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/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/cc-pVDZ
 hartrees
Energy at 0K-189.737492
Energy at 298.15K-189.740177
HF Energy-189.737492
Nuclear repulsion energy69.211561
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/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' 3506 3511 24.03 100.67 0.29 0.45
2 A' 2928 2932 63.78 141.40 0.29 0.45
3 A' 1762 1765 276.27 5.17 0.20 0.33
4 A' 1350 1352 2.41 12.85 0.67 0.80
5 A' 1264 1266 3.72 0.39 0.32 0.48
6 A' 1073 1075 205.38 1.57 0.37 0.54
7 A' 600 601 39.07 4.92 0.58 0.73
8 A" 997 998 3.27 2.31 0.75 0.86
9 A" 694 695 117.99 3.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7085.8 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 7097.1 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/cc-pVDZ
ABC
2.52945 0.39069 0.33842

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
O2 -1.045 -0.452 0.000
O3 1.176 0.119 0.000
H4 -0.410 1.466 0.000
H5 -0.636 -1.353 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36501.21511.11841.8891
O21.36502.29292.02080.9892
O31.21512.29292.08122.3340
H41.11842.02082.08122.8283
H51.88910.98922.33402.8283

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 105.616 O2 C1 O3 125.311
O2 C1 H4 108.518 O3 C1 H4 126.171
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.182      
2 O -0.134      
3 O -0.199      
4 H 0.007      
5 H 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.285 -0.459 0.000 1.365
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.111 -0.090 0.000
y -0.090 -12.980 0.000
z 0.000 0.000 -16.624
Traceless
 xyz
x -6.309 -0.090 0.000
y -0.090 5.887 0.000
z 0.000 0.000 0.421
Polar
3z2-r20.843
x2-y2-8.131
xy-0.090
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.222 0.087 0.000
y 0.087 3.189 0.000
z 0.000 0.000 1.389


<r2> (average value of r2) Å2
<r2> 37.743
(<r2>)1/2 6.144

Conformer 2 (CS)

Jump to S1C1
Energy calculated at BLYP/cc-pVDZ
 hartrees
Energy at 0K-189.730032
Energy at 298.15K 
HF Energy-189.730032
Nuclear repulsion energy69.021524
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/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' 3567 3573 18.63 135.33 0.29 0.45
2 A' 2815 2820 116.05 119.99 0.29 0.45
3 A' 1807 1810 225.10 9.10 0.24 0.38
4 A' 1357 1359 0.28 9.44 0.66 0.80
5 A' 1235 1237 261.53 5.24 0.75 0.86
6 A' 1060 1062 44.07 8.64 0.50 0.67
7 A' 628 629 8.37 0.57 0.75 0.86
8 A" 983 985 0.15 3.06 0.75 0.86
9 A" 536 537 73.54 3.83 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6993.7 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 7004.9 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 BLYP/cc-pVDZ
ABC
2.79808 0.38028 0.33478

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.391 0.000
O2 -0.907 -0.637 0.000
O3 1.193 0.200 0.000
H4 -0.485 1.408 0.000
H5 -1.809 -0.247 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37071.20861.12701.9186
O21.37072.26082.08850.9834
O31.20862.26082.06793.0360
H41.12702.08852.06792.1201
H51.91860.98343.03602.1201

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 108.040 O2 C1 O3 122.323
O2 C1 H4 113.115 O3 C1 H4 124.562
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.172      
2 O -0.116      
3 O -0.171      
4 H -0.025      
5 H 0.140      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.271 1.279 0.000 3.512
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.274 -1.021 0.000
y -1.021 -17.216 0.000
z 0.000 0.000 -16.630
Traceless
 xyz
x 1.648 -1.021 0.000
y -1.021 -1.264 0.000
z 0.000 0.000 -0.385
Polar
3z2-r2-0.769
x2-y21.941
xy-1.021
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.990 0.106 0.000
y 0.106 2.583 0.000
z 0.000 0.000 1.386


<r2> (average value of r2) Å2
<r2> 38.236
(<r2>)1/2 6.183