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

using model chemistry: PBEPBE/6-31+G**

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 PBEPBE/6-31+G**
 hartrees
Energy at 0K-189.574888
Energy at 298.15K-189.577565
HF Energy-189.574888
Nuclear repulsion energy69.398640
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 PBEPBE/6-31+G**
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' 3609 3568 42.22 85.90 0.20 0.34
2 A' 3004 2970 43.04 137.27 0.29 0.45
3 A' 1767 1747 353.25 11.44 0.15 0.26
4 A' 1353 1337 1.14 7.52 0.70 0.82
5 A' 1252 1238 12.76 1.71 0.30 0.46
6 A' 1090 1078 235.59 2.59 0.35 0.52
7 A' 599 592 42.01 4.08 0.48 0.65
8 A" 1000 989 6.13 2.16 0.75 0.86
9 A" 684 677 143.67 0.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7179.2 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 7097.4 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 PBEPBE/6-31+G**
ABC
2.54252 0.39284 0.34027

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.425 0.000
O2 -1.044 -0.442 0.000
O3 1.175 0.108 0.000
H4 -0.384 1.464 0.000
H5 -0.660 -1.347 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35711.21681.10801.8911
O21.35712.28602.01710.9836
O31.21682.28602.06632.3416
H41.10802.01712.06632.8250
H51.89110.98362.34162.8250

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 106.697 O2 C1 O3 125.196
O2 C1 H4 109.412 O3 C1 H4 125.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.237      
2 O -0.348      
3 O -0.390      
4 H 0.149      
5 H 0.352      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.439 -0.359 0.000 1.483
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.621 -0.008 0.000
y -0.008 -13.003 0.000
z 0.000 0.000 -17.391
Traceless
 xyz
x -7.424 -0.008 0.000
y -0.008 7.003 0.000
z 0.000 0.000 0.420
Polar
3z2-r20.841
x2-y2-9.618
xy-0.008
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.152 0.108 0.000
y 0.108 3.427 0.000
z 0.000 0.000 2.027


<r2> (average value of r2) Å2
<r2> 38.080
(<r2>)1/2 6.171

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBEPBE/6-31+G**
 hartrees
Energy at 0K-189.567772
Energy at 298.15K 
HF Energy-189.567772
Nuclear repulsion energy69.211235
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 PBEPBE/6-31+G**
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' 3666 3624 34.47 139.65 0.23 0.38
2 A' 2900 2867 90.06 131.08 0.29 0.45
3 A' 1813 1792 282.30 20.28 0.22 0.36
4 A' 1371 1355 0.23 4.43 0.71 0.83
5 A' 1227 1213 297.18 3.19 0.75 0.86
6 A' 1076 1064 36.98 10.28 0.52 0.69
7 A' 629 622 8.99 0.76 0.73 0.84
8 A" 982 971 0.30 2.61 0.75 0.86
9 A" 541 535 94.67 0.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7102.6 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 7021.6 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 PBEPBE/6-31+G**
ABC
2.82679 0.38202 0.33654

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.390 0.000
O2 -0.908 -0.627 0.000
O3 1.193 0.190 0.000
H4 -0.463 1.405 0.000
H5 -1.812 -0.252 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36351.20951.11571.9229
O21.36352.25462.08010.9785
O31.20952.25462.05393.0378
H41.11572.08012.05392.1371
H51.92290.97853.03782.1371

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 109.271 O2 C1 O3 122.272
O2 C1 H4 113.695 O3 C1 H4 124.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.232      
2 O -0.335      
3 O -0.363      
4 H 0.127      
5 H 0.339      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.647 1.630 0.000 3.995
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.003 -1.264 0.000
y -1.264 -17.871 0.000
z 0.000 0.000 -17.407
Traceless
 xyz
x 1.636 -1.264 0.000
y -1.264 -1.166 0.000
z 0.000 0.000 -0.470
Polar
3z2-r2-0.940
x2-y21.868
xy-1.264
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.688 0.136 0.000
y 0.136 3.169 0.000
z 0.000 0.000 2.040


<r2> (average value of r2) Å2
<r2> 38.546
(<r2>)1/2 6.209