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

using model chemistry: B2PLYP/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-189.637568
Energy at 298.15K-189.640279
HF Energy-189.460779
Nuclear repulsion energy69.780277
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/aug-cc-pVDZ
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' 3732 3732 64.69 72.65 0.16 0.27
2 A' 3106 3106 35.75 120.14 0.24 0.39
3 A' 1783 1783 350.74 13.80 0.13 0.23
4 A' 1393 1393 1.91 5.40 0.57 0.73
5 A' 1299 1299 6.69 2.14 0.16 0.28
6 A' 1122 1122 258.25 3.51 0.19 0.32
7 A' 620 620 40.47 3.52 0.33 0.50
8 A" 1048 1048 3.29 1.02 0.75 0.86
9 A" 677 677 136.88 0.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7390.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7390.2 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 B2PLYP/aug-cc-pVDZ
ABC
2.56825 0.39694 0.34380

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.424 0.000
O2 -1.038 -0.443 0.000
O3 1.168 0.110 0.000
H4 -0.379 1.458 0.000
H5 -0.660 -1.339 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35221.20911.10151.8830
O21.35222.27372.01210.9726
O31.20912.27372.05162.3331
H41.10152.01212.05162.8118
H51.88300.97262.33312.8118

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 107.054 O2 C1 O3 125.081
O2 C1 H4 109.752 O3 C1 H4 125.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.867      
2 O -0.318      
3 O -0.414      
4 H -0.234      
5 H 0.099      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.492 -0.227 0.000 1.509
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.545 -0.059 0.001
y -0.059 -13.102 -0.001
z 0.001 -0.001 -17.335
Traceless
 xyz
x -7.327 -0.059 0.001
y -0.059 6.838 -0.001
z 0.001 -0.001 0.489
Polar
3z2-r20.978
x2-y2-9.443
xy-0.059
xz0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.120 0.097 -0.001
y 0.097 3.546 0.000
z -0.001 0.000 2.353


<r2> (average value of r2) Å2
<r2> 37.798
(<r2>)1/2 6.148

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-189.630893
Energy at 298.15K 
HF Energy-189.453798
Nuclear repulsion energy69.587675
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/aug-cc-pVDZ
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' 3795 3795 61.56 105.20 0.19 0.32
2 A' 3018 3018 67.88 116.91 0.23 0.38
3 A' 1824 1824 283.85 16.84 0.19 0.32
4 A' 1403 1403 0.31 4.73 0.48 0.65
5 A' 1279 1279 298.97 1.89 0.72 0.84
6 A' 1100 1100 58.56 10.50 0.31 0.47
7 A' 648 648 9.45 0.63 0.43 0.60
8 A" 1024 1024 0.12 1.19 0.75 0.86
9 A" 531 531 82.78 0.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7311.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7311.1 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/aug-cc-pVDZ
ABC
2.85488 0.38593 0.33997

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.389 0.000
O2 -0.903 -0.626 0.000
O3 1.186 0.191 0.000
H4 -0.461 1.397 0.000
H5 -1.799 -0.260 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35891.20221.10791.9129
O21.35892.24322.07050.9677
O31.20222.24322.04083.0190
H41.10792.07052.04082.1301
H51.91290.96773.01902.1301

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 109.464 O2 C1 O3 122.181
O2 C1 H4 113.757 O3 C1 H4 124.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.888      
2 O -0.371      
3 O -0.423      
4 H -0.243      
5 H 0.149      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.587 1.610 0.000 3.931
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.308 -1.263 0.001
y -1.263 -17.714 -0.001
z 0.001 -0.001 -17.339
Traceless
 xyz
x 1.219 -1.263 0.001
y -1.263 -0.891 -0.001
z 0.001 -0.001 -0.328
Polar
3z2-r2-0.656
x2-y21.406
xy-1.263
xz0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.601 0.122 -0.001
y 0.122 3.284 0.000
z -0.001 0.000 2.363


<r2> (average value of r2) Å2
<r2> 38.274
(<r2>)1/2 6.187