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

using model chemistry: B2PLYP/3-21G

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 B2PLYP/3-21G
 hartrees
Energy at 0K-188.478052
Energy at 298.15K-188.480755
HF Energy-188.360768
Nuclear repulsion energy68.684277
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 B2PLYP/3-21G
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' 3474 3474 16.63 93.35 0.32 0.49
2 A' 3132 3132 48.33 103.82 0.29 0.45
3 A' 1733 1733 198.45 3.53 0.23 0.38
4 A' 1441 1441 1.85 12.94 0.66 0.79
5 A' 1336 1336 7.57 1.63 0.51 0.68
6 A' 1061 1061 227.76 3.68 0.16 0.27
7 A' 607 607 49.59 5.28 0.64 0.78
8 A" 1079 1079 6.34 1.83 0.75 0.86
9 A" 688 688 186.13 4.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7274.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7274.5 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 B2PLYP/3-21G
ABC
2.51228 0.38321 0.33249

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.435 0.000
O2 -1.049 -0.461 0.000
O3 1.186 0.128 0.000
H4 -0.416 1.441 0.000
H5 -0.681 -1.388 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37931.22541.08931.9453
O21.37932.31202.00440.9975
O31.22542.31202.07202.4052
H41.08932.00442.07202.8412
H51.94530.99752.40522.8412

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 108.799 O2 C1 O3 125.050
O2 C1 H4 107.997 O3 C1 H4 126.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.421      
2 O -0.547      
3 O -0.448      
4 H 0.207      
5 H 0.367      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.097 -0.502 0.000 1.206
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.205 -0.108 -0.001
y -0.108 -12.389 -0.001
z -0.001 -0.001 -16.577
Traceless
 xyz
x -7.722 -0.108 -0.001
y -0.108 7.002 -0.001
z -0.001 -0.001 0.720
Polar
3z2-r21.440
x2-y2-9.816
xy-0.108
xz-0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.811 0.109 -0.000
y 0.109 2.597 0.000
z -0.000 0.000 0.857


<r2> (average value of r2) Å2
<r2> 38.326
(<r2>)1/2 6.191

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/3-21G
 hartrees
Energy at 0K-188.467203
Energy at 298.15K 
HF Energy-188.350088
Nuclear repulsion energy68.538502
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 B2PLYP/3-21G
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' 3517 3517 19.11 122.18 0.31 0.47
2 A' 2998 2998 97.14 83.54 0.31 0.48
3 A' 1795 1795 161.53 4.49 0.14 0.24
4 A' 1473 1473 0.15 12.74 0.66 0.79
5 A' 1221 1221 247.96 8.73 0.75 0.86
6 A' 1091 1091 89.23 9.29 0.25 0.40
7 A' 645 645 9.87 1.23 0.69 0.82
8 A" 1065 1065 0.29 2.26 0.75 0.86
9 A" 482 482 120.05 4.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7143.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7143.3 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 B2PLYP/3-21G
ABC
2.80978 0.37298 0.32927

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.398 0.000
O2 -0.914 -0.640 0.000
O3 1.203 0.205 0.000
H4 -0.474 1.390 0.000
H5 -1.843 -0.295 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.38351.21891.09911.9693
O21.38352.27952.07730.9919
O31.21892.27952.05433.0874
H41.09912.07732.05432.1706
H51.96930.99193.08742.1706

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 110.931 O2 C1 O3 122.183
O2 C1 H4 113.095 O3 C1 H4 124.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.449      
2 O -0.548      
3 O -0.425      
4 H 0.156      
5 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.548 1.731 0.000 3.947
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.159 -1.229 -0.001
y -1.229 -17.503 -0.001
z -0.001 -0.001 -16.572
Traceless
 xyz
x 1.879 -1.229 -0.001
y -1.229 -1.638 -0.001
z -0.001 -0.001 -0.241
Polar
3z2-r2-0.482
x2-y22.344
xy-1.229
xz-0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.564 0.137 -0.000
y 0.137 2.004 0.000
z -0.000 0.000 0.851


<r2> (average value of r2) Å2
<r2> 38.725
(<r2>)1/2 6.223