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

using model chemistry: B97D3/6-31G(2df,p)

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 B97D3/6-31G(2df,p)
 hartrees
Energy at 0K-189.667999
Energy at 298.15K-189.670698
HF Energy-189.667999
Nuclear repulsion energy69.780230
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 B97D3/6-31G(2df,p)
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' 3641 3641 31.38 77.20 0.27 0.43
2 A' 2974 2974 61.59 106.04 0.29 0.45
3 A' 1797 1797 276.81 6.37 0.15 0.26
4 A' 1384 1384 1.89 9.35 0.67 0.80
5 A' 1287 1287 5.62 1.05 0.21 0.35
6 A' 1089 1089 213.46 2.18 0.22 0.36
7 A' 611 611 39.06 4.14 0.50 0.67
8 A" 1026 1026 1.79 2.08 0.75 0.86
9 A" 695 695 119.89 1.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7251.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7251.9 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 B97D3/6-31G(2df,p)
ABC
2.58759 0.39593 0.34339

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.037 -0.451 0.000
O3 1.167 0.121 0.000
H4 -0.404 1.451 0.000
H5 -0.638 -1.341 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35521.20521.10571.8744
O21.35522.27712.00430.9750
O31.20522.27712.05822.3232
H41.10572.00432.05822.8014
H51.87440.97502.32322.8014

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 105.952 O2 C1 O3 125.492
O2 C1 H4 108.646 O3 C1 H4 125.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.186      
2 O -0.322      
3 O -0.282      
4 H 0.115      
5 H 0.303      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.360 -0.435 0.000 1.428
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.958 -0.108 0.000
y -0.108 -12.688 0.000
z 0.000 0.000 -16.470
Traceless
 xyz
x -6.378 -0.108 0.000
y -0.108 6.025 0.000
z 0.000 0.000 0.353
Polar
3z2-r20.706
x2-y2-8.269
xy-0.108
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.302 0.107 0.000
y 0.107 3.168 0.000
z 0.000 0.000 1.705


<r2> (average value of r2) Å2
<r2> 37.217
(<r2>)1/2 6.101

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/6-31G(2df,p)
 hartrees
Energy at 0K-189.661362
Energy at 298.15K 
HF Energy-189.661362
Nuclear repulsion energy69.600074
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 B97D3/6-31G(2df,p)
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' 3699 3699 28.00 107.74 0.28 0.44
2 A' 2871 2871 102.36 91.92 0.29 0.46
3 A' 1843 1843 227.16 9.10 0.18 0.30
4 A' 1399 1399 0.32 7.86 0.63 0.77
5 A' 1254 1254 258.24 3.67 0.74 0.85
6 A' 1090 1090 48.03 8.42 0.36 0.53
7 A' 640 640 7.74 0.53 0.67 0.80
8 A" 1010 1010 0.22 2.49 0.75 0.86
9 A" 545 545 74.80 2.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7175.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7175.3 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 B97D3/6-31G(2df,p)
ABC
2.86740 0.38553 0.33984

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.387 0.000
O2 -0.900 -0.633 0.000
O3 1.185 0.201 0.000
H4 -0.481 1.391 0.000
H5 -1.794 -0.258 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35991.19891.11391.9067
O21.35992.24522.06680.9699
O31.19892.24522.04723.0142
H41.11392.06682.04722.1079
H51.90670.96993.01422.1079

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 108.697 O2 C1 O3 122.546
O2 C1 H4 112.954 O3 C1 H4 124.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.181      
2 O -0.321      
3 O -0.248      
4 H 0.081      
5 H 0.306      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.356 1.283 0.000 3.593
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.148 -1.080 0.000
y -1.080 -16.939 0.000
z 0.000 0.000 -16.491
Traceless
 xyz
x 1.567 -1.080 0.000
y -1.080 -1.120 0.000
z 0.000 0.000 -0.447
Polar
3z2-r2-0.895
x2-y21.791
xy-1.080
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.940 0.125 0.000
y 0.125 2.711 0.000
z 0.000 0.000 1.703


<r2> (average value of r2) Å2
<r2> 37.697
(<r2>)1/2 6.140