National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for CNOH3 (1,2-oxaziridine)

using model chemistry: mPW1PW91/STO-3G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at mPW1PW91/STO-3G
 hartrees
Energy at 0K-167.537099
Energy at 298.15K 
HF Energy-167.537099
Nuclear repulsion energy72.528070
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 mPW1PW91/STO-3G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A 3506 3082 1.92
2 A 3392 2981 29.04
3 A 3347 2942 2.78
4 A 1646 1446 1.02
5 A 1455 1279 19.05
6 A 1380 1213 2.56
7 A 1308 1150 13.86
8 A 1214 1067 4.60
9 A 1100 967 5.23
10 A 1042 916 0.25
11 A 994 874 5.89
12 A 968 851 7.59

Unscaled Zero Point Vibrational Energy (zpe) 10676.1 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 9383.3 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 mPW1PW91/STO-3G
ABC
0.83214 0.76905 0.45970

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.777 -0.229 0.012
N2 -0.687 -0.549 -0.174
O3 -0.192 0.856 0.030
H4 1.273 -0.482 0.967
H5 1.414 -0.329 -0.884
H6 -1.001 -0.822 0.829

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.51011.45491.10551.10422.0443
N21.51011.50352.26942.22921.0858
O31.45491.50352.19472.19552.0269
H41.10552.26942.19471.86242.3036
H51.10422.22922.19551.86243.0017
H62.04431.08582.02692.30363.0017

picture of 1,2-oxaziridine
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 57.733 C1 N2 H6 102.671
C1 O3 N2 61.363 N2 C1 O3 60.904
N2 C1 H4 119.569 N2 C1 H5 116.143
O3 C1 H4 117.349 O3 C1 H5 117.510
O3 N2 H6 101.817 H4 C1 H5 114.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 C -0.039      
2 N -0.197      
3 O -0.121      
4 H 0.092      
5 H 0.102      
6 H 0.162      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  1.211 -0.787 1.435 2.036
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -15.636 -0.225 -1.472
y -0.225 -17.419 -1.225
z -1.472 -1.225 -15.708
Traceless
 xyz
x 0.927 -0.225 -1.472
y -0.225 -1.747 -1.225
z -1.472 -1.225 0.819
Polar
3z2-r21.639
x2-y21.783
xy-0.225
xz-1.472
yz-1.225

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 2.214 0.063 -0.230
y 0.063 1.446 -0.192
z -0.230 -0.192 1.362

<r2> (averge value of r2) Å2

<r2> 33.924
(<r2>)1/2 5.824