National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: mPW1PW91/STO-3G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/STO-3G
 hartrees
Energy at 0K-167.541527
Energy at 298.15K 
HF Energy-167.541527
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 mPW1PW91/STO-3G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3776 3319 8.56
2 A' 3572 3139 2.77
3 A' 3390 2980 21.83
4 A' 1756 1544 3.56
5 A' 1561 1372 15.88
6 A' 1470 1292 45.29
7 A' 1261 1109 12.35
8 A' 1064 935 32.41
9 A' 513 451 3.44
10 A" 953 838 34.44
11 A" 816 717 1.47
12 A" 479 421 71.87

Unscaled Zero Point Vibrational Energy (zpe) 10305.4 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 9057.4 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 mPW1PW91/STO-3G
ABC
2.07726 0.38022 0.32140

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.163 -0.055 0.000
N2 0.000 0.568 0.000
O3 -1.057 -0.412 0.000
H4 1.282 -1.148 0.000
H5 2.060 0.575 0.000
H6 -1.862 0.223 0.000

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.31892.24851.09981.09603.0372
N21.31891.44132.14172.06011.8933
O32.24851.44132.45213.26961.0250
H41.09982.14172.45211.89033.4296
H51.09602.06013.26961.89033.9375
H63.03721.89331.02503.42963.9375

picture of formaldoxime
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.019 N2 C1 H4 124.375
N2 C1 H5 116.797 N2 O3 H6 98.887
H4 C1 H5 118.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 C -0.096      
2 N -0.129      
3 O -0.171      
4 H 0.091      
5 H 0.097      
6 H 0.208      

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

  x y z Total
  -0.246 -0.225 0.000 0.333
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -11.885 -1.124 0.000
y -1.124 -17.376 0.000
z 0.000 0.000 -16.720
Traceless
 xyz
x 5.163 -1.124 0.000
y -1.124 -3.073 0.000
z 0.000 0.000 -2.090
Polar
3z2-r2-4.179
x2-y25.491
xy-1.124
xz0.000
yz0.000

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

  x y z
x 3.875 -0.174 0.000
y -0.174 1.462 0.000
z 0.000 0.000 0.451

<r2> (averge value of r2) Å2

<r2> 41.309
(<r2>)1/2 6.427