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: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-168.977585
Energy at 298.15K 
HF Energy-168.977585
Nuclear repulsion energy75.277394
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A 3288 3251 2.09
2 A 3078 3043 18.75
3 A 2986 2952 28.16
4 A 1468 1451 1.62
5 A 1328 1313 22.12
6 A 1272 1258 37.66
7 A 1213 1199 14.67
8 A 1148 1134 2.81
9 A 1049 1037 9.92
10 A 940 929 24.01
11 A 915 905 18.37
12 A 797 788 7.25

Unscaled Zero Point Vibrational Energy (zpe) 9741.7 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 9629.6 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 LSDA/cc-pVTZ
ABC
0.89310 0.83149 0.49713

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.702 -0.295 0.017
N2 -0.704 -0.471 -0.165
O3 -0.082 0.847 0.024
H4 1.161 -0.572 0.975
H5 1.317 -0.463 -0.876
H6 -1.103 -0.681 0.766

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.42831.38521.09861.09691.9920
N21.42831.46972.18822.14281.0345
O31.38521.46972.11312.11751.9823
H41.09862.18822.11311.86072.2761
H51.09692.14282.11751.86072.9328
H61.99201.03451.98232.27612.9328

picture of 1,2-oxaziridine
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 57.089 C1 N2 H6 106.872
C1 O3 N2 59.951 N2 C1 O3 62.960
N2 C1 H4 119.418 N2 C1 H5 115.487
O3 C1 H4 116.105 O3 C1 H5 116.618
O3 N2 H6 103.295 H4 C1 H5 115.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 C -0.011      
2 N -0.131      
3 O -0.201      
4 H 0.087      
5 H 0.100      
6 H 0.156      

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

  x y z Total
  1.172 -1.480 1.433 2.371
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -16.517 -0.166 -1.944
y -0.166 -19.117 -1.168
z -1.944 -1.168 -17.267
Traceless
 xyz
x 1.675 -0.166 -1.944
y -0.166 -2.225 -1.168
z -1.944 -1.168 0.550
Polar
3z2-r21.100
x2-y22.601
xy-0.166
xz-1.944
yz-1.168

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

  x y z
x 3.961 -0.012 -0.100
y -0.012 3.219 -0.120
z -0.100 -0.120 3.172

<r2> (averge value of r2) Å2

<r2> 33.115
(<r2>)1/2 5.755