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All results from a given calculation for B3N3H6 (borazine)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-241.908975
Energy at 298.15K-241.918359
Nuclear repulsion energy196.868206
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/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' 3670 3496 0.00      
2 A1' 2670 2543 0.00      
3 A1' 946 902 0.00      
4 A1' 857 817 0.00      
5 A2' 1314 1252 0.00      
6 A2' 1246 1187 0.00      
7 A2' 1046 996 0.00      
8 A2" 928 884 184.34      
9 A2" 740 705 57.77      
10 A2" 395 377 23.67      
11 E' 3674 3499 63.14      
11 E' 3674 3499 63.14      
12 E' 2661 2534 303.61      
12 E' 2661 2534 303.61      
13 E' 1499 1428 500.78      
13 E' 1499 1428 500.78      
14 E' 1400 1333 6.32      
14 E' 1400 1333 6.32      
15 E' 1084 1033 0.00      
15 E' 1084 1033 0.00      
16 E' 946 901 0.12      
16 E' 946 901 0.12      
17 E' 521 497 0.57      
17 E' 521 497 0.57      
18 E" 932 888 0.00      
18 E" 932 888 0.00      
19 E" 710 676 0.00      
19 E" 710 676 0.00      
20 E" 285 272 0.00      
20 E" 285 272 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 20617.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 19638.2 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/cc-pVDZ
ABC
0.17423 0.17423 0.08712

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 1.415 0.000
N2 1.225 -0.707 0.000
N3 -1.225 -0.707 0.000
B4 0.000 -1.457 0.000
B5 -1.262 0.729 0.000
B6 1.262 0.729 0.000
H7 0.000 2.429 0.000
H8 2.104 -1.214 0.000
H9 -2.104 -1.214 0.000
H10 0.000 -2.664 0.000
H11 -2.307 1.332 0.000
H12 2.307 1.332 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 B4 B5 B6 H7 H8 H9 H10 H11 H12
N12.45012.45012.87201.43651.43651.01443.36703.36704.07862.30862.3086
N22.45012.45011.43652.87201.43653.36701.01443.36702.30864.07862.3086
N32.45012.45011.43651.43652.87203.36703.36701.01442.30862.30864.0786
B42.87201.43651.43652.52432.52433.88632.11752.11751.20663.61993.6199
B51.43652.87201.43652.52432.52432.11753.88632.11753.61991.20663.6199
B61.43651.43652.87202.52432.52432.11752.11753.88633.61993.61991.2066
H71.01443.36703.36703.88632.11752.11754.20714.20715.09302.55462.5546
H83.36701.01443.36702.11753.88632.11754.20714.20712.55465.09302.5546
H93.36703.36701.01442.11752.11753.88634.20714.20712.55462.55465.0930
H104.07862.30862.30861.20663.61993.61995.09302.55462.55464.61424.6142
H112.30864.07862.30863.61991.20663.61992.55465.09302.55464.61424.6142
H122.30862.30864.07863.61993.61991.20662.55462.55465.09304.61424.6142

picture of borazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 B5 N3 117.041 N1 B5 H11 121.480
N1 B6 N2 117.041 N1 B6 H12 121.480
N2 B4 N3 117.041 N2 B4 H10 121.480
N2 B6 H12 121.480 N3 B4 H10 121.480
N3 B5 H11 121.480 B4 N2 B6 122.959
B4 N2 H8 118.520 B4 N3 B5 122.959
B4 N3 H9 118.520 B5 N1 B6 122.959
B5 N1 H7 118.520 B5 N3 H9 118.520
B6 N1 H7 118.520 B6 N2 H8 118.520
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability