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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-81.787696
Energy at 298.15K-81.791952
HF Energy-81.504867
Nuclear repulsion energy32.033486
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 MP2=FULL/aug-cc-pVDZ
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 3614 3503 30.61 129.60 0.06 0.12
2 A1 2614 2533 101.49 142.51 0.07 0.14
3 A1 1643 1592 74.45 3.41 0.40 0.58
4 A1 1348 1307 70.54 17.70 0.03 0.06
5 A1 1152 1117 0.95 15.51 0.23 0.37
6 A2 856 829 0.00 0.86 0.75 0.86
7 B1 1014 983 23.27 0.16 0.75 0.86
8 B1 606 587 180.41 0.55 0.75 0.86
9 B2 3732 3617 33.32 43.50 0.75 0.86
10 B2 2699 2615 166.45 41.26 0.75 0.86
11 B2 1133 1098 35.24 0.47 0.75 0.86
12 B2 730 707 0.66 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10569.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 10244.1 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 MP2=FULL/aug-cc-pVDZ
ABC
4.56115 0.90625 0.75603

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.786
N2 0.000 0.000 0.616
H3 0.000 1.056 -1.362
H4 0.000 -1.056 -1.362
H5 0.000 0.848 1.168
H6 0.000 -0.848 1.168

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40211.20281.20282.13002.1300
N21.40212.24252.24251.01171.0117
H31.20282.24252.11142.53873.1664
H41.20282.24252.11143.16642.5387
H52.13001.01172.53873.16641.6960
H62.13001.01173.16642.53871.6960

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.054 B1 N2 H6 123.054
N2 B1 H3 118.628 N2 B1 H4 118.628
H3 B1 H4 122.744 H5 N2 H6 113.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability