National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.D.1.a.

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

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-168.879314
Energy at 298.15K 
HF Energy-168.879314
Nuclear repulsion energy76.609284
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A 3709 3375 1.89
2 A 3329 3029 30.65
3 A 3239 2948 40.99
4 A 1680 1529 5.02
5 A 1475 1342 31.27
6 A 1431 1302 56.18
7 A 1389 1264 14.03
8 A 1359 1237 0.03
9 A 1204 1096 7.52
10 A 1065 969 19.97
11 A 1004 914 53.60
12 A 917 834 9.38

Unscaled Zero Point Vibrational Energy (zpe) 10899.2 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 9919.4 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 HF/cc-pVTZ
ABC
0.92531 0.86137 0.51291

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.698 -0.284 0.017
N2 -0.685 -0.469 -0.159
O3 -0.094 0.830 0.023
H4 1.155 -0.545 0.956
H5 1.312 -0.431 -0.853
H6 -1.106 -0.686 0.724

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.40601.36651.07711.07541.9785
N21.40601.43882.15282.11501.0019
O31.36651.43882.07882.08271.9529
H41.07712.15282.07881.81992.2769
H51.07542.11502.08271.81992.8983
H61.97851.00191.95292.27692.8983

picture of 1,2-oxaziridine
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 57.401 C1 N2 H6 109.353
C1 O3 N2 60.092 N2 C1 O3 62.507
N2 C1 H4 119.635 N2 C1 H5 116.298
O3 C1 H4 116.072 O3 C1 H5 116.553
O3 N2 H6 104.867 H4 C1 H5 115.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 C 0.094      
2 N -0.144      
3 O -0.291      
4 H 0.088      
5 H 0.097      
6 H 0.155      

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

  x y z Total
  1.374 -1.732 1.498 2.671
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -16.023 -0.110 -1.988
y -0.110 -19.086 -1.266
z -1.988 -1.266 -17.051
Traceless
 xyz
x 2.045 -0.110 -1.988
y -0.110 -2.548 -1.266
z -1.988 -1.266 0.503
Polar
3z2-r21.006
x2-y23.063
xy-0.110
xz-1.988
yz-1.266

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

  x y z
x 3.621 0.075 -0.066
y 0.075 3.025 -0.068
z -0.066 -0.068 2.745

<r2> (averge value of r2) Å2

<r2> 32.252
(<r2>)1/2 5.679