National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
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IXFeedback
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 CH2NOH (formaldoxime)

using model chemistry: MP4/3-21G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-168.251631
Energy at 298.15K 
HF Energy-167.890888
Nuclear repulsion energy 
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' 3446 3342  
2 A' 3222 3124  
3 A' 3115 3020  
4 A' 1584 1536  
5 A' 1459 1414  
6 A' 1296 1257  
7 A' 1176 1141  
8 A' 825 800  
9 A' 487 472  
10 A" 970 941  
11 A" 777 754  
12 A" 355 344  

Unscaled Zero Point Vibrational Energy (zpe) 9355.4 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 9072.8 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
2.00713 0.37048 0.31275

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.166 0.014 0.000
N2 0.000 0.594 0.000
O3 -1.056 -0.488 0.000
H4 1.295 -1.068 0.000
H5 2.040 0.660 0.000
H6 -1.881 0.074 0.000

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.30232.27801.08971.08733.0470
N21.30231.51202.10702.04121.9510
O32.27801.51202.42153.30240.9979
H41.08972.10702.42151.88243.3745
H51.08732.04123.30241.88243.9642
H63.04701.95100.99793.37453.9642

picture of formaldoxime
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 107.852 N2 C1 H4 123.246
N2 C1 H5 117.060 N2 O3 H6 100.008
H4 C1 H5 119.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability