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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B2PLYP=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-80.848477
Energy at 298.15K-80.852753
HF Energy-80.815598
Nuclear repulsion energy32.254337
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/STO-3G
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 3749 3749 30.37 61.60 0.12 0.22
2 A1 3023 3023 10.30 24.56 0.15 0.26
3 A1 1828 1828 37.83 12.04 0.74 0.85
4 A1 1543 1543 46.53 5.78 0.06 0.12
5 A1 1306 1306 0.55 16.67 0.58 0.73
6 A2 988 988 0.00 0.45 0.75 0.86
7 B1 1116 1116 70.52 0.25 0.75 0.86
8 B1 687 687 180.88 0.31 0.75 0.86
9 B2 3929 3929 3.90 36.96 0.75 0.86
10 B2 3169 3169 20.75 20.63 0.75 0.86
11 B2 1265 1265 32.86 3.50 0.75 0.86
12 B2 824 824 0.37 0.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11713.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11713.4 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/STO-3G
ABC
4.68443 0.92723 0.77402

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

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 0.602
H3 0.000 1.022 -1.344
H4 0.000 -1.022 -1.344
H5 0.000 0.860 1.182
H6 0.000 -0.860 1.182

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.37931.16891.16892.14062.1406
N21.37932.19822.19821.03811.0381
H31.16892.19822.04452.53203.1511
H41.16892.19822.04453.15112.5320
H52.14061.03812.53203.15111.7209
H62.14061.03813.15112.53201.7209

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 124.016 B1 N2 H6 124.016
N2 B1 H3 119.007 N2 B1 H4 119.007
H3 B1 H4 121.987 H5 N2 H6 111.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability