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

using model chemistry: B3PW91/Def2TZVPP

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 B3PW91/Def2TZVPP
 hartrees
Energy at 0K-189.773533
Energy at 298.15K-189.776254
HF Energy-189.773533
Nuclear repulsion energy70.416427
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 B3PW91/Def2TZVPP
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' 3760 3760 59.61 71.25 0.22 0.37
2 A' 3055 3055 45.84 115.69 0.25 0.40
3 A' 1835 1835 359.26 8.37 0.18 0.31
4 A' 1402 1402 2.63 6.49 0.58 0.74
5 A' 1308 1308 14.63 1.08 0.29 0.44
6 A' 1135 1135 246.95 2.02 0.23 0.37
7 A' 631 631 44.92 3.62 0.45 0.63
8 A" 1057 1057 1.86 0.97 0.75 0.86
9 A" 686 686 139.92 0.80 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7434.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7434.8 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 B3PW91/Def2TZVPP
ABC
2.61375 0.40445 0.35025

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.027 -0.441 0.000
O3 1.156 0.113 0.000
H4 -0.380 1.449 0.000
H5 -0.655 -1.335 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33951.19581.09781.8722
O21.33952.25201.99760.9680
O31.19582.25202.03592.3185
H41.09781.99762.03592.7973
H51.87220.96802.31852.7973

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 107.362 O2 C1 O3 125.212
O2 C1 H4 109.691 O3 C1 H4 125.097
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.235      
2 O -0.247      
3 O -0.292      
4 H 0.084      
5 H 0.220      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.514 -0.345 0.000 1.553
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.911 -0.036 0.000
y -0.036 -12.747 0.000
z 0.000 0.000 -16.890
Traceless
 xyz
x -7.093 -0.036 0.000
y -0.036 6.654 0.000
z 0.000 0.000 0.438
Polar
3z2-r20.877
x2-y2-9.164
xy-0.036
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.669 0.070 0.000
y 0.070 3.219 0.000
z 0.000 0.000 1.974


<r2> (average value of r2) Å2
<r2> 37.025
(<r2>)1/2 6.085

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3PW91/Def2TZVPP
 hartrees
Energy at 0K-189.766930
Energy at 298.15K 
HF Energy-189.766930
Nuclear repulsion energy70.214745
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 B3PW91/Def2TZVPP
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' 3827 3827 60.45 95.12 0.24 0.38
2 A' 2963 2963 83.46 108.46 0.24 0.39
3 A' 1882 1882 299.55 11.21 0.21 0.35
4 A' 1416 1416 0.49 5.52 0.57 0.73
5 A' 1278 1278 320.35 2.36 0.73 0.84
6 A' 1124 1124 39.06 7.37 0.39 0.56
7 A' 664 664 9.45 0.71 0.60 0.75
8 A" 1037 1037 0.01 1.13 0.75 0.86
9 A" 537 537 85.07 1.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7364.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7364.1 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 B3PW91/Def2TZVPP
ABC
2.92725 0.39224 0.34589

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.383 0.000
O2 -0.893 -0.624 0.000
O3 1.174 0.198 0.000
H4 -0.466 1.384 0.000
H5 -1.787 -0.267 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34581.18901.10481.9017
O21.34582.22472.05350.9629
O31.18902.22472.02492.9979
H41.10482.05352.02492.1150
H51.90170.96292.99792.1150

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 109.806 O2 C1 O3 122.601
O2 C1 H4 113.483 O3 C1 H4 123.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.210      
2 O -0.202      
3 O -0.261      
4 H 0.054      
5 H 0.200      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.624 1.487 0.000 3.917
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.689 -1.167 0.000
y -1.167 -17.323 0.000
z 0.000 0.000 -16.888
Traceless
 xyz
x 1.417 -1.167 0.000
y -1.167 -1.034 0.000
z 0.000 0.000 -0.382
Polar
3z2-r2-0.764
x2-y21.634
xy-1.167
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.164 0.110 0.000
y 0.110 2.887 0.000
z 0.000 0.000 1.967


<r2> (average value of r2) Å2
<r2> 37.510
(<r2>)1/2 6.125