return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/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/6-31G**
 hartrees
Energy at 0K-104.977559
Energy at 298.15K-104.988779
HF Energy-104.469461
Nuclear repulsion energy104.713363
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/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 2774 2611 97.81      
2 A1 2756 2594 33.15      
3 A1 2664 2508 46.59      
4 A1 2336 2199 19.06      
5 A1 1637 1541 10.28      
6 A1 1226 1154 12.95      
7 A1 1074 1011 1.50      
8 A1 895 842 0.40      
9 A1 832 784 1.38      
10 A1 713 671 0.38      
11 A1 583 549 0.05      
12 A1 235 222 7.11      
13 A2 2368 2229 0.00      
14 A2 1535 1445 0.00      
15 A2 1141 1074 0.00      
16 A2 1063 1000 0.00      
17 A2 950 894 0.00      
18 A2 703 662 0.00      
19 A2 441 415 0.00      
20 B1 2765 2603 29.50      
21 B1 2331 2194 13.05      
22 B1 1598 1505 70.48      
23 B1 1162 1094 10.08      
24 B1 1049 988 71.44      
25 B1 952 896 14.08      
26 B1 803 756 0.25      
27 B1 600 565 22.64      
28 B2 2756 2595 70.16      
29 B2 2660 2505 77.54      
30 B2 2358 2220 146.71      
31 B2 1384 1303 3.18      
32 B2 1208 1137 51.28      
33 B2 991 933 23.94      
34 B2 914 860 34.05      
35 B2 481 453 13.43      
36 B2 372 350 1.55      

Unscaled Zero Point Vibrational Energy (zpe) 25154.4 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 23680.3 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/6-31G**
ABC
0.37161 0.20867 0.18831

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.862 0.000 -0.465
B2 0.862 0.000 -0.465
B3 0.000 1.400 0.395
B4 0.000 -1.400 0.395
H5 -1.364 0.000 -1.533
H6 1.364 0.000 -1.533
H7 -1.313 0.914 0.252
H8 -1.313 -0.914 0.252
H9 1.313 -0.914 0.252
H10 1.313 0.914 0.252
H11 0.000 1.422 1.585
H12 0.000 2.424 -0.204
H13 0.000 -1.422 1.585
H14 0.000 -2.424 -0.204

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.72301.85541.85541.18002.46861.24681.24682.46592.46592.63932.58562.63932.5856
B21.72301.85541.85542.46861.18002.46592.46591.24681.24682.63932.58562.63932.5856
B31.85541.85542.80082.74532.74531.40782.66512.66511.40781.19021.18593.06303.8710
B41.85541.85542.80082.74532.74532.66511.40781.40782.66513.06303.87101.19021.1859
H51.18002.46862.74532.74532.72882.00592.00593.34543.34543.68793.08233.68793.0823
H62.46861.18002.74532.74532.72883.34543.34542.00592.00593.68793.08233.68793.0823
H71.24682.46591.40782.66512.00593.34541.82843.20052.62691.93872.05252.99303.6161
H81.24682.46592.66511.40782.00593.34541.82842.62693.20052.99303.61611.93872.0525
H92.46591.24682.66511.40783.34542.00593.20052.62691.82842.99303.61611.93872.0525
H102.46591.24681.40782.66513.34542.00592.62693.20051.82841.93872.05252.99303.6161
H112.63932.63931.19023.06303.68793.68791.93872.99302.99301.93872.05062.84404.2417
H122.58562.58561.18593.87103.08233.08232.05253.61613.61612.05252.05064.24174.8478
H132.63932.63933.06301.19023.68793.68792.99301.93871.93872.99302.84404.24172.0506
H142.58562.58563.87101.18593.08233.08233.61612.05252.05253.61614.24174.84782.0506

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 62.333 B1 B2 B4 62.333
B1 B2 H6 115.225 B1 B2 H9 111.252
B1 B2 H10 111.252 B1 B3 B2 55.333
B1 B3 H7 42.200 B1 B3 H10 97.216
B1 B3 H11 118.487 B1 B3 H12 114.665
B1 B4 B2 55.333 B1 B4 H8 42.200
B1 B4 H9 97.216 B1 B4 H13 118.487
B1 B4 H14 114.665 B1 H7 B3 88.470
B1 H8 B4 88.470 B2 B1 B3 62.333
B2 B1 B4 62.333 B2 B1 H5 115.225
B2 B1 H7 111.252 B2 B1 H8 111.252
B2 B3 H7 97.216 B2 B3 H10 42.200
B2 B3 H11 118.487 B2 B3 H12 114.665
B2 B4 H8 97.216 B2 B4 H9 42.200
B2 B4 H13 118.487 B2 B4 H14 114.665
B2 H9 B4 88.470 B2 H10 B3 88.470
B3 B1 B4 98.013 B3 B1 H5 128.102
B3 B1 H7 49.330 B3 B1 H8 117.077
B3 B2 B4 98.013 B3 B2 H6 128.102
B3 B2 H9 117.077 B3 B2 H10 49.330
B4 B1 H5 128.102 B4 B1 H7 117.077
B4 B1 H8 49.330 B4 B2 H6 128.102
B4 B2 H9 49.330 B4 B2 H10 117.077
H5 B1 H7 111.466 H5 B1 H8 111.466
H6 B2 H9 111.466 H6 B2 H10 111.466
H7 B1 H8 94.320 H7 B3 H10 137.810
H7 B3 H11 96.169 H7 B3 H12 104.297
H8 B4 H9 137.810 H8 B4 H13 96.169
H8 B4 H14 104.297 H9 B2 H10 94.320
H9 B4 H13 96.169 H9 B4 H14 104.297
H10 B3 H11 96.169 H10 B3 H12 104.297
H11 B3 H12 119.305 H13 B4 H14 119.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability