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

using model chemistry: BLYP/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 BLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.809862
Energy at 298.15K-189.812533
HF Energy-189.809862
Nuclear repulsion energy69.509375
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 BLYP/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' 3583 3563 40.23 86.99 0.19 0.32
2 A' 2955 2939 43.71 134.07 0.27 0.42
3 A' 1738 1729 334.61 13.50 0.12 0.22
4 A' 1360 1352 1.31 5.40 0.69 0.81
5 A' 1249 1243 2.64 1.75 0.29 0.44
6 A' 1055 1049 248.98 2.61 0.38 0.55
7 A' 602 599 34.56 4.05 0.34 0.51
8 A" 1002 997 3.79 1.20 0.75 0.86
9 A" 667 663 126.03 0.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7105.5 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 7066.4 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 BLYP/6-311+G(3df,2p)
ABC
2.56485 0.39287 0.34069

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.425 0.000
O2 -1.039 -0.456 0.000
O3 1.170 0.126 0.000
H4 -0.398 1.454 0.000
H5 -0.655 -1.359 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36221.20811.10351.9000
O21.36222.28462.01510.9805
O31.20812.28462.05532.3528
H41.10352.01512.05532.8245
H51.90000.98052.35282.8245

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 107.271 O2 C1 O3 125.353
O2 C1 H4 109.177 O3 C1 H4 125.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.537      
2 O -0.409      
3 O -0.530      
4 H 0.154      
5 H 0.248      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.444 -0.291 0.000 1.473
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.491 -0.098 0.000
y -0.098 -13.239 0.000
z 0.000 0.000 -17.379
Traceless
 xyz
x -7.182 -0.098 0.000
y -0.098 6.696 0.000
z 0.000 0.000 0.486
Polar
3z2-r20.972
x2-y2-9.252
xy-0.098
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.300 0.159 0.000
y 0.159 3.768 0.000
z 0.000 0.000 2.420


<r2> (average value of r2) Å2
<r2> 38.072
(<r2>)1/2 6.170

Conformer 2 (CS)

Jump to S1C1
Energy calculated at BLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.803917
Energy at 298.15K 
HF Energy-189.803917
Nuclear repulsion energy69.332396
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 BLYP/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' 3638 3618 32.88 139.74 0.23 0.37
2 A' 2863 2847 82.27 124.69 0.26 0.42
3 A' 1782 1772 267.50 20.48 0.20 0.34
4 A' 1367 1359 0.29 3.58 0.64 0.78
5 A' 1222 1215 259.45 3.80 0.54 0.70
6 A' 1043 1037 73.63 9.63 0.47 0.64
7 A' 632 628 9.01 0.41 0.57 0.73
8 A" 983 978 0.13 1.62 0.75 0.86
9 A" 535 532 77.76 1.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7032.3 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 6993.6 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 BLYP/6-311+G(3df,2p)
ABC
2.84585 0.38253 0.33720

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.391 0.000
O2 -0.901 -0.638 0.000
O3 1.187 0.206 0.000
H4 -0.477 1.394 0.000
H5 -1.808 -0.278 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36841.20161.11041.9284
O21.36842.25262.07580.9758
O31.20162.25262.04513.0344
H41.11042.07582.04512.1371
H51.92840.97583.03442.1371

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 109.557 O2 C1 O3 122.320
O2 C1 H4 113.331 O3 C1 H4 124.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.521      
2 O -0.397      
3 O -0.499      
4 H 0.136      
5 H 0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.497 1.490 0.000 3.801
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.315 -1.176 0.000
y -1.176 -17.836 0.000
z 0.000 0.000 -17.380
Traceless
 xyz
x 1.294 -1.176 0.000
y -1.176 -0.989 0.000
z 0.000 0.000 -0.305
Polar
3z2-r2-0.610
x2-y21.521
xy-1.176
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.851 0.174 0.000
y 0.174 3.476 0.000
z 0.000 0.000 2.435


<r2> (average value of r2) Å2
<r2> 38.538
(<r2>)1/2 6.208