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

using model chemistry: B3LYP/CEP-121G*

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 B3LYP/CEP-121G*
 hartrees
Energy at 0K-38.820143
Energy at 298.15K-38.822846
HF Energy-38.820143
Nuclear repulsion energy39.130957
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 B3LYP/CEP-121G*
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' 3698 3585 38.01 78.84 0.28 0.44
2 A' 3064 2970 54.70 121.19 0.28 0.44
3 A' 1795 1740 367.99 7.73 0.17 0.29
4 A' 1406 1363 4.07 10.22 0.63 0.77
5 A' 1302 1262 3.99 0.64 0.53 0.69
6 A' 1125 1091 264.15 2.74 0.21 0.34
7 A' 616 597 46.59 4.49 0.54 0.70
8 A" 1041 1009 3.49 1.80 0.75 0.86
9 A" 684 663 160.20 1.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7365.3 cm-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 7139.9 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 B3LYP/CEP-121G*
ABC
2.54514 0.39458 0.34162

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.427 0.000
O2 -1.041 -0.447 0.000
O3 1.170 0.112 0.000
H4 -0.384 1.460 0.000
H5 -0.652 -1.345 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35941.21181.10201.8880
O21.35942.28072.01750.9778
O31.21182.28072.05692.3333
H41.10202.01752.05692.8176
H51.88800.97782.33332.8176

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 106.624 O2 C1 O3 124.909
O2 C1 H4 109.664 O3 C1 H4 125.427
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.135      
2 O -0.406      
3 O -0.283      
4 H 0.141      
5 H 0.413      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.405 -0.345 0.000 1.447
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.213 -0.109 0.000
y -0.109 -12.561 0.000
z 0.000 0.000 -17.014
Traceless
 xyz
x -7.426 -0.109 0.000
y -0.109 7.053 0.000
z 0.000 0.000 0.373
Polar
3z2-r20.745
x2-y2-9.652
xy-0.109
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.422 0.039 0.000
y 0.039 3.084 0.000
z 0.000 0.000 1.658


<r2> (average value of r2) Å2
<r2> 32.016
(<r2>)1/2 5.658

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYP/CEP-121G*
 hartrees
Energy at 0K-38.811832
Energy at 298.15K 
HF Energy-38.811832
Nuclear repulsion energy38.930570
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 B3LYP/CEP-121G*
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' 3752 3637 30.99 110.80 0.29 0.45
2 A' 2959 2868 109.56 111.79 0.28 0.44
3 A' 1838 1782 290.25 11.67 0.17 0.29
4 A' 1425 1382 1.94 8.09 0.67 0.80
5 A' 1280 1241 328.24 4.55 0.72 0.84
6 A' 1097 1064 52.92 8.16 0.40 0.57
7 A' 646 626 9.79 0.82 0.70 0.82
8 A" 1019 988 0.01 1.92 0.75 0.86
9 A" 514 498 102.49 2.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7265.2 cm-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 7042.9 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 B3LYP/CEP-121G*
ABC
2.85397 0.38174 0.33670

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.389 0.000
O2 -0.906 -0.634 0.000
O3 1.190 0.201 0.000
H4 -0.468 1.396 0.000
H5 -1.806 -0.265 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36661.20471.11021.9208
O21.36662.25592.07680.9731
O31.20472.25592.04353.0319
H41.11022.07682.04352.1329
H51.92080.97313.03192.1329

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 109.209 O2 C1 O3 122.524
O2 C1 H4 113.569 O3 C1 H4 123.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.121      
2 O -0.391      
3 O -0.247      
4 H 0.104      
5 H 0.413      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.717 1.686 0.000 4.081
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.440 -1.328 0.000
y -1.328 -17.494 0.000
z 0.000 0.000 -17.025
Traceless
 xyz
x 1.820 -1.328 0.000
y -1.328 -1.262 0.000
z 0.000 0.000 -0.558
Polar
3z2-r2-1.117
x2-y22.054
xy-1.328
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.045 0.095 0.000
y 0.095 2.635 0.000
z 0.000 0.000 1.646


<r2> (average value of r2) Å2
<r2> 32.578
(<r2>)1/2 5.708