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

using model chemistry: B3PW91/6-311+G(3df,2p)

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 B3PW91/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.763254
Energy at 298.15K-189.765976
HF Energy-189.763254
Nuclear repulsion energy70.459189
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 B3PW91/6-311+G(3df,2p)
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' 3770 3609 61.10 70.13 0.19 0.32
2 A' 3052 2922 41.50 114.13 0.25 0.40
3 A' 1836 1758 371.75 11.86 0.13 0.23
4 A' 1401 1341 2.53 4.74 0.61 0.76
5 A' 1304 1249 14.23 1.98 0.23 0.37
6 A' 1137 1088 250.41 2.15 0.25 0.40
7 A' 631 604 44.79 3.18 0.34 0.51
8 A" 1055 1010 1.80 0.99 0.75 0.86
9 A" 683 654 137.49 0.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7434.5 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 7117.0 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 B3PW91/6-311+G(3df,2p)
ABC
2.61330 0.40517 0.35078

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.026 -0.440 0.000
O3 1.155 0.112 0.000
H4 -0.378 1.449 0.000
H5 -0.655 -1.334 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33841.19531.09781.8712
O21.33842.25011.99780.9678
O31.19532.25012.03502.3164
H41.09781.99782.03502.7972
H51.87120.96782.31642.7972

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 107.372 O2 C1 O3 125.165
O2 C1 H4 109.784 O3 C1 H4 125.051
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.693      
2 O -0.438      
3 O -0.609      
4 H 0.129      
5 H 0.225      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.530 -0.290 0.000 1.557
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.126 -0.048 0.000
y -0.048 -12.805 0.000
z 0.000 0.000 -17.027
Traceless
 xyz
x -7.210 -0.048 0.000
y -0.048 6.772 0.000
z 0.000 0.000 0.439
Polar
3z2-r20.877
x2-y2-9.321
xy-0.048
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.959 0.101 0.000
y 0.101 3.442 0.000
z 0.000 0.000 2.276


<r2> (average value of r2) Å2
<r2> 37.073
(<r2>)1/2 6.089

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3PW91/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.756813
Energy at 298.15K 
HF Energy-189.756813
Nuclear repulsion energy70.247072
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 B3PW91/6-311+G(3df,2p)
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' 3836 3672 62.48 97.21 0.21 0.35
2 A' 2963 2836 76.69 109.02 0.25 0.40
3 A' 1881 1801 310.97 15.11 0.18 0.31
4 A' 1414 1354 0.38 3.76 0.56 0.72
5 A' 1276 1222 323.04 1.43 0.74 0.85
6 A' 1120 1073 36.91 8.58 0.36 0.53
7 A' 664 636 9.37 0.53 0.47 0.64
8 A" 1036 992 0.00 1.28 0.75 0.86
9 A" 540 517 84.34 0.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7364.9 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 7050.5 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 B3PW91/6-311+G(3df,2p)
ABC
2.92842 0.39271 0.34627

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.383 0.000
O2 -0.892 -0.624 0.000
O3 1.174 0.197 0.000
H4 -0.466 1.384 0.000
H5 -1.787 -0.269 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34501.18851.10471.9024
O21.34502.22322.05280.9628
O31.18852.22322.02452.9976
H41.10472.05282.02452.1165
H51.90240.96282.99762.1165

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 109.940 O2 C1 O3 122.570
O2 C1 H4 113.499 O3 C1 H4 123.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.674      
2 O -0.429      
3 O -0.580      
4 H 0.113      
5 H 0.222      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.634 1.518 0.000 3.939
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.903 -1.213 0.000
y -1.213 -17.414 0.000
z 0.000 0.000 -17.030
Traceless
 xyz
x 1.319 -1.213 0.000
y -1.213 -0.948 0.000
z 0.000 0.000 -0.371
Polar
3z2-r2-0.743
x2-y21.511
xy-1.213
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.396 0.127 0.000
y 0.127 3.191 0.000
z 0.000 0.000 2.288


<r2> (average value of r2) Å2
<r2> 37.577
(<r2>)1/2 6.130