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: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-16.695134
Energy at 298.15K-16.706108
HF Energy-16.421336
Nuclear repulsion energy55.258312
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/CEP-121G
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 2684 2620 184.21      
2 A1 2669 2605 4.05      
3 A1 2553 2491 55.37      
4 A1 2192 2140 39.96      
5 A1 1509 1472 18.13      
6 A1 1158 1130 12.86      
7 A1 1038 1013 0.86      
8 A1 850 829 1.26      
9 A1 788 769 0.16      
10 A1 716 699 0.41      
11 A1 551 537 0.03      
12 A1 238 233 5.86      
13 A2 2231 2178 0.00      
14 A2 1421 1386 0.00      
15 A2 1105 1078 0.00      
16 A2 1029 1004 0.00      
17 A2 868 847 0.00      
18 A2 662 646 0.00      
19 A2 426 416 0.00      
20 B1 2669 2605 40.48      
21 B1 2183 2130 14.46      
22 B1 1475 1440 61.90      
23 B1 1121 1094 5.29      
24 B1 1022 998 52.22      
25 B1 911 890 23.87      
26 B1 771 753 0.88      
27 B1 564 550 34.39      
28 B2 2671 2607 88.65      
29 B2 2549 2488 93.93      
30 B2 2223 2170 201.97      
31 B2 1286 1255 0.84      
32 B2 1138 1110 51.63      
33 B2 948 925 9.15      
34 B2 836 816 82.23      
35 B2 439 429 13.43      
36 B2 327 319 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 23908.7 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 23334.9 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/CEP-121G
ABC
0.35182 0.19840 0.17951

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.883 0.000 -0.484
B2 0.883 0.000 -0.484
B3 0.000 1.438 0.414
B4 0.000 -1.438 0.414
H5 -1.372 0.000 -1.572
H6 1.372 0.000 -1.572
H7 -1.362 0.935 0.240
H8 -1.362 -0.935 0.240
H9 1.362 -0.935 0.240
H10 1.362 0.935 0.240
H11 0.000 1.408 1.619
H12 0.000 2.481 -0.180
H13 0.000 -1.408 1.619
H14 0.000 -2.481 -0.180

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.76561.91171.91171.19322.50341.27631.27632.53732.53732.68032.65132.68032.6513
B21.76561.91171.91172.50341.19322.53732.53731.27631.27632.68032.65132.68032.6513
B31.91171.91172.87662.81002.81001.46212.74222.74221.46211.20561.20053.09053.9645
B41.91171.91172.87662.81002.81002.74221.46211.46212.74223.09053.96451.20561.2005
H51.19322.50342.81002.81002.74322.03982.03983.41063.41063.74823.15873.74823.1587
H62.50341.19322.81002.81002.74323.41063.41062.03982.03983.74823.15873.74823.1587
H71.27632.53731.46212.74222.03983.41061.87093.30442.72381.99492.10273.04073.7022
H81.27632.53732.74221.46212.03983.41061.87092.72383.30443.04073.70221.99492.1027
H92.53731.27632.74221.46213.41062.03983.30442.72381.87093.04073.70221.99492.1027
H102.53731.27631.46212.74223.41062.03982.72383.30441.87091.99492.10273.04073.7022
H112.68032.68031.20563.09053.74823.74821.99493.04073.04071.99492.09552.81504.2851
H122.65132.65131.20053.96453.15873.15872.10273.70223.70222.10272.09554.28514.9629
H132.68032.68033.09051.20563.74823.74823.04071.99491.99493.04072.81504.28512.0955
H142.65132.65133.96451.20053.15873.15873.70222.10272.10273.70224.28514.96292.0955

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 62.497 B1 B2 B4 62.497
B1 B2 H6 114.183 B1 B2 H9 112.048
B1 B2 H10 112.048 B1 B3 B2 55.006
B1 B3 H7 41.861 B1 B3 H10 96.632
B1 B3 H11 116.770 B1 B3 H12 114.913
B1 B4 B2 55.006 B1 B4 H8 41.861
B1 B4 H9 96.632 B1 B4 H13 116.770
B1 B4 H14 114.913 B1 H7 B3 88.276
B1 H8 B4 88.276 B2 B1 B3 62.497
B2 B1 B4 62.497 B2 B1 H5 114.183
B2 B1 H7 112.048 B2 B1 H8 112.048
B2 B3 H7 96.632 B2 B3 H10 41.861
B2 B3 H11 116.770 B2 B3 H12 114.913
B2 B4 H8 96.632 B2 B4 H9 41.861
B2 B4 H13 116.770 B2 B4 H14 114.913
B2 H9 B4 88.276 B2 H10 B3 88.276
B3 B1 B4 97.593 B3 B1 H5 128.150
B3 B1 H7 49.863 B3 B1 H8 117.274
B3 B2 B4 97.593 B3 B2 H6 128.150
B3 B2 H9 117.274 B3 B2 H10 49.863
B4 B1 H5 128.150 B4 B1 H7 117.274
B4 B1 H8 49.863 B4 B2 H6 128.150
B4 B2 H9 49.863 B4 B2 H10 117.274
H5 B1 H7 111.334 H5 B1 H8 111.334
H6 B2 H9 111.334 H6 B2 H10 111.334
H7 B1 H8 94.265 H7 B3 H10 137.319
H7 B3 H11 96.323 H7 B3 H12 103.885
H8 B4 H9 137.319 H8 B4 H13 96.323
H8 B4 H14 103.885 H9 B2 H10 94.265
H9 B4 H13 96.323 H9 B4 H14 103.885
H10 B3 H11 96.323 H10 B3 H12 103.885
H11 B3 H12 121.130 H13 B4 H14 121.130
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability