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

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**
 hartrees
Energy at 0K-189.712093
Energy at 298.15K-189.714830
HF Energy-189.712093
Nuclear repulsion energy70.329920
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 mPW1PW91/6-31G**
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' 3805 3620 54.91 71.89 0.28 0.44
2 A' 3102 2952 51.06 102.00 0.28 0.43
3 A' 1886 1795 328.97 5.92 0.23 0.37
4 A' 1425 1356 5.07 9.03 0.63 0.77
5 A' 1336 1271 19.19 0.96 0.35 0.51
6 A' 1167 1110 234.73 2.03 0.21 0.34
7 A' 633 602 53.76 3.95 0.60 0.75
8 A" 1069 1017 0.87 2.26 0.75 0.86
9 A" 711 676 158.26 1.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7566.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 7199.9 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 mPW1PW91/6-31G**
ABC
2.60123 0.40399 0.34968

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 -1.030 -0.434 0.000
O3 1.159 0.104 0.000
H4 -0.377 1.451 0.000
H5 -0.651 -1.326 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33841.20111.09831.8632
O21.33842.25441.99590.9692
O31.20112.25442.04302.3063
H41.09831.99592.04302.7910
H51.86320.96922.30632.7910

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 106.588 O2 C1 O3 125.093
O2 C1 H4 109.593 O3 C1 H4 125.313
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.418      
2 O -0.461      
3 O -0.428      
4 H 0.134      
5 H 0.338      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.417 -0.406 0.000 1.474
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.510 -0.032 0.000
y -0.032 -12.435 0.000
z 0.000 0.000 -16.539
Traceless
 xyz
x -7.023 -0.032 0.000
y -0.032 6.589 0.000
z 0.000 0.000 0.434
Polar
3z2-r20.868
x2-y2-9.075
xy-0.032
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.080 0.051 0.000
y 0.051 2.797 0.000
z 0.000 0.000 1.337


<r2> (average value of r2) Å2
<r2> 36.831
(<r2>)1/2 6.069

Conformer 2 (CS)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-189.703734
Energy at 298.15K 
HF Energy-189.703734
Nuclear repulsion energy70.103910
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 mPW1PW91/6-31G**
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' 3868 3681 54.30      
2 A' 2999 2853 94.10      
3 A' 1933 1839 275.19      
4 A' 1452 1382 2.05      
5 A' 1302 1239 350.12      
6 A' 1154 1098 15.78      
7 A' 667 635 9.42      
8 A" 1055 1004 0.92      
9 A" 534 508 97.26      

Unscaled Zero Point Vibrational Energy (zpe) 7482.0 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 7119.2 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 mPW1PW91/6-31G**
ABC
2.92025 0.39110 0.34490

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.898 -0.618 0.000
O3 1.179 0.190 0.000
H4 -0.459 1.388 0.000
H5 -1.790 -0.253 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34421.19441.10591.8988
O21.34422.22842.05420.9638
O31.19442.22842.02933.0012
H41.10592.05422.02932.1129
H51.89880.96383.00122.1129

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 109.610 O2 C1 O3 122.648
O2 C1 H4 113.589 O3 C1 H4 123.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.423      
2 O -0.455      
3 O -0.401      
4 H 0.095      
5 H 0.338      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.631 1.523 0.000 3.937
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.138 -1.196 0.000
y -1.196 -17.051 0.000
z 0.000 0.000 -16.545
Traceless
 xyz
x 1.660 -1.196 0.000
y -1.196 -1.210 0.000
z 0.000 0.000 -0.451
Polar
3z2-r2-0.901
x2-y21.913
xy-1.196
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.666 0.082 0.000
y 0.082 2.346 0.000
z 0.000 0.000 1.339


<r2> (average value of r2) Å2
<r2> 37.340
(<r2>)1/2 6.111