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

using model chemistry: wB97X-D/cc-pVQZ

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 wB97X-D/cc-pVQZ
 hartrees
Energy at 0K-189.792912
Energy at 298.15K-189.795648
HF Energy-189.792912
Nuclear repulsion energy70.625421
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 wB97X-D/cc-pVQZ
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' 3815 3815 65.55 64.98 0.21 0.34
2 A' 3069 3069 43.37 109.84 0.25 0.39
3 A' 1856 1856 376.19 8.92 0.18 0.31
4 A' 1415 1415 3.59 5.58 0.54 0.70
5 A' 1324 1324 16.30 1.40 0.21 0.34
6 A' 1157 1157 253.97 1.87 0.20 0.33
7 A' 642 642 47.07 3.11 0.39 0.56
8 A" 1071 1071 1.36 0.94 0.75 0.86
9 A" 686 686 141.40 0.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7517.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7517.8 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 wB97X-D/cc-pVQZ
ABC
2.61875 0.40738 0.35254

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.023 -0.439 0.000
O3 1.152 0.111 0.000
H4 -0.376 1.448 0.000
H5 -0.656 -1.331 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33541.19271.09601.8687
O21.33542.24381.99570.9640
O31.19272.24382.03082.3127
H41.09601.99572.03082.7934
H51.86870.96402.31272.7934

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 107.625 O2 C1 O3 125.039
O2 C1 H4 109.936 O3 C1 H4 125.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.465      
2 O -0.344      
3 O -0.386      
4 H 0.011      
5 H 0.254      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.547 -0.306 0.000 1.577
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.900 -0.032 0.000
y -0.032 -12.648 0.000
z 0.000 0.000 -16.861
Traceless
 xyz
x -7.146 -0.032 0.000
y -0.032 6.732 0.000
z 0.000 0.000 0.414
Polar
3z2-r20.827
x2-y2-9.252
xy-0.032
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.723 0.061 0.000
y 0.061 3.268 0.000
z 0.000 0.000 2.097


<r2> (average value of r2) Å2
<r2> 36.833
(<r2>)1/2 6.069

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/cc-pVQZ
 hartrees
Energy at 0K-189.786250
Energy at 298.15K 
HF Energy-189.786250
Nuclear repulsion energy70.395572
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 wB97X-D/cc-pVQZ
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' 3885 3885 70.91 82.43 0.22 0.36
2 A' 2979 2979 77.56 106.29 0.24 0.39
3 A' 1900 1900 318.84 10.44 0.22 0.35
4 A' 1432 1432 0.94 4.91 0.53 0.69
5 A' 1296 1296 332.84 1.44 0.74 0.85
6 A' 1141 1141 37.89 7.27 0.34 0.50
7 A' 675 675 9.87 0.71 0.48 0.65
8 A" 1050 1050 0.03 1.11 0.75 0.86
9 A" 537 537 87.00 0.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7446.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7446.8 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 wB97X-D/cc-pVQZ
ABC
2.94441 0.39413 0.34760

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.891 -0.622 0.000
O3 1.171 0.197 0.000
H4 -0.463 1.383 0.000
H5 -1.783 -0.272 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34231.18591.10281.8994
O21.34232.21912.05020.9588
O31.18592.21912.01912.9918
H41.10282.05022.01912.1169
H51.89940.95882.99182.1169

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 110.146 O2 C1 O3 122.620
O2 C1 H4 113.602 O3 C1 H4 123.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.464      
2 O -0.300      
3 O -0.337      
4 H -0.065      
5 H 0.238      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.663 1.504 0.000 3.960
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.676 -1.182 0.000
y -1.182 -17.226 0.000
z 0.000 0.000 -16.860
Traceless
 xyz
x 1.367 -1.182 0.000
y -1.182 -0.958 0.000
z 0.000 0.000 -0.408
Polar
3z2-r2-0.817
x2-y21.550
xy-1.182
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.158 0.090 0.000
y 0.090 2.987 0.000
z 0.000 0.000 2.095


<r2> (average value of r2) Å2
<r2> 37.351
(<r2>)1/2 6.112