1 1538 1458        
23 B1 1103 1046        
24 B1 1014 962        
25 B1 921 873        
26 B1 762 723        
27 B1 582 552        
28 B2 2683 2545        
29 B2 2588 2455        
30 B2 2275 2158        
31 B2 1344 1275        
32 B2 1168 1108        
33 B2 943 894        
34 B2 884 838        
35 B2 486 461        
36 B2 355 337        

Unscaled Zero Point Vibrational Energy (zpe) 24337.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 23086.3 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 QCISD(T)/cc-pVTZ
ABC
0.36785 0.20889 0.18845

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.865 0.000 -0.470
B2 0.865 0.000 -0.470
B3 0.000 1.397 0.396
B4 0.000 -1.397 0.396
H5 -1.363 0.000 -1.543
H6 1.363 0.000 -1.543
H7 -1.325 0.916 0.256
H8 -1.325 -0.916 0.256
H9 1.325 -0.916 0.256
H10 1.325 0.916 0.256
H11 0.000 1.399 1.591
H12 0.000 2.429 -0.194
H13 0.000 -1.399 1.591
H14 0.000 -2.429 -0.194

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.73001.85701.85701.18272.47251.25551.25552.48192.48192.63612.59322.63612.5932
B21.73001.85701.85702.47251.18272.48192.48191.25551.25552.63612.59322.63612.5932
B31.85701.85702.79322.75072.75071.41622.66892.66891.41621.19431.18913.03963.8708
B41.85701.85702.79322.75072.75072.66891.41621.41622.66893.03963.87081.19431.1891
H51.18272.47252.75072.75072.72512.01832.01833.36063.36063.69183.09463.69183.0946
H62.47251.18272.75072.75072.72513.36063.36062.01832.01833.69183.09463.69183.0946
H71.25552.48191.41622.66892.01833.36061.83213.22122.64951.94182.06052.98243.6258
H81.25552.48192.66891.41622.01833.36061.83212.64953.22122.98243.62581.94182.0605
H92.48191.25552.66891.41623.36062.01833.22122.64951.83212.98243.62581.94182.0605
H102.48191.25551.41622.66893.36062.01832.64953.22121.83211.94182.06052.98243.6258
H112.63612.63611.19433.03963.69183.69181.94182.98242.98241.94182.06042.79714.2230
H122.59322.59321.18913.87083.09463.09462.06053.62583.62582.06052.06044.22304.8581
H132.63612.63613.03961.19433.69183.69182.98241.94181.94182.98242.79714.22302.0604
H142.59322.59323.87081.18913.09463.09463.62582.06052.06053.62584.22304.85812.0604

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 62.239 B1 B2 B4 62.239
B1 B2 H6 114.878 B1 B2 H9 111.481
B1 B2 H10 111.481 B1 B3 B2 55.523
B1 B3 H7 42.500 B1 B3 H10 97.708
B1 B3 H11 117.876 B1 B3 H12 114.937
B1 B4 B2 55.523 B1 B4 H8 42.500
B1 B4 H9 97.708 B1 B4 H13 117.876
B1 B4 H14 114.937 B1 H7 B3 87.851
B1 H8 B4 87.851 B2 B1 B3 62.239
B2 B1 B4 62.239 B2 B1 H5 114.878
B2 B1 H7 111.481 B2 B1 H8 111.481
B2 B3 H7 97.708 B2 B3 H10 42.500
B2 B3 H11 117.876 B2 B3 H12 114.937
B2 B4 H8 97.708 B2 B4 H9 42.500
B2 B4 H13 117.876 B2 B4 H14 114.937
B2 H9 B4 87.851 B2 H10 B3 87.851
B3 B1 B4 97.537 B3 B1 H5 128.243
B3 B1 H7 49.650 B3 B1 H8 116.743
B3 B2 B4 97.537 B3 B2 H6 128.243
B3 B2 H9 116.743 B3 B2 H10 49.650
B4 B1 H5 128.243 B4 B1 H7 116.743
B4 B1 H8 49.650 B4 B2 H6 128.243
B4 B2 H9 49.650 B4 B2 H10 116.743
H5 B1 H7 111.708 H5 B1 H8 111.708
H6 B2 H9 111.708 H6 B2 H10 111.708
H7 B1 H8 93.711 H7 B3 H10 138.585
H7 B3 H11 95.742 H7 B3 H12 104.196
H8 B4 H9 138.585 H8 B4 H13 95.742
H8 B4 H14 104.196 H9 B2 H10 93.711
H9 B4 H13 95.742 H9 B4 H14 104.196
H10 B3 H11 95.742 H10 B3 H12 104.196
H11 B3 H12 119.650 H13 B4 H14 119.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability