National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIII Vibrations
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XVEntropy data
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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: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-169.007669
Energy at 298.15K 
HF Energy-169.007669
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3719 3676 109.97
2 A' 3158 3121 1.65
3 A' 3013 2978 6.11
4 A' 1691 1671 12.45
5 A' 1380 1365 27.27
6 A' 1300 1285 77.05
7 A' 1138 1125 22.21
8 A' 965 954 124.15
9 A' 527 521 7.03
10 A" 916 906 33.50
11 A" 783 774 14.44
12 A" 468 463 122.61

Unscaled Zero Point Vibrational Energy (zpe) 9528.5 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 9418.9 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
2.37262 0.40122 0.34318

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.133 -0.041 0.000
N2 0.000 0.523 0.000
O3 -1.028 -0.384 0.000
H4 1.245 -1.134 0.000
H5 2.004 0.615 0.000
H6 -1.820 0.180 0.000

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.26532.18781.09841.09052.9612
N21.26531.37102.07242.00591.8523
O32.18781.37102.39363.19230.9727
H41.09842.07242.39361.90623.3351
H51.09052.00593.19231.90623.8488
H62.96121.85230.97273.33513.8488

picture of formaldoxime
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 112.111 N2 C1 H4 122.344
N2 C1 H5 116.552 N2 O3 H6 103.112
H4 C1 H5 121.104
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 -0.181      
2 N -0.044      
3 O -0.202      
4 H 0.080      
5 H 0.123      
6 H 0.222      

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

  x y z Total
  -0.081 -0.119 0.000 0.144
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -11.866 -1.362 0.000
y -1.362 -19.322 0.000
z 0.000 0.000 -19.149
Traceless
 xyz
x 7.369 -1.362 0.000
y -1.362 -3.814 0.000
z 0.000 0.000 -3.555
Polar
3z2-r2-7.111
x2-y27.455
xy-1.362
xz0.000
yz0.000

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

  x y z
x 5.728 -0.159 0.000
y -0.159 3.471 0.000
z 0.000 0.000 2.293

<r2> (averge value of r2) Å2

<r2> 40.313
(<r2>)1/2 6.349