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

using model chemistry: HF/LANL2DZ

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 HF/LANL2DZ
 hartrees
Energy at 0K-188.705824
Energy at 298.15K-188.708571
HF Energy-188.705824
Nuclear repulsion energy69.859651
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 HF/LANL2DZ
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' 4031 3627 102.78 66.41 0.30 0.46
2 A' 3400 3060 33.62 83.18 0.25 0.41
3 A' 1872 1685 478.36 9.90 0.24 0.39
4 A' 1519 1367 7.30 9.16 0.60 0.75
5 A' 1381 1243 21.35 1.23 0.62 0.76
6 A' 1183 1065 335.69 4.18 0.16 0.27
7 A' 649 584 71.27 5.03 0.61 0.76
8 A" 1161 1044 0.53 1.12 0.75 0.86
9 A" 680 612 310.56 1.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7937.5 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 7143.0 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 HF/LANL2DZ
ABC
2.57535 0.39669 0.34374

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.430 0.000
O2 -1.025 -0.450 0.000
O3 1.169 0.119 0.000
H4 -0.373 1.439 0.000
H5 -0.772 -1.372 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35131.20951.07541.9609
O21.35132.26641.99820.9565
O31.20952.26642.02982.4473
H41.07541.99822.02982.8392
H51.96090.95652.44732.8392

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 115.295 O2 C1 O3 124.426
O2 C1 H4 110.339 O3 C1 H4 125.235
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.317      
2 O -0.580      
3 O -0.382      
4 H 0.209      
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
  -1.718 -0.174 0.000 1.727
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.575 0.049 0.000
y 0.049 -11.870 0.000
z 0.000 0.000 -17.072
Traceless
 xyz
x -10.104 0.049 0.000
y 0.049 8.954 0.000
z 0.000 0.000 1.150
Polar
3z2-r22.300
x2-y2-12.705
xy0.049
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.967 -0.023 0.000
y -0.023 2.287 0.000
z 0.000 0.000 1.109


<r2> (average value of r2) Å2
<r2> 38.010
(<r2>)1/2 6.165

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-188.694924
Energy at 298.15K 
HF Energy-188.694924
Nuclear repulsion energy69.697924
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 HF/LANL2DZ
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' 4081 3672 110.26 83.42 0.30 0.46
2 A' 3282 2953 71.07 78.59 0.29 0.45
3 A' 1931 1738 387.49 14.97 0.18 0.31
4 A' 1544 1389 2.88 8.36 0.69 0.81
5 A' 1287 1158 444.81 5.58 0.59 0.75
6 A' 1174 1057 50.76 6.72 0.28 0.43
7 A' 685 616 10.96 1.60 0.64 0.78
8 A" 1135 1022 1.21 1.30 0.75 0.86
9 A" 464 418 192.50 2.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7791.6 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 7011.6 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 HF/LANL2DZ
ABC
2.94703 0.38350 0.33934

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.393 0.000
O2 -0.903 -0.621 0.000
O3 1.186 0.199 0.000
H4 -0.439 1.384 0.000
H5 -1.823 -0.376 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35781.20161.08371.9790
O21.35782.24412.05800.9524
O31.20162.24412.01073.0638
H41.08372.05802.01072.2395
H51.97900.95243.06382.2395

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 116.792 O2 C1 O3 122.405
O2 C1 H4 114.434 O3 C1 H4 123.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.304      
2 O -0.562      
3 O -0.334      
4 H 0.173      
5 H 0.420      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.525 2.446 0.000 5.144
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.326 -1.549 0.000
y -1.549 -17.862 0.000
z 0.000 0.000 -17.072
Traceless
 xyz
x 1.141 -1.549 0.000
y -1.549 -1.163 0.000
z 0.000 0.000 0.023
Polar
3z2-r20.046
x2-y21.536
xy-1.549
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.536 0.064 0.000
y 0.064 1.891 0.000
z 0.000 0.000 1.114


<r2> (average value of r2) Å2
<r2> 38.349
(<r2>)1/2 6.193