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

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

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 mPW1PW91/6-31+G**
 hartrees
Energy at 0K-189.722697
Energy at 298.15K-189.725423
HF Energy-189.722697
Nuclear repulsion energy70.272906
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 mPW1PW91/6-31+G**
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' 3802 3619 69.48 69.44 0.21 0.34
2 A' 3119 2969 39.34 117.11 0.28 0.44
3 A' 1858 1769 403.63 10.61 0.17 0.29
4 A' 1412 1344 3.19 6.58 0.64 0.78
5 A' 1313 1250 26.84 1.75 0.29 0.45
6 A' 1160 1104 251.68 2.23 0.21 0.35
7 A' 631 600 50.62 3.41 0.51 0.67
8 A" 1062 1011 2.31 1.89 0.75 0.86
9 A" 693 659 164.25 0.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7525.2 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 7162.5 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 mPW1PW91/6-31+G**
ABC
2.59176 0.40357 0.34920

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.030 -0.434 0.000
O3 1.160 0.103 0.000
H4 -0.370 1.454 0.000
H5 -0.667 -1.333 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33861.20261.09701.8761
O21.33862.25471.99950.9695
O31.20262.25472.04102.3230
H41.09701.99952.04102.8020
H51.87610.96952.32302.8020

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 107.670 O2 C1 O3 124.970
O2 C1 H4 109.963 O3 C1 H4 125.067
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.305      
2 O -0.398      
3 O -0.429      
4 H 0.153      
5 H 0.368      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.525 -0.310 0.000 1.556
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.581 -0.006 0.000
y -0.006 -12.656 0.000
z 0.000 0.000 -17.123
Traceless
 xyz
x -7.692 -0.006 0.000
y -0.006 7.196 0.000
z 0.000 0.000 0.495
Polar
3z2-r20.991
x2-y2-9.925
xy-0.006
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.812 0.054 0.000
y 0.054 3.101 0.000
z 0.000 0.000 1.883


<r2> (average value of r2) Å2
<r2> 37.275
(<r2>)1/2 6.105

Conformer 2 (CS)

Jump to S1C1
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-189.714933
Energy at 298.15K 
HF Energy-189.714933
Nuclear repulsion energy70.059574
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 mPW1PW91/6-31+G**
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' 3866 3680 69.52      
2 A' 3021 2876 80.75      
3 A' 1904 1812 334.44      
4 A' 1437 1367 1.51      
5 A' 1288 1226 358.54      
6 A' 1138 1083 20.12      
7 A' 663 631 9.86      
8 A" 1046 995 0.02      
9 A" 536 510 105.41      

Unscaled Zero Point Vibrational Energy (zpe) 7448.5 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 7089.5 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 mPW1PW91/6-31+G**
ABC
2.91415 0.39078 0.34457

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.384 0.000
O2 -0.899 -0.617 0.000
O3 1.180 0.188 0.000
H4 -0.453 1.391 0.000
H5 -1.795 -0.262 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34481.19581.10411.9079
O21.34482.22842.05660.9644
O31.19582.22842.02773.0087
H41.10412.05662.02772.1295
H51.90790.96443.00872.1295

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 110.337 O2 C1 O3 122.491
O2 C1 H4 113.876 O3 C1 H4 123.632
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.296      
2 O -0.381      
3 O -0.400      
4 H 0.131      
5 H 0.354      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.818 1.729 0.000 4.191
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.839 -1.321 0.000
y -1.321 -17.601 0.000
z 0.000 0.000 -17.136
Traceless
 xyz
x 1.530 -1.321 0.000
y -1.321 -1.114 0.000
z 0.000 0.000 -0.416
Polar
3z2-r2-0.832
x2-y21.763
xy-1.321
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.245 0.101 0.000
y 0.101 2.868 0.000
z 0.000 0.000 1.889


<r2> (average value of r2) Å2
<r2> 37.760
(<r2>)1/2 6.145