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

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-104.934855
Energy at 298.15K-104.946058
HF Energy-104.454957
Nuclear repulsion energy104.602340
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)=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 2727 2727        
2 A1 2707 2707        
3 A1 2616 2616        
4 A1 2301 2301        
5 A1 1615 1615        
6 A1 1204 1204        
7 A1 1058 1058        
8 A1 888 888        
9 A1 831 831        
10 A1 712 712        
11 A1 593 593        
12 A1 240 240        
13 A2 2334 2334        
14 A2 1509 1509        
15 A2 1127 1127        
16 A2 1050 1050        
17 A2 947 947        
18 A2 704 704        
19 A2 436 436        
20 B1 2719 2719        
21 B1 2301 2301        
22 B1 1569 1569        
23 B1 1149 1149        
24 B1 1044 1044        
25 B1 943 943        
26 B1 791 791        
27 B1 600 600        
28 B2 2708 2708        
29 B2 2612 2612        
30 B2 2320 2320        
31 B2 1362 1362        
32 B2 1186 1186        
33 B2 975 975        
34 B2 907 907        
35 B2 511 511        
36 B2 380 380        

Unscaled Zero Point Vibrational Energy (zpe) 24836.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24836.1 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)=FULL/6-31G*
ABC
0.37121 0.20958 0.18889

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.860 0.000 -0.463
B2 0.860 0.000 -0.463
B3 0.000 1.394 0.390
B4 0.000 -1.394 0.390
H5 -1.365 0.000 -1.540
H6 1.365 0.000 -1.540
H7 -1.325 0.916 0.260
H8 -1.325 -0.916 0.260
H9 1.325 -0.916 0.260
H10 1.325 0.916 0.260
H11 0.000 1.422 1.591
H12 0.000 2.428 -0.210
H13 0.000 -1.422 1.591
H14 0.000 -2.428 -0.210

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.71961.84681.84681.19032.47201.25621.25622.47692.47692.64172.58792.64172.5879
B21.71961.84681.84682.47201.19032.47692.47691.25621.25622.64172.58792.64172.5879
B31.84681.84682.78822.74492.74491.41472.66622.66621.41471.20061.19583.06153.8689
B41.84681.84682.78822.74492.74492.66621.41471.41472.66623.06153.86891.20061.1958
H51.19032.47202.74492.74492.72962.02082.02083.36413.36413.70003.08643.70003.0864
H62.47201.19032.74492.74492.72963.36413.36412.02082.02083.70003.08643.70003.0864
H71.25622.47691.41472.66622.02083.36411.83183.22152.65011.94472.06492.99883.6274
H81.25622.47692.66621.41472.02083.36411.83182.65013.22152.99883.62741.94472.0649
H92.47691.25622.66621.41473.36412.02083.22152.65011.83182.99883.62741.94472.0649
H102.47691.25621.41472.66623.36412.02082.65013.22151.83181.94472.06492.99883.6274
H112.64172.64171.20063.06153.70003.70001.94472.99882.99881.94472.06292.84474.2507
H122.58792.58791.19583.86893.08643.08642.06493.62743.62742.06492.06294.25074.8558
H132.64172.64173.06151.20063.70003.70002.99881.94471.94472.99882.84474.25072.0629
H142.58792.58793.86891.19583.08643.08643.62742.06492.06493.62744.25074.85582.0629

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 62.252 B1 B2 B4 62.252
B1 B2 H6 115.104 B1 B2 H9 111.736
B1 B2 H10 111.736 B1 B3 B2 55.495
B1 B3 H7 42.802 B1 B3 H10 97.958
B1 B3 H11 118.657 B1 B3 H12 114.863
B1 B4 B2 55.495 B1 B4 H8 42.802
B1 B4 H9 97.958 B1 B4 H13 118.657
B1 B4 H14 114.863 B1 H7 B3 87.277
B1 H8 B4 87.277 B2 B1 B3 62.252
B2 B1 B4 62.252 B2 B1 H5 115.104
B2 B1 H7 111.736 B2 B1 H8 111.736
B2 B3 H7 97.958 B2 B3 H10 42.802
B2 B3 H11 118.657 B2 B3 H12 114.863
B2 B4 H8 97.958 B2 B4 H9 42.802
B2 B4 H13 118.657 B2 B4 H14 114.863
B2 H9 B4 87.277 B2 H10 B3 87.277
B3 B1 B4 98.030 B3 B1 H5 128.013
B3 B1 H7 49.921 B3 B1 H8 117.187
B3 B2 B4 98.030 B3 B2 H6 128.013
B3 B2 H9 117.187 B3 B2 H10 49.921
B4 B1 H5 128.013 B4 B1 H7 117.187
B4 B1 H8 49.921 B4 B2 H6 128.013
B4 B2 H9 49.921 B4 B2 H10 117.187
H5 B1 H7 111.352 H5 B1 H8 111.352
H6 B2 H9 111.352 H6 B2 H10 111.352
H7 B1 H8 93.618 H7 B3 H10 138.988
H7 B3 H11 95.730 H7 B3 H12 104.244
H8 B4 H9 138.988 H8 B4 H13 95.730
H8 B4 H14 104.244 H9 B2 H10 93.618
H9 B4 H13 95.730 H9 B4 H14 104.244
H10 B3 H11 95.730 H10 B3 H12 104.244
H11 B3 H12 118.823 H13 B4 H14 118.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability