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: wB97X-D/CEP-31G

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 wB97X-D/CEP-31G
 hartrees
Energy at 0K-38.733859
Energy at 298.15K-38.736530
HF Energy-38.733859
Nuclear repulsion energy38.486886
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 wB97X-D/CEP-31G
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' 3744 3744 39.85 86.99 0.28 0.44
2 A' 3187 3187 44.44 117.32 0.28 0.43
3 A' 1704 1704 332.65 8.37 0.22 0.37
4 A' 1398 1398 4.65 10.06 0.58 0.74
5 A' 1276 1276 13.85 2.59 0.62 0.76
6 A' 1086 1086 288.38 4.83 0.23 0.38
7 A' 595 595 56.73 5.87 0.56 0.72
8 A" 1040 1040 12.98 0.34 0.75 0.86
9 A" 665 665 239.25 2.80 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7347.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7347.4 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 wB97X-D/CEP-31G
ABC
2.46443 0.38067 0.32973

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.439 0.000
O2 -1.053 -0.453 0.000
O3 1.194 0.113 0.000
H4 -0.385 1.467 0.000
H5 -0.744 -1.386 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.38001.23781.09711.9711
O21.38002.31732.03250.9827
O31.23782.31732.07962.4505
H41.09712.03252.07962.8751
H51.97110.98272.45052.8751

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 111.973 O2 C1 O3 124.459
O2 C1 H4 109.741 O3 C1 H4 125.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.142      
2 O -0.317      
3 O -0.132      
4 H 0.211      
5 H 0.380      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.571 -0.274 0.000 1.595
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.992 0.091 0.000
y 0.091 -11.818 0.000
z 0.000 0.000 -17.055
Traceless
 xyz
x -9.555 0.091 0.000
y 0.091 8.705 0.000
z 0.000 0.000 0.850
Polar
3z2-r21.700
x2-y2-12.173
xy0.091
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.310 0.098 0.000
y 0.098 2.632 0.000
z 0.000 0.000 1.312


<r2> (average value of r2) Å2
<r2> 33.067
(<r2>)1/2 5.750

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/CEP-31G
 hartrees
Energy at 0K-38.723770
Energy at 298.15K 
HF Energy-38.723770
Nuclear repulsion energy38.344097
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 wB97X-D/CEP-31G
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' 3792 3792 37.35 122.79 0.29 0.45
2 A' 3053 3053 109.40 103.87 0.30 0.46
3 A' 1761 1761 263.84 12.42 0.16 0.27
4 A' 1426 1426 0.93 8.40 0.65 0.79
5 A' 1177 1177 364.49 7.74 0.67 0.81
6 A' 1091 1091 47.51 10.73 0.38 0.56
7 A' 627 627 11.05 1.31 0.63 0.77
8 A" 1009 1009 1.59 0.34 0.75 0.86
9 A" 482 482 150.23 3.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7208.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7208.7 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 wB97X-D/CEP-31G
ABC
2.76870 0.36989 0.32630

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.404 0.000
O2 -0.922 -0.633 0.000
O3 1.210 0.194 0.000
H4 -0.451 1.416 0.000
H5 -1.853 -0.330 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.38821.22841.10731.9929
O21.38822.28732.10250.9784
O31.22842.28732.06183.1073
H41.10732.10252.06182.2392
H51.99290.97843.10732.2392

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 113.598 O2 C1 O3 121.774
O2 C1 H4 114.349 O3 C1 H4 123.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.130      
2 O -0.311      
3 O -0.094      
4 H 0.175      
5 H 0.360      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.293 2.316 0.000 4.878
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.892 -1.493 0.000
y -1.493 -17.646 0.000
z 0.000 0.000 -17.036
Traceless
 xyz
x 1.450 -1.493 0.000
y -1.493 -1.183 0.000
z 0.000 0.000 -0.267
Polar
3z2-r2-0.534
x2-y21.755
xy-1.493
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.971 0.165 0.000
y 0.165 2.185 0.000
z 0.000 0.000 1.307


<r2> (average value of r2) Å2
<r2> 33.454
(<r2>)1/2 5.784