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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-104.974093
Energy at 298.15K-104.985342
HF Energy-104.469371
Nuclear repulsion energy104.782530
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 CCD/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 2784 2610 93.63      
2 A1 2765 2593 34.62      
3 A1 2673 2507 45.74      
4 A1 2343 2197 18.30      
5 A1 1639 1536 10.48      
6 A1 1231 1154 12.87      
7 A1 1077 1010 1.48      
8 A1 897 841 0.37      
9 A1 835 783 1.37      
10 A1 717 672 0.39      
11 A1 587 551 0.04      
12 A1 236 221 7.17      
13 A2 2378 2230 0.00      
14 A2 1540 1444 0.00      
15 A2 1144 1073 0.00      
16 A2 1066 1000 0.00      
17 A2 956 897 0.00      
18 A2 706 662 0.00      
19 A2 444 416 0.00      
20 B1 2776 2602 29.30      
21 B1 2339 2193 14.50      
22 B1 1601 1501 71.23      
23 B1 1165 1092 11.17      
24 B1 1053 987 72.29      
25 B1 956 897 13.81      
26 B1 805 755 0.28      
27 B1 603 565 22.53      
28 B2 2766 2594 68.61      
29 B2 2670 2503 78.56      
30 B2 2368 2220 144.64      
31 B2 1386 1300 2.96      
32 B2 1213 1137 51.78      
33 B2 995 933 24.55      
34 B2 918 860 33.58      
35 B2 489 458 13.82      
36 B2 375 352 1.61      

Unscaled Zero Point Vibrational Energy (zpe) 25246.9 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 23671.5 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 CCD/6-31G**
ABC
0.37222 0.20907 0.18850

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.862 0.000 -0.464
B2 0.862 0.000 -0.464
B3 0.000 1.399 0.393
B4 0.000 -1.399 0.393
H5 -1.363 0.000 -1.531
H6 1.363 0.000 -1.531
H7 -1.314 0.913 0.254
H8 -1.314 -0.913 0.254
H9 1.314 -0.913 0.254
H10 1.314 0.913 0.254
H11 0.000 1.424 1.583
H12 0.000 2.422 -0.207
H13 0.000 -1.424 1.583
H14 0.000 -2.422 -0.207

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.72301.85331.85331.17932.46751.24581.24582.46552.46552.63792.58332.63792.5833
B21.72301.85331.85332.46751.17932.46552.46551.24581.24582.63792.58332.63792.5833
B31.85331.85332.79872.74212.74211.40782.66282.66281.40781.18961.18543.06403.8679
B41.85331.85332.79872.74212.74212.66281.40781.40782.66283.06403.86791.18961.1854
H51.17932.46752.74212.74212.72662.00512.00513.34423.34423.68533.07863.68533.0786
H62.46751.17932.74212.74212.72663.34423.34422.00512.00513.68533.07863.68533.0786
H71.24582.46551.40782.66282.00513.34421.82543.19902.62721.93732.05302.99223.6133
H81.24582.46552.66281.40782.00513.34421.82542.62723.19902.99223.61331.93732.0530
H92.46551.24582.66281.40783.34422.00513.19902.62721.82542.99223.61331.93732.0530
H102.46551.24581.40782.66283.34422.00512.62723.19901.82541.93732.05302.99223.6133
H112.63792.63791.18963.06403.68533.68531.93732.99222.99221.93732.04842.84884.2419
H122.58332.58331.18543.86793.07863.07862.05303.61333.61332.05302.04844.24194.8435
H132.63792.63793.06401.18963.68533.68532.99221.93731.93732.99222.84884.24192.0484
H142.58332.58333.86791.18543.07863.07863.61332.05302.05303.61334.24194.84352.0484

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 62.300 B1 B2 B4 62.300
B1 B2 H6 115.184 B1 B2 H9 111.276
B1 B2 H10 111.276 B1 B3 B2 55.400
B1 B3 H7 42.218 B1 B3 H10 97.290
B1 B3 H11 118.567 B1 B3 H12 114.662
B1 B4 B2 55.400 B1 B4 H8 42.218
B1 B4 H9 97.290 B1 B4 H13 118.567
B1 B4 H14 114.662 B1 H7 B3 88.380
B1 H8 B4 88.380 B2 B1 B3 62.300
B2 B1 B4 62.300 B2 B1 H5 115.184
B2 B1 H7 111.276 B2 B1 H8 111.276
B2 B3 H7 97.290 B2 B3 H10 42.218
B2 B3 H11 118.567 B2 B3 H12 114.662
B2 B4 H8 97.290 B2 B4 H9 42.218
B2 B4 H13 118.567 B2 B4 H14 114.662
B2 H9 B4 88.380 B2 H10 B3 88.380
B3 B1 B4 98.060 B3 B1 H5 128.043
B3 B1 H7 49.402 B3 B1 H8 117.098
B3 B2 B4 98.060 B3 B2 H6 128.043
B3 B2 H9 117.098 B3 B2 H10 49.402
B4 B1 H5 128.043 B4 B1 H7 117.098
B4 B1 H8 49.402 B4 B2 H6 128.043
B4 B2 H9 49.402 B4 B2 H10 117.098
H5 B1 H7 111.515 H5 B1 H8 111.515
H6 B2 H9 111.515 H6 B2 H10 111.515
H7 B1 H8 94.205 H7 B3 H10 137.845
H7 B3 H11 96.104 H7 B3 H12 104.362
H8 B4 H9 137.845 H8 B4 H13 96.104
H8 B4 H14 104.362 H9 B2 H10 94.205
H9 B4 H13 96.104 H9 B4 H14 104.362
H10 B3 H11 96.104 H10 B3 H12 104.362
H11 B3 H12 119.194 H13 B4 H14 119.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability