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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-81.918809
Energy at 298.15K-81.923100
HF Energy-81.526732
Nuclear repulsion energy32.348421
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=FULL/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 3630 3495        
2 A1 2605 2508        
3 A1 1658 1597        
4 A1 1381 1329        
5 A1 1172 1128        
6 A2 878 845        
7 B1 1024 986        
8 B1 639 615        
9 B2 3725 3587        
10 B2 2689 2589        
11 B2 1147 1105        
12 B2 738 711        

Unscaled Zero Point Vibrational Energy (zpe) 10642.6 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 10247.8 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=FULL/cc-pVTZ
ABC
4.67532 0.92330 0.77103

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.778
N2 0.000 0.000 0.610
H3 0.000 1.041 -1.350
H4 0.000 -1.041 -1.350
H5 0.000 0.840 1.160
H6 0.000 -0.840 1.160

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38811.18801.18802.11192.1119
N21.38812.21982.21981.00361.0036
H31.18802.21982.08212.51833.1366
H41.18802.21982.08213.13662.5183
H52.11191.00362.51833.13661.6793
H62.11191.00363.13662.51831.6793

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.210 B1 N2 H6 123.210
N2 B1 H3 118.802 N2 B1 H4 118.802
H3 B1 H4 122.397 H5 N2 H6 113.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability