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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-81.766852
Energy at 298.15K-81.771149
HF Energy-81.507309
Nuclear repulsion energy32.310066
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 CID/6-311G*
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 3702 3440 23.48      
2 A1 2598 2414 101.36      
3 A1 1748 1624 88.12      
4 A1 1397 1298 65.24      
5 A1 1179 1095 0.47      
6 A2 892 828 0.00      
7 B1 1043 969 32.95      
8 B1 619 575 257.08      
9 B2 3800 3531 22.12      
10 B2 2675 2485 176.57      
11 B2 1180 1096 44.88      
12 B2 771 716 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 10801.9 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 10036.1 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 CID/6-311G*
ABC
4.64493 0.92176 0.76913

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.776
N2 0.000 0.000 0.612
H3 0.000 1.046 -1.359
H4 0.000 -1.046 -1.359
H5 0.000 0.840 1.158
H6 0.000 -0.840 1.158

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38751.19781.19782.10862.1086
N21.38752.23152.23151.00241.0024
H31.19782.23152.09212.52583.1458
H41.19782.23152.09213.14582.5258
H52.10861.00242.52583.14581.6809
H62.10861.00243.14582.52581.6809

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.026 B1 N2 H6 123.026
N2 B1 H3 119.159 N2 B1 H4 119.159
H3 B1 H4 121.682 H5 N2 H6 113.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability