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Release 18October 2016
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: B3PW91/TZVP

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 B3PW91/TZVP
 hartrees
Energy at 0K-168.569294
Energy at 298.15K 
HF Energy-168.569294
Nuclear repulsion energy60.735071
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 Σ 3518 3518 272.44
2 Σ 2357 2357 412.03
3 Σ 1318 1318 134.42
4 Π 561 561 1.79
4 Π 561 561 1.79
5 Π 249 249 93.66
5 Π 249 249 93.66

Unscaled Zero Point Vibrational Energy (zpe) 4406.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4406.5 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
B
0.38649

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.176
N2 0.000 0.000 -0.018
C3 0.000 0.000 -1.175
H4 0.000 0.000 -2.236

Atom - Atom Distances (Å)

  O1 N2 C3 H4
O11.19452.35093.4124
N21.19451.15642.2179
C32.35091.15641.0615
H43.41242.21791.0615

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 B3PW91/TZVP Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 O -0.264      
2 N 0.259      
3 C -0.197      
4 H 0.202      

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 -3.189 3.189
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -16.716 0.000 0.000
y 0.000 -16.716 0.000
z 0.000 0.000 -14.175
Traceless
 xyz
x -1.271 0.000 0.000
y 0.000 -1.271 0.000
z 0.000 0.000 2.541
Polar
3z2-r25.083
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 1.598 0.000 0.000
y 0.000 1.598 0.000
z 0.000 0.000 6.092

<r2> (averge value of r2) Å2

<r2> 34.261
(<r2>)1/2 5.853

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-168.569294
Energy at 298.15K 
HF Energy-168.569294
Nuclear repulsion energy60.734764
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' 3518 3518 272.42
2 A' 2357 2357 412.03
3 A' 1318 1318 134.42
4 A' 561 561 1.78
5 A' 248 248 93.67
6 A" 561 561 3.12

Unscaled Zero Point Vibrational Energy (zpe) 4281.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4281.9 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 B3PW91/TZVP
B
0.38648

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)
O1 -0.004 -1.176 0.000
N2 0.000 0.018 0.000
C3 0.004 1.175 0.000
H4 0.007 2.236 0.000

Atom - Atom Distances (Å)

  O1 N2 C3 H4
O11.19452.35093.4124
N21.19451.15642.2179
C32.35091.15641.0615
H43.41242.21791.0615

picture of fulminic acid
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 C3 179.985 N2 C3 H4 179.939
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 O -0.264      
2 N 0.259      
3 C -0.197      
4 H 0.202      

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

  x y z Total
  0.009 3.189 0.000 3.189
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -16.716 0.005 0.000
y 0.005 -14.175 0.000
z 0.000 0.000 -16.716
Traceless
 xyz
x -1.271 0.005 0.000
y 0.005 2.541 0.000
z 0.000 0.000 -1.271
Polar
3z2-r2-2.541
x2-y2-2.541
xy0.005
xz0.000
yz0.000

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

  x y z
x 1.598 0.015 0.000
y 0.015 6.092 0.000
z 0.000 0.000 1.598

<r2> (averge value of r2) Å2

<r2> 34.262
(<r2>)1/2 5.853