return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-81.948891
Energy at 298.15K-81.953157
HF Energy-81.858801
Nuclear repulsion energy32.266467
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=FULL/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 3646 3646 24.15 103.47 0.12 0.21
2 A1 2641 2641 91.71 91.00 0.12 0.21
3 A1 1673 1673 73.68 5.15 0.75 0.86
4 A1 1384 1384 51.83 7.00 0.05 0.09
5 A1 1181 1181 0.15 15.37 0.53 0.69
6 A2 873 873 0.00 0.57 0.75 0.86
7 B1 1030 1030 38.76 1.04 0.75 0.86
8 B1 604 604 220.80 0.00 0.75 0.86
9 B2 3752 3752 22.42 60.39 0.75 0.86
10 B2 2722 2722 168.24 35.70 0.75 0.86
11 B2 1151 1151 39.80 1.66 0.75 0.86
12 B2 749 749 0.01 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10703.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10703.0 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=FULL/6-31G**
ABC
4.65696 0.91846 0.76716

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

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 0.612
H3 0.000 1.042 -1.357
H4 0.000 -1.042 -1.357
H5 0.000 0.843 1.162
H6 0.000 -0.843 1.162

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39101.19161.19162.11632.1163
N21.39102.22772.22771.00651.0065
H31.19162.22772.08402.52713.1462
H41.19162.22772.08403.14622.5271
H52.11631.00652.52713.14621.6854
H62.11631.00653.14622.52711.6854

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.143 B1 N2 H6 123.143
N2 B1 H3 119.018 N2 B1 H4 119.018
H3 B1 H4 121.964 H5 N2 H6 113.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability