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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ
 hartrees
Energy at 0K-82.008869
Energy at 298.15K 
HF Energy-81.890299
Nuclear repulsion energy32.318051
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 B2PLYP=FULLultrafine/daug-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 3615 3615 24.07 129.28 0.07 0.13
2 A1 2603 2603 97.51 147.81 0.07 0.13
3 A1 1659 1659 74.04 3.34 0.54 0.70
4 A1 1366 1366 67.12 15.28 0.03 0.07
5 A1 1165 1165 0.93 14.77 0.22 0.35
6 A2 859 859 0.00 0.68 0.75 0.86
7 B1 1026 1026 26.72 0.15 0.75 0.86
8 B1 629 629 175.54 0.24 0.75 0.86
9 B2 3705 3705 29.58 48.10 0.75 0.86
10 B2 2681 2681 165.11 43.69 0.75 0.86
11 B2 1143 1143 34.19 0.22 0.75 0.86
12 B2 746 746 0.37 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10598.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10598.3 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 B2PLYP=FULLultrafine/daug-cc-pVTZ
ABC
4.67698 0.92063 0.76921

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.779
N2 0.000 0.000 0.611
H3 0.000 1.041 -1.354
H4 0.000 -1.041 -1.354
H5 0.000 0.840 1.161
H6 0.000 -0.840 1.161

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38981.18881.18882.11392.1139
N21.38982.22332.22331.00401.0040
H31.18882.22332.08112.52283.1401
H41.18882.22332.08113.14012.5228
H52.11391.00402.52283.14011.6798
H62.11391.00403.14012.52281.6798

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.219 B1 N2 H6 123.219
N2 B1 H3 118.921 N2 B1 H4 118.921
H3 B1 H4 122.158 H5 N2 H6 113.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability