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All results from a given calculation for B3N3H6 (borazine)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-241.888226
Energy at 298.15K-241.897618
Nuclear repulsion energy197.667200
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 MP3/6-31G*
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' 3673 3448 0.00      
2 A1' 2693 2528 0.00      
3 A1' 968 909 0.00      
4 A1' 881 827 0.00      
5 A2' 1343 1261 0.00      
6 A2' 1265 1187 0.00      
7 A2' 1074 1008 0.00      
8 A2" 946 888 279.65      
9 A2" 751 705 72.21      
10 A2" 392 368 36.61      
11 E' 3675 3449 48.47      
11 E' 3675 3449 48.47      
12 E' 2684 2519 285.05      
12 E' 2684 2519 285.05      
13 E' 1536 1441 576.78      
13 E' 1536 1441 576.78      
14 E' 1434 1346 8.99      
14 E' 1434 1346 8.99      
15 E' 1102 1035 0.00      
15 E' 1102 1035 0.00      
16 E' 966 907 0.02      
16 E' 966 907 0.02      
17 E' 530 497 0.40      
17 E' 530 497 0.40      
18 E" 934 877 0.00      
18 E" 934 877 0.00      
19 E" 725 680 0.00      
19 E" 725 680 0.00      
20 E" 283 266 0.00      
20 E" 283 266 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 20860.6 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 19579.8 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 MP3/6-31G*
ABC
0.17563 0.17563 0.08781

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 1.411 0.000
N2 1.222 -0.705 0.000
N3 -1.222 -0.705 0.000
B4 0.000 -1.450 0.000
B5 -1.256 0.725 0.000
B6 1.256 0.725 0.000
H7 0.000 2.421 0.000
H8 2.097 -1.211 0.000
H9 -2.097 -1.211 0.000
H10 0.000 -2.649 0.000
H11 -2.294 1.324 0.000
H12 2.294 1.324 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 B4 B5 B6 H7 H8 H9 H10 H11 H12
N12.44312.44312.86071.43081.43081.01053.35643.35644.05912.29542.2954
N22.44312.44311.43082.86071.43083.35641.01053.35642.29544.05912.2954
N32.44312.44311.43081.43082.86073.35643.35641.01052.29542.29544.0591
B42.86071.43081.43082.51182.51183.87122.11032.11031.19843.59993.5999
B51.43082.86071.43082.51182.51182.11033.87122.11033.59991.19843.5999
B61.43081.43082.86072.51182.51182.11032.11033.87123.59993.59991.1984
H71.01053.35643.35643.87122.11032.11034.19334.19335.06962.54252.5425
H83.35641.01053.35642.11033.87122.11034.19334.19332.54255.06962.5425
H93.35643.35641.01052.11032.11033.87124.19334.19332.54252.54255.0696
H104.05912.29542.29541.19843.59993.59995.06962.54252.54254.58754.5875
H112.29544.05912.29543.59991.19843.59992.54255.06962.54254.58754.5875
H122.29542.29544.05913.59993.59991.19842.54252.54255.06964.58754.5875

picture of borazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 B5 N3 117.246 N1 B5 H11 121.377
N1 B6 N2 117.246 N1 B6 H12 121.377
N2 B4 N3 117.246 N2 B4 H10 121.377
N2 B6 H12 121.377 N3 B4 H10 121.377
N3 B5 H11 121.377 B4 N2 B6 122.754
B4 N2 H8 118.623 B4 N3 B5 122.754
B4 N3 H9 118.623 B5 N1 B6 122.754
B5 N1 H7 118.623 B5 N3 H9 118.623
B6 N1 H7 118.623 B6 N2 H8 118.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability