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
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

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

using model chemistry: MP4/3-21G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-168.213194
Energy at 298.15K 
HF Energy-167.842247
Nuclear repulsion energy70.501014
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 MP4/3-21G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A 3214 3117  
2 A 3168 3072  
3 A 3103 3009  
4 A 1591 1543  
5 A 1359 1318  
6 A 1201 1165  
7 A 1167 1132  
8 A 1052 1020  
9 A 1032 1001  
10 A 942 913  
11 A 734 712  
12 A 656 636  

Unscaled Zero Point Vibrational Energy (zpe) 9608.9 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 9318.7 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 MP4/3-21G
ABC
0.80073 0.70955 0.42655

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.656 -0.471 0.019
N2 -0.850 -0.370 -0.157
O3 0.127 0.930 0.011
H4 1.061 -0.822 0.969
H5 1.184 -0.788 -0.877
H6 -1.255 -0.409 0.807

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.51981.49771.09051.08682.0680
N21.51981.63492.26382.19751.0466
O31.49771.63492.20422.20362.0821
H41.09052.26382.20421.85002.3580
H51.08682.19752.20361.85002.9877
H62.06801.04662.08212.35802.9877

picture of 1,2-oxaziridine
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 56.544 C1 N2 H6 105.903
C1 O3 N2 57.848 N2 C1 O3 65.609
N2 C1 H4 119.365 N2 C1 H5 113.896
O3 C1 H4 115.889 O3 C1 H5 116.091
O3 N2 H6 99.536 H4 C1 H5 116.351
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability