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: B97D3/daug-cc-pVTZ

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 B97D3/daug-cc-pVTZ
 hartrees
Energy at 0K-189.737693
Energy at 298.15K-189.740376
HF Energy-189.737693
Nuclear repulsion energy69.802863
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 B97D3/daug-cc-pVTZ
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' 3633 3633 41.04 88.56 0.17 0.29
2 A' 2981 2981 51.58 134.96 0.26 0.41
3 A' 1761 1761 341.04 15.51 0.08 0.15
4 A' 1370 1370 1.47 5.13 0.69 0.81
5 A' 1268 1268 4.79 2.38 0.26 0.42
6 A' 1076 1076 246.93 2.73 0.38 0.55
7 A' 612 612 35.52 3.69 0.31 0.47
8 A" 1015 1015 3.58 1.33 0.75 0.86
9 A" 674 674 123.87 0.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7194.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7194.5 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 B97D3/daug-cc-pVTZ
ABC
2.58653 0.39622 0.34359

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 -1.036 -0.452 0.000
O3 1.166 0.122 0.000
H4 -0.394 1.451 0.000
H5 -0.653 -1.347 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35501.20441.10201.8861
O21.35502.27532.00820.9742
O31.20442.27532.05002.3381
H41.10202.00822.05002.8107
H51.88610.97422.33812.8107

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 107.011 O2 C1 O3 125.396
O2 C1 H4 109.209 O3 C1 H4 125.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.521      
2 O -0.686      
3 O -0.949      
4 H 0.791      
5 H 0.322      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.467 -0.319 0.000 1.501
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.049 -0.058 0.000
y -0.058 -13.050 0.000
z 0.000 0.000 -17.107
Traceless
 xyz
x -6.971 -0.058 0.000
y -0.058 6.529 0.000
z 0.000 0.000 0.442
Polar
3z2-r20.884
x2-y2-9.000
xy-0.058
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.270 0.132 0.000
y 0.132 3.827 0.000
z 0.000 0.000 2.528


<r2> (average value of r2) Å2
<r2> 37.653
(<r2>)1/2 6.136

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/daug-cc-pVTZ
 hartrees
Energy at 0K-189.731732
Energy at 298.15K 
HF Energy-189.731732
Nuclear repulsion energy69.610584
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 B97D3/daug-cc-pVTZ
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' 3692 3692 34.91 135.64 0.20 0.34
2 A' 2887 2887 92.24 128.86 0.25 0.40
3 A' 1806 1806 276.92 21.44 0.16 0.28
4 A' 1377 1377 0.24 3.69 0.61 0.76
5 A' 1241 1241 264.76 2.93 0.45 0.62
6 A' 1065 1065 71.27 10.38 0.43 0.60
7 A' 640 640 9.16 0.29 0.55 0.71
8 A" 993 993 0.13 1.66 0.75 0.86
9 A" 540 540 76.27 0.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7120.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7120.2 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 B97D3/daug-cc-pVTZ
ABC
2.87167 0.38541 0.33980

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.388 0.000
O2 -0.899 -0.635 0.000
O3 1.183 0.204 0.000
H4 -0.476 1.390 0.000
H5 -1.798 -0.271 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36191.19761.10911.9144
O21.36192.24492.06820.9694
O31.19762.24492.03983.0183
H41.10912.06822.03982.1219
H51.91440.96943.01832.1219

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 109.251 O2 C1 O3 122.461
O2 C1 H4 113.254 O3 C1 H4 124.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.422      
2 O -0.613      
3 O -0.910      
4 H 0.868      
5 H 0.233      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.476 1.423 0.000 3.756
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.015 -1.145 0.000
y -1.145 -17.541 0.000
z 0.000 0.000 -17.122
Traceless
 xyz
x 1.316 -1.145 0.000
y -1.145 -0.972 0.000
z 0.000 0.000 -0.344
Polar
3z2-r2-0.687
x2-y21.526
xy-1.145
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.820 0.145 0.000
y 0.145 3.544 0.000
z 0.000 0.000 2.551


<r2> (average value of r2) Å2
<r2> 38.141
(<r2>)1/2 6.176