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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-81.956110
Energy at 298.15K 
HF Energy-81.864836
Nuclear repulsion energy32.197849
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=FULLultrafine/6-31+G**
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 3636 3636 24.47 112.22 0.09 0.17
2 A1 2634 2634 105.46 117.21 0.14 0.24
3 A1 1669 1669 84.99 4.23 0.39 0.56
4 A1 1367 1367 67.95 13.19 0.03 0.06
5 A1 1171 1171 1.26 15.01 0.40 0.57
6 A2 858 858 0.00 4.28 0.75 0.86
7 B1 1023 1023 30.04 0.93 0.75 0.86
8 B1 616 616 237.66 0.87 0.75 0.86
9 B2 3743 3743 31.52 50.60 0.75 0.86
10 B2 2714 2714 192.18 45.86 0.75 0.86
11 B2 1148 1148 47.10 1.19 0.75 0.86
12 B2 750 750 0.00 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10664.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10664.9 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=FULLultrafine/6-31+G**
ABC
4.64755 0.91332 0.76332

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.782
N2 0.000 0.000 0.614
H3 0.000 1.043 -1.358
H4 0.000 -1.043 -1.358
H5 0.000 0.843 1.165
H6 0.000 -0.843 1.165

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39591.19161.19162.12212.1221
N21.39592.23072.23071.00771.0077
H31.19162.23072.08642.53113.1505
H41.19162.23072.08643.15052.5311
H52.12211.00772.53113.15051.6868
H62.12211.00773.15052.53111.6868

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.179 B1 N2 H6 123.179
N2 B1 H3 118.903 N2 B1 H4 118.903
H3 B1 H4 122.195 H5 N2 H6 113.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability