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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-104.937407
Energy at 298.15K-104.948529
HF Energy-104.466807
Nuclear repulsion energy104.053107
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=FULL/aug-cc-pVDZ
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 2743 2658 75.87      
2 A1 2706 2622 45.95      
3 A1 2612 2532 49.49      
4 A1 2272 2202 13.45      
5 A1 1583 1534 8.11      
6 A1 1189 1152 10.74      
7 A1 998 968 2.83      
8 A1 859 833 0.00      
9 A1 815 789 1.50      
10 A1 688 667 0.00      
11 A1 591 573 0.02      
12 A1 232 225 7.50      
13 A2 2314 2243 0.00      
14 A2 1500 1454 0.00      
15 A2 1078 1045 0.00      
16 A2 1032 1000 0.00      
17 A2 915 886 0.00      
18 A2 698 676 0.00      
19 A2 409 396 0.00      
20 B1 2732 2648 30.06      
21 B1 2273 2203 13.82      
22 B1 1538 1491 46.70      
23 B1 1089 1055 25.40      
24 B1 1003 972 49.27      
25 B1 920 892 13.22      
26 B1 754 731 1.01      
27 B1 589 571 16.28      
28 B2 2706 2623 80.50      
29 B2 2607 2527 77.18      
30 B2 2295 2225 113.12      
31 B2 1347 1305 3.74      
32 B2 1168 1132 45.71      
33 B2 936 907 28.16      
34 B2 885 858 22.28      
35 B2 534 518 12.24      
36 B2 355 344 3.96      

Unscaled Zero Point Vibrational Energy (zpe) 24482.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 23727.9 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=FULL/aug-cc-pVDZ
ABC
0.36498 0.20769 0.18713

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.869 0.000 -0.471
B2 0.869 0.000 -0.471
B3 0.000 1.401 0.394
B4 0.000 -1.401 0.394
H5 -1.371 0.000 -1.549
H6 1.371 0.000 -1.549
H7 -1.331 0.913 0.267
H8 -1.331 -0.913 0.267
H9 1.331 -0.913 0.267
H10 1.331 0.913 0.267
H11 0.000 1.405 1.597
H12 0.000 2.440 -0.201
H13 0.000 -1.405 1.597
H14 0.000 -2.440 -0.201

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.73791.86141.86141.18962.48611.26151.26152.49332.49332.64672.60422.64672.6042
B21.73791.86141.86142.48611.18962.49332.49331.26151.26152.64672.60422.64672.6042
B31.86141.86142.80122.76012.76011.42272.67212.67211.42271.20301.19803.05243.8866
B41.86141.86142.80122.76012.76012.67211.42271.42272.67213.05243.88661.20301.1980
H51.18962.48612.76012.76012.74222.03332.03333.38113.38113.70853.10663.70853.1066
H62.48611.18962.76012.76012.74223.38113.38112.03332.03333.70853.10663.70853.1066
H71.26152.49331.42272.67212.03333.38111.82643.22772.66121.94462.07882.98553.6380
H81.26152.49332.67211.42272.03333.38111.82642.66123.22772.98553.63801.94462.0788
H92.49331.26152.67211.42273.38112.03333.22772.66121.82642.98553.63801.94462.0788
H102.49331.26151.42272.67213.38112.03332.66123.22771.82641.94462.07882.98553.6380
H112.64672.64671.20303.05243.70853.70851.94462.98552.98551.94462.07522.80954.2447
H122.60422.60421.19803.88663.10663.10662.07883.63803.63802.07882.07524.24474.8803
H132.64672.64673.05241.20303.70853.70852.98551.94461.94462.98552.80954.24472.0752
H142.60422.60423.88661.19803.10663.10663.63802.07882.07883.63804.24474.88032.0752

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 62.172 B1 B2 B4 62.172
B1 B2 H6 114.969 B1 B2 H9 111.465
B1 B2 H10 111.465 B1 B3 B2 55.657
B1 B3 H7 42.619 B1 B3 H10 97.893
B1 B3 H11 117.859 B1 B3 H12 114.957
B1 B4 B2 55.657 B1 B4 H8 42.619
B1 B4 H9 97.893 B1 B4 H13 117.859
B1 B4 H14 114.957 B1 H7 B3 87.593
B1 H8 B4 87.593 B2 B1 B3 62.172
B2 B1 B4 62.172 B2 B1 H5 114.969
B2 B1 H7 111.465 B2 B1 H8 111.465
B2 B3 H7 97.893 B2 B3 H10 42.619
B2 B3 H11 117.859 B2 B3 H12 114.957
B2 B4 H8 97.893 B2 B4 H9 42.619
B2 B4 H13 117.859 B2 B4 H14 114.957
B2 H9 B4 87.593 B2 H10 B3 87.593
B3 B1 B4 97.601 B3 B1 H5 128.194
B3 B1 H7 49.787 B3 B1 H8 116.341
B3 B2 B4 97.601 B3 B2 H6 128.194
B3 B2 H9 116.341 B3 B2 H10 49.787
B4 B1 H5 128.194 B4 B1 H7 116.341
B4 B1 H8 49.787 B4 B2 H6 128.194
B4 B2 H9 49.787 B4 B2 H10 116.341
H5 B1 H7 112.069 H5 B1 H8 112.069
H6 B2 H9 112.069 H6 B2 H10 112.069
H7 B1 H8 92.754 H7 B3 H10 138.533
H7 B3 H11 95.196 H7 B3 H12 104.644
H8 B4 H9 138.533 H8 B4 H13 95.196
H8 B4 H14 104.644 H9 B2 H10 92.754
H9 B4 H13 95.196 H9 B4 H14 104.644
H10 B3 H11 95.196 H10 B3 H12 104.644
H11 B3 H12 119.605 H13 B4 H14 119.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability