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

using model chemistry: mPW1PW91/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-189.786533
Energy at 298.15K-189.789269
HF Energy-189.786533
Nuclear repulsion energy70.566062
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/cc-pVTZ
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' 3784 3630 60.96 67.70 0.24 0.39
2 A' 3068 2943 46.87 111.76 0.25 0.41
3 A' 1860 1784 352.60 7.04 0.22 0.35
4 A' 1411 1354 3.21 6.79 0.57 0.73
5 A' 1322 1268 15.96 1.02 0.28 0.44
6 A' 1151 1104 242.04 1.65 0.21 0.35
7 A' 637 611 47.27 3.53 0.47 0.64
8 A" 1067 1024 1.35 1.11 0.75 0.86
9 A" 692 664 140.02 1.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7496.1 cm-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 7190.3 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 mPW1PW91/cc-pVTZ
ABC
2.61991 0.40650 0.35190

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 -1.025 -0.439 0.000
O3 1.153 0.111 0.000
H4 -0.379 1.447 0.000
H5 -0.651 -1.331 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33631.19371.09671.8662
O21.33632.24661.99420.9664
O31.19372.24662.03342.3097
H41.09671.99422.03342.7914
H51.86620.96642.30972.7914

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 107.185 O2 C1 O3 125.150
O2 C1 H4 109.710 O3 C1 H4 125.140
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.266      
2 O -0.232      
3 O -0.298      
4 H 0.050      
5 H 0.214      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.501 -0.341 0.000 1.540
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.701 -0.056 0.000
y -0.056 -12.657 0.000
z 0.000 0.000 -16.781
Traceless
 xyz
x -6.982 -0.056 0.000
y -0.056 6.584 0.000
z 0.000 0.000 0.398
Polar
3z2-r20.796
x2-y2-9.044
xy-0.056
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.468 0.059 0.000
y 0.059 3.123 0.000
z 0.000 0.000 1.839


<r2> (average value of r2) Å2
<r2> 36.817
(<r2>)1/2 6.068

Conformer 2 (CS)

Jump to S1C1
Energy calculated at mPW1PW91/cc-pVTZ
 hartrees
Energy at 0K-189.779591
Energy at 298.15K 
HF Energy-189.779591
Nuclear repulsion energy70.338041
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/cc-pVTZ
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' 3855 3698 62.99      
2 A' 2980 2858 85.92      
3 A' 1904 1827 294.82      
4 A' 1428 1370 0.64      
5 A' 1292 1239 329.04      
6 A' 1138 1091 31.85      
7 A' 670 642 9.43      
8 A" 1048 1005 0.12      
9 A" 537 515 85.14      

Unscaled Zero Point Vibrational Energy (zpe) 7425.4 cm-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 7122.4 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/cc-pVTZ
ABC
2.94368 0.39338 0.34701

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.381 0.000
O2 -0.892 -0.623 0.000
O3 1.173 0.197 0.000
H4 -0.466 1.381 0.000
H5 -1.783 -0.264 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34281.18721.10341.8963
O21.34282.22172.04900.9610
O31.18722.22172.02152.9920
H41.10342.04902.02152.1079
H51.89630.96102.99202.1079

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 109.684 O2 C1 O3 122.721
O2 C1 H4 113.422 O3 C1 H4 123.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.254      
2 O -0.188      
3 O -0.267      
4 H 0.006      
5 H 0.195      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.606 1.468 0.000 3.893
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.538 -1.167 0.000
y -1.167 -17.167 0.000
z 0.000 0.000 -16.777
Traceless
 xyz
x 1.434 -1.167 0.000
y -1.167 -1.010 0.000
z 0.000 0.000 -0.424
Polar
3z2-r2-0.848
x2-y21.629
xy-1.167
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.988 0.087 0.000
y 0.087 2.760 0.000
z 0.000 0.000 1.831


<r2> (average value of r2) Å2
<r2> 37.332
(<r2>)1/2 6.110