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

using model chemistry: B3LYP/daug-cc-pVTZ

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 B3LYP/daug-cc-pVTZ
 hartrees
Energy at 0K-189.845417
Energy at 298.15K-189.848126
HF Energy-189.845417
Nuclear repulsion energy70.236705
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 B3LYP/daug-cc-pVTZ
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' 3716 3716 60.56 76.34 0.17 0.29
2 A' 3047 3047 39.91 121.50 0.25 0.40
3 A' 1811 1811 372.24 14.18 0.10 0.18
4 A' 1401 1401 2.47 4.67 0.64 0.78
5 A' 1298 1298 9.15 2.27 0.24 0.39
6 A' 1122 1122 261.47 2.27 0.27 0.42
7 A' 629 629 41.51 3.27 0.31 0.47
8 A" 1052 1052 2.02 1.10 0.75 0.86
9 A" 675 675 136.68 0.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7374.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7374.5 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 B3LYP/daug-cc-pVTZ
ABC
2.60276 0.40213 0.34831

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.028 -0.446 0.000
O3 1.159 0.117 0.000
H4 -0.383 1.448 0.000
H5 -0.660 -1.344 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34491.19771.09611.8839
O21.34492.25802.00090.9703
O31.19772.25802.03652.3322
H41.09612.00092.03652.8053
H51.88390.97032.33222.8053

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 107.822 O2 C1 O3 125.161
O2 C1 H4 109.694 O3 C1 H4 125.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.267      
2 O -0.684      
3 O -0.893      
4 H 0.999      
5 H 0.311      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.520 -0.274 0.000 1.544
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.330 -0.056 0.000
y -0.056 -13.000 0.000
z 0.000 0.000 -17.180
Traceless
 xyz
x -7.240 -0.056 0.000
y -0.056 6.755 0.000
z 0.000 0.000 0.485
Polar
3z2-r20.970
x2-y2-9.330
xy-0.056
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.100 0.109 0.000
y 0.109 3.636 0.000
z 0.000 0.000 2.449


<r2> (average value of r2) Å2
<r2> 37.374
(<r2>)1/2 6.113

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYP/daug-cc-pVTZ
 hartrees
Energy at 0K-189.839080
Energy at 298.15K 
HF Energy-189.839080
Nuclear repulsion energy70.033592
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 B3LYP/daug-cc-pVTZ
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' 3780 3780 58.74 107.44 0.20 0.33
2 A' 2962 2962 73.79 115.96 0.24 0.38
3 A' 1855 1855 309.05 17.17 0.16 0.27
4 A' 1412 1412 0.41 3.68 0.56 0.72
5 A' 1269 1269 309.45 1.66 0.58 0.74
6 A' 1105 1105 56.77 9.22 0.35 0.52
7 A' 660 660 9.25 0.40 0.46 0.63
8 A" 1031 1031 0.00 1.31 0.75 0.86
9 A" 531 531 83.00 0.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7302.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7302.8 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 B3LYP/daug-cc-pVTZ
ABC
2.90960 0.39023 0.34408

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.386 0.000
O2 -0.894 -0.628 0.000
O3 1.177 0.200 0.000
H4 -0.466 1.385 0.000
H5 -1.794 -0.278 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35161.19121.10231.9128
O21.35162.22982.05760.9652
O31.19122.22982.02563.0085
H41.10232.05762.02562.1281
H51.91280.96523.00852.1281

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 110.187 O2 C1 O3 122.417
O2 C1 H4 113.571 O3 C1 H4 124.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.216      
2 O -0.611      
3 O -0.857      
4 H 1.029      
5 H 0.224      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.607 1.521 0.000 3.914
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.137 -1.194 0.000
y -1.194 -17.592 0.000
z 0.000 0.000 -17.194
Traceless
 xyz
x 1.256 -1.194 0.000
y -1.194 -0.926 0.000
z 0.000 0.000 -0.330
Polar
3z2-r2-0.660
x2-y21.455
xy-1.194
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.582 0.131 0.000
y 0.131 3.368 0.000
z 0.000 0.000 2.471


<r2> (average value of r2) Å2
<r2> 37.867
(<r2>)1/2 6.154