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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-189.573326
Energy at 298.15K-189.576019
HF Energy-189.573326
Nuclear repulsion energy69.673288
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/6-31G(2df,p)
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' 3603 3566 30.09 79.24 0.27 0.43
2 A' 2959 2929 53.59 105.29 0.29 0.45
3 A' 1795 1776 265.35 6.32 0.14 0.25
4 A' 1363 1349 1.70 9.67 0.68 0.81
5 A' 1277 1264 7.60 1.20 0.18 0.30
6 A' 1091 1080 198.33 2.01 0.26 0.41
7 A' 603 596 41.66 4.15 0.50 0.67
8 A" 1014 1003 2.53 2.18 0.75 0.86
9 A" 699 692 116.12 1.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7201.8 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 7127.7 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/6-31G(2df,p)
ABC
2.57020 0.39556 0.34280

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 -1.040 -0.446 0.000
O3 1.169 0.115 0.000
H4 -0.400 1.457 0.000
H5 -0.635 -1.339 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35441.20891.11021.8720
O21.35442.27892.00790.9808
O31.20892.27892.06562.3168
H41.11022.00792.06562.8064
H51.87200.98082.31682.8064

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 105.460 O2 C1 O3 125.422
O2 C1 H4 108.711 O3 C1 H4 125.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.136      
2 O -0.296      
3 O -0.257      
4 H 0.118      
5 H 0.299      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.347 -0.456 0.000 1.422
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.950 -0.071 0.000
y -0.071 -12.801 0.000
z 0.000 0.000 -16.587
Traceless
 xyz
x -6.256 -0.071 0.000
y -0.071 5.968 0.000
z 0.000 0.000 0.288
Polar
3z2-r20.577
x2-y2-8.149
xy-0.071
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.319 0.110 0.000
y 0.110 3.215 0.000
z 0.000 0.000 1.703


<r2> (average value of r2) Å2
<r2> 37.309
(<r2>)1/2 6.108

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBEPBEultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-189.566704
Energy at 298.15K 
HF Energy-189.566704
Nuclear repulsion energy69.486427
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/6-31G(2df,p)
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' 3666 3628 27.21 111.71 0.28 0.44
2 A' 2858 2829 92.34 89.08 0.29 0.45
3 A' 1840 1821 217.85 9.34 0.18 0.31
4 A' 1380 1366 0.22 7.87 0.62 0.77
5 A' 1243 1231 263.98 3.56 0.75 0.86
6 A' 1095 1083 30.30 9.01 0.38 0.56
7 A' 636 629 7.20 0.45 0.70 0.82
8 A" 999 988 0.08 2.61 0.75 0.86
9 A" 547 542 73.66 2.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7131.7 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 7058.2 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 PBEPBEultrafine/6-31G(2df,p)
ABC
2.84864 0.38498 0.33915

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.387 0.000
O2 -0.903 -0.630 0.000
O3 1.187 0.196 0.000
H4 -0.479 1.397 0.000
H5 -1.799 -0.246 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35921.20261.11821.9072
O21.35922.24692.07070.9753
O31.20262.24692.05413.0190
H41.11822.07072.05412.1082
H51.90720.97533.01902.1082

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 108.451 O2 C1 O3 122.466
O2 C1 H4 113.049 O3 C1 H4 124.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.130      
2 O -0.295      
3 O -0.222      
4 H 0.084      
5 H 0.303      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.332 1.256 0.000 3.561
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.160 -1.056 0.000
y -1.056 -17.015 0.000
z 0.000 0.000 -16.608
Traceless
 xyz
x 1.652 -1.056 0.000
y -1.056 -1.131 0.000
z 0.000 0.000 -0.521
Polar
3z2-r2-1.042
x2-y21.856
xy-1.056
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.993 0.123 0.000
y 0.123 2.724 0.000
z 0.000 0.000 1.701


<r2> (average value of r2) Å2
<r2> 37.804
(<r2>)1/2 6.148