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

using model chemistry: PBEPBEultrafine/daug-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 PBEPBEultrafine/daug-cc-pVDZ
 hartrees
Energy at 0K-189.595848
Energy at 298.15K-189.598529
HF Energy-189.595848
Nuclear repulsion energy69.407399
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 PBEPBEultrafine/daug-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' 3585 3585 41.10 89.73 0.17 0.29
2 A' 2979 2979 44.22 142.16 0.26 0.41
3 A' 1752 1752 332.37 15.32 0.08 0.15
4 A' 1338 1338 1.09 5.48 0.72 0.84
5 A' 1252 1252 6.31 2.68 0.24 0.38
6 A' 1082 1082 226.69 2.61 0.42 0.59
7 A' 598 598 37.25 3.75 0.30 0.46
8 A" 997 997 5.16 1.54 0.75 0.86
9 A" 677 677 120.13 0.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7129.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7129.9 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 PBEPBEultrafine/daug-cc-pVDZ
ABC
2.54002 0.39304 0.34037

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.425 0.000
O2 -1.044 -0.445 0.000
O3 1.173 0.111 0.000
H4 -0.387 1.467 0.000
H5 -0.652 -1.347 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35851.21481.11211.8878
O21.35852.28562.02160.9830
O31.21482.28562.06812.3360
H41.11212.02162.06812.8264
H51.88780.98302.33602.8264

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 106.352 O2 C1 O3 125.195
O2 C1 H4 109.423 O3 C1 H4 125.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.152      
2 O -0.454      
3 O -0.583      
4 H -0.420      
5 H 0.305      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.469 -0.300 0.000 1.499
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.236 -0.007 0.000
y -0.007 -13.224 0.000
z 0.000 0.000 -17.369
Traceless
 xyz
x -6.940 -0.007 0.000
y -0.007 6.579 0.000
z 0.000 0.000 0.361
Polar
3z2-r20.722
x2-y2-9.012
xy-0.007
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.403 0.136 0.000
y 0.136 3.937 0.000
z 0.000 0.000 2.577


<r2> (average value of r2) Å2
<r2> 38.034
(<r2>)1/2 6.167

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBEPBEultrafine/daug-cc-pVDZ
 hartrees
Energy at 0K-189.589788
Energy at 298.15K 
HF Energy-189.589788
Nuclear repulsion energy69.215302
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 PBEPBEultrafine/daug-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' 3646 3646 33.58 144.72 0.20 0.34
2 A' 2887 2887 83.54 135.01 0.25 0.40
3 A' 1794 1794 266.68 22.57 0.17 0.29
4 A' 1344 1344 0.14 3.58 0.62 0.77
5 A' 1233 1233 271.91 2.87 0.47 0.64
6 A' 1066 1066 46.65 11.41 0.45 0.62
7 A' 627 627 8.10 0.20 0.60 0.75
8 A" 974 974 0.49 1.87 0.75 0.86
9 A" 548 548 75.05 1.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7059.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7059.7 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 PBEPBEultrafine/daug-cc-pVDZ
ABC
2.81119 0.38259 0.33676

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.391 0.000
O2 -0.907 -0.629 0.000
O3 1.192 0.192 0.000
H4 -0.469 1.407 0.000
H5 -1.808 -0.250 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36521.20811.11911.9186
O21.36522.25332.08320.9779
O31.20812.25332.05783.0321
H41.11912.08322.05782.1310
H51.91860.97793.03212.1310

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 108.810 O2 C1 O3 122.121
O2 C1 H4 113.608 O3 C1 H4 124.272
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.315      
2 O -0.790      
3 O -0.587      
4 H -0.372      
5 H 0.435      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.466 1.452 0.000 3.758
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.203 -1.154 0.000
y -1.154 -17.702 0.000
z 0.000 0.000 -17.374
Traceless
 xyz
x 1.335 -1.154 0.000
y -1.154 -0.913 0.000
z 0.000 0.000 -0.422
Polar
3z2-r2-0.844
x2-y21.499
xy-1.154
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.998 0.144 0.000
y 0.144 3.643 0.000
z 0.000 0.000 2.600


<r2> (average value of r2) Å2
<r2> 38.526
(<r2>)1/2 6.207