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All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-380.706681
Energy at 298.15K-380.711898
HF Energy-379.571033
Nuclear repulsion energy191.051964
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 MP4/cc-pVTZ
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 3473 3366 0.00      
2 A1 1339 1298 0.00      
3 A1 898 870 0.00      
4 A1 681 660 0.00      
5 A1 454 440 0.00      
6 A2 155 150 0.00      
7 E 3600 3489 0.00      
7 E 3600 3489 0.00      
8 E 1664 1613 0.00      
8 E 1663 1612 0.00      
9 E 1275 1235 0.00      
9 E 1275 1235 0.00      
10 E 810 785 0.00      
10 E 810 785 0.00      
11 E 451 437 0.00      
11 E 451 437 0.00      
12 E 279 271 0.00      
12 E 278 270 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11577.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 11220.7 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 MP4/cc-pVTZ
ABC
0.16288 0.15507 0.15507

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.468
B2 0.000 0.000 -0.214
F3 0.000 1.330 -0.544
F4 1.151 -0.665 -0.544
F5 -1.151 -0.665 -0.544
H6 0.000 -0.952 1.823
H7 0.824 0.476 1.823
H8 -0.824 0.476 1.823

Atom - Atom Distances (Å)
  N1 B2 F3 F4 F5 H6 H7 H8
N11.68222.41152.41152.41151.01541.01541.0154
B21.68221.36991.36991.36992.24802.24802.2480
F32.41151.36992.30302.30303.28682.64722.6472
F42.41151.36992.30302.30302.64722.64723.2868
F52.41151.36992.30302.30302.64723.28682.6472
H61.01542.24803.28682.64722.64721.64811.6481
H71.01542.24802.64722.64723.28681.64811.6481
H81.01542.24802.64723.28682.64721.64811.6481

picture of Amminetrifluoroboron state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 B2 F3 103.924 N1 B2 F4 103.924
N1 B2 F5 103.924 B2 N1 H6 110.434
B2 N1 H7 110.434 B2 N1 H8 110.434
F3 B2 F4 114.402 F3 B2 F5 114.402
F4 B2 F5 114.402 H6 N1 H7 108.491
H6 N1 H8 108.491 H7 N1 H8 108.491
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability