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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 HCNO (fulminic acid)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
1 2 no CS 1A'

Conformer 1 (C*V)

Jump to S1C2
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-167.768694
Energy at 298.15K 
HF Energy-167.768694
Nuclear repulsion energy60.734376
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 Σ 3432 3392 268.87
2 Σ 2340 2313 360.45
3 Σ 1337 1321 84.54
4 Π 569 562 0.82
4 Π 569 562 0.82
5 Π 48i 47i 82.48
5 Π 48i 47i 82.48

Unscaled Zero Point Vibrational Energy (zpe) 4075.0 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 4028.2 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
B
0.38633

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.174
N2 0.000 0.000 -0.013
C3 0.000 0.000 -1.176
H4 0.000 0.000 -2.245

Atom - Atom Distances (Å)

  O1 N2 C3 H4
O11.18712.35083.4198
N21.18711.16372.2326
C32.35081.16371.0690
H43.41982.23261.0690

picture of fulminic acid
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 C3 180.000 N2 C3 H4 180.000
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 O -0.213      
2 N 0.263      
3 C -0.214      
4 H 0.164      

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

  x y z Total
  0.000 0.000 -2.730 2.730
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -16.816 0.000 0.000
y 0.000 -16.816 0.000
z 0.000 0.000 -13.918
Traceless
 xyz
x -1.449 0.000 0.000
y 0.000 -1.449 0.000
z 0.000 0.000 2.898
Polar
3z2-r25.795
x2-y20.000
xy0.000
xz0.000
yz0.000

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

  x y z
x 1.927 0.000 0.000
y 0.000 1.927 0.000
z 0.000 0.000 5.970

<r2> (averge value of r2) Å2

<r2> 34.280
(<r2>)1/2 5.855

Conformer 2 (CS)

Jump to S1C1
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-167.768694
Energy at 298.15K 
HF Energy-167.768694
Nuclear repulsion energy60.734568
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' 3429 3389 267.70
2 A' 2339 2312 361.10
3 A' 1337 1322 84.01
4 A' 569 563 0.86
5 A' 57 56 83.86
6 A" 569 563 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4149.8 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 4102.1 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
5290.38204 0.38639 0.38636

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)
O1 -0.194 -1.158 0.000
N2 0.000 0.013 0.000
C3 0.204 1.159 0.000
H4 0.327 2.221 0.000

Atom - Atom Distances (Å)

  O1 N2 C3 H4
O11.18702.35083.4190
N21.18701.16392.2321
C32.35081.16391.0693
H43.41902.23211.0693

picture of fulminic acid
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 C3 179.301 N2 C3 H4 176.472
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 O -0.212      
2 N 0.263      
3 C -0.214      
4 H 0.164      

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

  x y z Total
  0.375 2.699 0.000 2.725
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -16.790 0.310 0.000
y 0.310 -13.952 0.000
z 0.000 0.000 -16.817
Traceless
 xyz
x -1.405 0.310 0.000
y 0.310 2.851 0.000
z 0.000 0.000 -1.446
Polar
3z2-r2-2.891
x2-y2-2.838
xy0.310
xz0.000
yz0.000

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

  x y z
x 2.048 0.684 0.000
y 0.684 5.853 0.000
z 0.000 0.000 1.928

<r2> (averge value of r2) Å2

<r2> 34.279
(<r2>)1/2 5.855