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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD/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 CCSD/6-31G**
 hartrees
Energy at 0K-81.791339
Energy at 298.15K-81.795622
HF Energy-81.498915
Nuclear repulsion energy32.250184
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 CCSD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3686 3437 27.45      
2 A1 2664 2484 94.51      
3 A1 1701 1586 78.47      
4 A1 1404 1309 59.92      
5 A1 1194 1113 0.25      
6 A2 879 820 0.00      
7 B1 1042 972 42.44      
8 B1 614 573 230.59      
9 B2 3793 3538 21.55      
10 B2 2745 2560 169.67      
11 B2 1167 1088 41.68      
12 B2 758 707 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 10822.6 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 10093.1 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 CCSD/6-31G**
ABC
4.66855 0.91577 0.76560

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.780
N2 0.000 0.000 0.613
H3 0.000 1.040 -1.359
H4 0.000 -1.040 -1.359
H5 0.000 0.843 1.162
H6 0.000 -0.843 1.162

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39351.19011.19012.11732.1173
N21.39352.22962.22961.00561.0056
H31.19012.22962.08002.52883.1464
H41.19012.22962.08003.14642.5288
H52.11731.00562.52883.14641.6851
H62.11731.00563.14642.52881.6851

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.084 B1 N2 H6 123.084
N2 B1 H3 119.093 N2 B1 H4 119.093
H3 B1 H4 121.814 H5 N2 H6 113.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability