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: BLYP/aug-cc-pVDZ

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 BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-189.762954
Energy at 298.15K-189.765622
HF Energy-189.762954
Nuclear repulsion energy69.113717
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 BLYP/aug-cc-pVDZ
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' 3556 3549 38.98 91.33 0.17 0.30
2 A' 2973 2967 42.68 143.25 0.26 0.41
3 A' 1721 1718 330.17 13.85 0.12 0.22
4 A' 1343 1341 1.35 5.71 0.70 0.82
5 A' 1246 1244 2.10 2.05 0.22 0.36
6 A' 1055 1053 241.64 2.97 0.37 0.54
7 A' 595 594 33.68 4.09 0.33 0.50
8 A" 996 994 5.41 1.42 0.75 0.86
9 A" 667 666 123.40 0.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7075.8 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 7062.4 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 BLYP/aug-cc-pVDZ
ABC
2.52829 0.38885 0.33702

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.428 0.000
O2 -1.046 -0.455 0.000
O3 1.178 0.120 0.000
H4 -0.395 1.466 0.000
H5 -0.658 -1.359 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36861.21721.11071.9046
O21.36862.29692.02780.9844
O31.21722.29692.06982.3582
H41.11072.02782.06982.8375
H51.90460.98442.35822.8375

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 106.952 O2 C1 O3 125.220
O2 C1 H4 109.308 O3 C1 H4 125.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.847      
2 O -0.218      
3 O -0.349      
4 H -0.353      
5 H 0.074      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.457 -0.268 0.000 1.481
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.565 -0.062 0.000
y -0.062 -13.325 0.000
z 0.000 0.000 -17.423
Traceless
 xyz
x -7.191 -0.062 0.000
y -0.062 6.669 0.000
z 0.000 0.000 0.523
Polar
3z2-r21.045
x2-y2-9.240
xy-0.062
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.399 0.137 0.000
y 0.137 3.886 0.000
z 0.000 0.000 2.482


<r2> (average value of r2) Å2
<r2> 38.404
(<r2>)1/2 6.197

Conformer 2 (CS)

Jump to S1C1
Energy calculated at BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-189.757041
Energy at 298.15K 
HF Energy-189.757041
Nuclear repulsion energy68.935042
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 BLYP/aug-cc-pVDZ
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' 3608 3601 30.21 148.23 0.21 0.35
2 A' 2883 2877 80.55 133.58 0.25 0.40
3 A' 1764 1761 261.38 21.30 0.22 0.36
4 A' 1349 1346 0.35 3.74 0.61 0.76
5 A' 1225 1223 252.54 4.48 0.53 0.69
6 A' 1037 1035 72.92 11.12 0.46 0.63
7 A' 621 620 8.37 0.27 0.60 0.75
8 A" 971 969 0.46 1.78 0.75 0.86
9 A" 538 537 75.12 1.48 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6997.9 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 6984.6 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 BLYP/aug-cc-pVDZ
ABC
2.79316 0.37899 0.33371

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.395 0.000
O2 -0.908 -0.638 0.000
O3 1.195 0.200 0.000
H4 -0.474 1.407 0.000
H5 -1.816 -0.269 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37551.21041.11741.9338
O21.37552.26352.09060.9798
O31.21042.26352.05943.0469
H41.11742.09062.05942.1474
H51.93380.97983.04692.1474

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 109.220 O2 C1 O3 122.037
O2 C1 H4 113.586 O3 C1 H4 124.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.867      
2 O -0.273      
3 O -0.359      
4 H -0.355      
5 H 0.120      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.470 1.499 0.000 3.779
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.464 -1.163 0.000
y -1.163 -17.864 0.000
z 0.000 0.000 -17.425
Traceless
 xyz
x 1.181 -1.163 0.000
y -1.163 -0.920 0.000
z 0.000 0.000 -0.261
Polar
3z2-r2-0.522
x2-y21.400
xy-1.163
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.019 0.152 0.000
y 0.152 3.571 0.000
z 0.000 0.000 2.492


<r2> (average value of r2) Å2
<r2> 38.875
(<r2>)1/2 6.235