return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HCOOH (Formic acid)

using model chemistry: mPW1PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no CS 1A'

Conformer 1 (CS)

Jump to S1C2
Energy calculated at mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-189.725295
Energy at 298.15K-189.728032
HF Energy-189.725295
Nuclear repulsion energy70.525297
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 mPW1PW91/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3795 3623 55.46 63.80 0.27 0.42
2 A' 3073 2934 48.86 94.30 0.28 0.44
3 A' 1881 1795 315.89 6.55 0.18 0.30
4 A' 1419 1355 4.07 7.81 0.63 0.77
5 A' 1334 1274 15.91 1.28 0.23 0.37
6 A' 1158 1105 221.65 1.83 0.17 0.29
7 A' 635 606 48.85 3.44 0.50 0.67
8 A" 1074 1026 0.64 1.88 0.75 0.86
9 A" 704 672 134.56 1.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7536.0 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 7194.6 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 mPW1PW91/6-31G(2df,p)
ABC
2.61808 0.40604 0.35152

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 -1.026 -0.438 0.000
O3 1.155 0.110 0.000
H4 -0.384 1.448 0.000
H5 -0.644 -1.327 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33651.19511.09941.8596
O21.33652.24851.99250.9669
O31.19512.24852.03952.3016
H41.09941.99252.03952.7867
H51.85960.96692.30162.7867

picture of Formic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 106.564 O2 C1 O3 125.201
O2 C1 H4 109.385 O3 C1 H4 125.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.200      
2 O -0.356      
3 O -0.307      
4 H 0.139      
5 H 0.324      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.433 -0.390 0.000 1.485
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.118 -0.077 0.000
y -0.077 -12.500 0.000
z 0.000 0.000 -16.464
Traceless
 xyz
x -6.636 -0.077 0.000
y -0.077 6.291 0.000
z 0.000 0.000 0.345
Polar
3z2-r20.690
x2-y2-8.618
xy-0.077
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.170 0.072 0.000
y 0.072 2.980 0.000
z 0.000 0.000 1.672


<r2> (average value of r2) Å2
<r2> 36.615
(<r2>)1/2 6.051

Conformer 2 (CS)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-189.718143
Energy at 298.15K 
HF Energy-189.718143
Nuclear repulsion energy70.300962
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 mPW1PW91/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3863 3688 58.67      
2 A' 2981 2846 84.02      
3 A' 1925 1838 268.32      
4 A' 1441 1375 1.35      
5 A' 1300 1241 317.17      
6 A' 1151 1099 21.29      
7 A' 669 638 8.36      
8 A" 1058 1010 0.60      
9 A" 541 516 83.68      

Unscaled Zero Point Vibrational Energy (zpe) 7463.4 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 7125.3 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 mPW1PW91/6-31G(2df,p)
ABC
2.93548 0.39326 0.34680

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.381 0.000
O2 -0.893 -0.621 0.000
O3 1.174 0.195 0.000
H4 -0.468 1.384 0.000
H5 -1.783 -0.259 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34201.18891.10661.8947
O21.34202.22222.04920.9614
O31.18892.22222.02742.9922
H41.10662.04922.02742.1043
H51.89470.96142.99222.1043

picture of Formic acid state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 109.577 O2 C1 O3 122.700
O2 C1 H4 113.276 O3 C1 H4 124.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.194      
2 O -0.356      
3 O -0.271      
4 H 0.106      
5 H 0.327      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.515 1.384 0.000 3.777
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.123 -1.141 0.000
y -1.141 -16.871 0.000
z 0.000 0.000 -16.486
Traceless
 xyz
x 1.556 -1.141 0.000
y -1.141 -1.066 0.000
z 0.000 0.000 -0.489
Polar
3z2-r2-0.978
x2-y21.748
xy-1.141
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.719 0.096 0.000
y 0.096 2.573 0.000
z 0.000 0.000 1.672


<r2> (average value of r2) Å2
<r2> 37.142
(<r2>)1/2 6.094