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

using model chemistry: B2PLYP/6-31G

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 B2PLYP/6-31G
 hartrees
Energy at 0K-189.462092
Energy at 298.15K-189.464779
HF Energy-189.341954
Nuclear repulsion energy68.556969
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 B2PLYP/6-31G
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' 3599 3599 34.27 90.43 0.30 0.47
2 A' 3190 3190 33.86 110.03 0.27 0.43
3 A' 1700 1700 244.97 4.74 0.25 0.40
4 A' 1420 1420 5.84 11.80 0.62 0.76
5 A' 1303 1303 8.49 1.21 0.64 0.78
6 A' 1068 1068 264.11 4.45 0.16 0.27
7 A' 601 601 47.93 6.31 0.63 0.78
8 A" 1047 1047 7.63 1.62 0.75 0.86
9 A" 683 683 218.43 3.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7305.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7305.1 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 B2PLYP/6-31G
ABC
2.50502 0.38115 0.33081

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.435 0.000
O2 -1.052 -0.454 0.000
O3 1.192 0.119 0.000
H4 -0.390 1.452 0.000
H5 -0.732 -1.383 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37771.23351.08881.9606
O21.37772.31632.01770.9829
O31.23352.31632.06892.4413
H41.08882.01772.06892.8559
H51.96060.98292.44132.8559

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 111.212 O2 C1 O3 124.923
O2 C1 H4 109.218 O3 C1 H4 125.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.372      
2 O -0.551      
3 O -0.389      
4 H 0.175      
5 H 0.393      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.273 -0.429 0.000 1.343
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.234 0.085 -0.001
y 0.085 -12.369 -0.002
z -0.001 -0.002 -16.955
Traceless
 xyz
x -8.572 0.085 -0.001
y 0.085 7.726 -0.002
z -0.001 -0.002 0.846
Polar
3z2-r21.693
x2-y2-10.865
xy0.085
xz-0.001
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.264 0.134 -0.000
y 0.134 2.719 0.000
z -0.000 0.000 1.055


<r2> (average value of r2) Å2
<r2> 38.778
(<r2>)1/2 6.227

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-189.452409
Energy at 298.15K 
HF Energy-189.332228
Nuclear repulsion energy68.462439
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 B2PLYP/6-31G
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' 3653 3653 33.82 124.65 0.30 0.46
2 A' 3063 3063 77.05 97.10 0.29 0.45
3 A' 1763 1763 195.32 6.72 0.15 0.26
4 A' 1450 1450 1.52 11.70 0.64 0.78
5 A' 1210 1210 285.20 7.66 0.71 0.83
6 A' 1083 1083 83.44 9.65 0.29 0.45
7 A' 636 636 10.82 1.81 0.71 0.83
8 A" 1027 1027 0.05 1.96 0.75 0.86
9 A" 504 504 143.47 3.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7193.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7193.9 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 B2PLYP/6-31G
ABC
2.80609 0.37167 0.32820

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.401 0.000
O2 -0.921 -0.631 0.000
O3 1.208 0.194 0.000
H4 -0.449 1.403 0.000
H5 -1.846 -0.316 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.38271.22531.09801.9804
O21.38272.28262.08730.9776
O31.22532.28262.05103.0961
H41.09802.08732.05102.2146
H51.98040.97763.09612.2146

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 112.954 O2 C1 O3 122.031
O2 C1 H4 114.096 O3 C1 H4 123.872
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.381      
2 O -0.545      
3 O -0.359      
4 H 0.134      
5 H 0.390      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.836 1.990 0.000 4.321
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.634 -1.287 -0.001
y -1.287 -17.861 -0.001
z -0.001 -0.001 -16.952
Traceless
 xyz
x 1.773 -1.287 -0.001
y -1.287 -1.568 -0.001
z -0.001 -0.001 -0.205
Polar
3z2-r2-0.410
x2-y22.228
xy-1.287
xz-0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.935 0.164 -0.000
y 0.164 2.221 0.000
z -0.000 0.000 1.056


<r2> (average value of r2) Å2
<r2> 39.077
(<r2>)1/2 6.251