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

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B3PW91/TZVP

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-169.811102
Energy at 298.15K 
HF Energy-169.811102
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 B3PW91/TZVP
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3840 3703 91.40
2 A' 3237 3122 3.55
3 A' 3107 2996 5.61
4 A' 1726 1664 6.45
5 A' 1453 1401 15.85
6 A' 1357 1308 89.33
7 A' 1185 1143 10.37
8 A' 940 906 131.15
9 A' 535 515 6.03
10 A" 983 948 39.44
11 A" 805 776 7.09
12 A" 452 436 146.68

Unscaled Zero Point Vibrational Energy (zpe) 9809.0 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 9458.8 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 B3PW91/TZVP
ABC
2.34947 0.39667 0.33937

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.137 -0.027 0.000
N2 0.000 0.529 0.000
O3 -1.033 -0.402 0.000
H4 1.269 -1.108 0.000
H5 1.995 0.633 0.000
H6 -1.821 0.151 0.000

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.26542.20161.08931.08332.9628
N21.26541.39052.07181.99801.8597
O32.20161.39052.40833.20020.9628
H41.08932.07182.40831.88673.3372
H51.08331.99803.20021.88673.8465
H62.96281.85970.96283.33723.8465

picture of formaldoxime
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 111.894 N2 C1 H4 123.084
N2 C1 H5 116.365 N2 O3 H6 102.906
H4 C1 H5 120.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 C -0.186      
2 N -0.064      
3 O -0.295      
4 H 0.115      
5 H 0.139      
6 H 0.291      

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

  x y z Total
  0.204 -0.079 0.000 0.219
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -11.697 -1.501 0.000
y -1.501 -19.452 0.000
z 0.000 0.000 -19.051
Traceless
 xyz
x 7.554 -1.501 0.000
y -1.501 -4.078 0.000
z 0.000 0.000 -3.476
Polar
3z2-r2-6.953
x2-y27.754
xy-1.501
xz0.000
yz0.000

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

  x y z
x 5.541 -0.169 0.000
y -0.169 3.248 0.000
z 0.000 0.000 2.211

<r2> (averge value of r2) Å2

<r2> 40.553
(<r2>)1/2 6.368