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All results from a given calculation for B3N3H6 (borazine)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-240.269522
Energy at 298.15K-240.279179
Nuclear repulsion energy195.686305
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 CID/3-21G*
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' 3631 3379 0.00      
2 A1' 2703 2516 0.00      
3 A1' 983 915 0.00      
4 A1' 878 817 0.00      
5 A2' 1410 1312 0.00      
6 A2' 1239 1153 0.00      
7 A2' 1079 1004 0.00      
8 A2" 1018 947 441.91      
9 A2" 762 709 56.30      
10 A2" 469 436 24.01      
11 E' 3631 3378 41.74      
11 E' 3631 3378 41.74      
12 E' 2691 2504 298.90      
12 E' 2691 2504 298.90      
13 E' 1542 1434 491.93      
13 E' 1542 1434 491.93      
14 E' 1460 1358 117.21      
14 E' 1460 1358 117.21      
15 E' 1120 1042 0.34      
15 E' 1120 1042 0.34      
16 E' 965 898 1.70      
16 E' 965 898 1.70      
17 E' 541 504 0.30      
17 E' 541 504 0.30      
18 E" 967 900 0.00      
18 E" 967 900 0.00      
19 E" 800 745 0.00      
19 E" 800 745 0.00      
20 E" 306 285 0.00      
20 E" 306 285 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 21107.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 19640.7 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 CID/3-21G*
ABC
0.17188 0.17188 0.08594

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 1.427 0.000
N2 1.236 -0.714 0.000
N3 -1.236 -0.714 0.000
B4 0.000 -1.467 0.000
B5 -1.271 0.734 0.000
B6 1.271 0.734 0.000
H7 0.000 2.439 0.000
H8 2.113 -1.220 0.000
H9 -2.113 -1.220 0.000
H10 0.000 -2.665 0.000
H11 -2.308 1.332 0.000
H12 2.308 1.332 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 B4 B5 B6 H7 H8 H9 H10 H11 H12
N12.47232.47232.89471.44781.44781.01203.38673.38674.09212.30972.3097
N22.47232.47231.44782.89471.44783.38671.01203.38672.30974.09212.3097
N32.47232.47231.44781.44782.89473.38673.38671.01202.30972.30974.0921
B42.89471.44781.44782.54152.54153.90672.12702.12701.19743.62823.6282
B51.44782.89471.44782.54152.54152.12703.90672.12703.62821.19743.6282
B61.44781.44782.89472.54152.54152.12702.12703.90673.62823.62821.1974
H71.01203.38673.38673.90672.12702.12704.22514.22515.10412.55952.5595
H83.38671.01203.38672.12703.90672.12704.22514.22512.55955.10412.5595
H93.38673.38671.01202.12702.12703.90674.22514.22512.55952.55955.1041
H104.09212.30972.30971.19743.62823.62825.10412.55952.55954.61554.6155
H112.30974.09212.30973.62821.19743.62822.55955.10412.55954.61554.6155
H122.30972.30974.09213.62823.62821.19742.55952.55955.10414.61554.6155

picture of borazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 B5 N3 117.263 N1 B5 H11 121.368
N1 B6 N2 117.263 N1 B6 H12 121.368
N2 B4 N3 117.263 N2 B4 H10 121.368
N2 B6 H12 121.368 N3 B4 H10 121.368
N3 B5 H11 121.368 B4 N2 B6 122.737
B4 N2 H8 118.632 B4 N3 B5 122.737
B4 N3 H9 118.632 B5 N1 B6 122.737
B5 N1 H7 118.632 B5 N3 H9 118.632
B6 N1 H7 118.632 B6 N2 H8 118.632
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability