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All results from a given calculation for B3N3H6 (borazine)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-241.925298
Energy at 298.15K-241.934569
Nuclear repulsion energy197.395642
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 MP2/6-31+G**
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' 3705 3485 0.00      
2 A1' 2720 2559 0.00      
3 A1' 948 892 0.00      
4 A1' 861 810 0.00      
5 A2' 1335 1256 0.00      
6 A2' 1263 1188 0.00      
7 A2' 1067 1003 0.00      
8 A2" 907 853 212.37      
9 A2" 733 689 76.58      
10 A2" 368 346 41.65      
11 E' 3708 3488 58.54      
11 E' 3708 3488 58.54      
12 E' 2711 2550 305.38      
12 E' 2711 2550 305.38      
13 E' 1509 1419 585.98      
13 E' 1509 1419 585.98      
14 E' 1415 1331 20.45      
14 E' 1415 1331 20.45      
15 E' 1097 1032 0.01      
15 E' 1097 1032 0.01      
16 E' 956 899 0.04      
16 E' 956 899 0.04      
17 E' 520 489 0.24      
17 E' 520 489 0.24      
18 E" 916 861 0.00      
18 E" 916 861 0.00      
19 E" 696 654 0.00      
19 E" 696 654 0.00      
20 E" 266 250 0.00      
20 E" 266 250 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 20744.5 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 19512.3 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 MP2/6-31+G**
ABC
0.17502 0.17502 0.08751

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 1.412 0.000
N2 1.223 -0.706 0.000
N3 -1.223 -0.706 0.000
B4 0.000 -1.456 0.000
B5 -1.261 0.728 0.000
B6 1.261 0.728 0.000
H7 0.000 2.421 0.000
H8 2.096 -1.210 0.000
H9 -2.096 -1.210 0.000
H10 0.000 -2.646 0.000
H11 -2.291 1.323 0.000
H12 2.291 1.323 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 B4 B5 B6 H7 H8 H9 H10 H11 H12
N12.44512.44512.86791.43451.43451.00903.35713.35714.05742.29302.2930
N22.44512.44511.43452.86791.43453.35711.00903.35712.29304.05742.2930
N32.44512.44511.43451.43452.86793.35713.35711.00902.29302.29304.0574
B42.86791.43451.43452.52222.52223.87692.11082.11081.18963.60183.6018
B51.43452.86791.43452.52222.52222.11083.87692.11083.60181.18963.6018
B61.43451.43452.86792.52222.52222.11082.11083.87693.60183.60181.1896
H71.00903.35713.35713.87692.11082.11084.19284.19285.06652.54072.5407
H83.35711.00903.35712.11083.87692.11084.19284.19282.54075.06652.5407
H93.35713.35711.00902.11082.11083.87694.19284.19282.54072.54075.0665
H104.05742.29302.29301.18963.60183.60185.06652.54072.54074.58264.5826
H112.29304.05742.29303.60181.18963.60182.54075.06652.54074.58264.5826
H122.29302.29304.05743.60183.60181.18962.54072.54075.06654.58264.5826

picture of borazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 B5 N3 116.922 N1 B5 H11 121.539
N1 B6 N2 116.922 N1 B6 H12 121.539
N2 B4 N3 116.922 N2 B4 H10 121.539
N2 B6 H12 121.539 N3 B4 H10 121.539
N3 B5 H11 121.539 B4 N2 B6 123.078
B4 N2 H8 118.461 B4 N3 B5 123.078
B4 N3 H9 118.461 B5 N1 B6 123.078
B5 N1 H7 118.461 B5 N3 H9 118.461
B6 N1 H7 118.461 B6 N2 H8 118.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability