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

using model chemistry: PBE1PBE/3-21G*

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 PBE1PBE/3-21G*
 hartrees
Energy at 0K-188.493299
Energy at 298.15K-188.496013
HF Energy-188.493299
Nuclear repulsion energy69.128599
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 PBE1PBE/3-21G*
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' 3521 3379 20.24 95.51 0.32 0.49
2 A' 3118 2992 46.87 101.34 0.28 0.44
3 A' 1795 1722 225.80 3.82 0.25 0.40
4 A' 1430 1373 1.54 11.88 0.69 0.81
5 A' 1342 1288 10.69 1.15 0.44 0.61
6 A' 1091 1047 227.87 2.82 0.18 0.30
7 A' 615 591 54.95 4.90 0.65 0.79
8 A" 1086 1042 6.21 1.90 0.75 0.86
9 A" 697 669 194.02 4.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7347.0 cm-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 7051.6 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 PBE1PBE/3-21G*
ABC
2.53133 0.38925 0.33737

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.431 0.000
O2 -1.042 -0.454 0.000
O3 1.178 0.123 0.000
H4 -0.412 1.443 0.000
H5 -0.683 -1.383 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36651.21781.09261.9375
O21.36652.29381.99830.9957
O31.21782.29382.06642.3940
H41.09261.99832.06642.8381
H51.93750.99572.39402.8381

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 109.202 O2 C1 O3 125.045
O2 C1 H4 108.185 O3 C1 H4 126.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.412      
2 O -0.557      
3 O -0.465      
4 H 0.230      
5 H 0.380      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.205 -0.539 0.000 1.320
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.168 -0.063 0.000
y -0.063 -12.178 0.000
z 0.000 0.000 -16.552
Traceless
 xyz
x -7.803 -0.063 0.000
y -0.063 7.182 0.000
z 0.000 0.000 0.621
Polar
3z2-r21.243
x2-y2-9.990
xy-0.063
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.747 0.088 0.000
y 0.088 2.567 0.000
z 0.000 0.000 0.878


<r2> (average value of r2) Å2
<r2> 37.896
(<r2>)1/2 6.156

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBE1PBE/3-21G*
 hartrees
Energy at 0K-188.482748
Energy at 298.15K 
HF Energy-188.482748
Nuclear repulsion energy68.989218
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 PBE1PBE/3-21G*
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' 3567 3423 24.61 116.52 0.31 0.47
2 A' 2984 2864 95.60 81.16 0.31 0.47
3 A' 1857 1783 190.49 5.25 0.16 0.28
4 A' 1468 1409 0.24 10.99 0.69 0.82
5 A' 1221 1172 283.28 7.84 0.73 0.84
6 A' 1128 1082 61.96 8.48 0.28 0.44
7 A' 654 628 9.04 0.94 0.73 0.84
8 A" 1075 1032 0.18 2.29 0.75 0.86
9 A" 491 471 124.64 3.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7222.3 cm-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 6932.0 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 PBE1PBE/3-21G*
ABC
2.84318 0.37850 0.33403

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.394 0.000
O2 -0.907 -0.633 0.000
O3 1.196 0.200 0.000
H4 -0.471 1.391 0.000
H5 -1.837 -0.294 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37021.21131.10251.9615
O21.37022.26212.07030.9899
O31.21132.26212.04803.0728
H41.10252.07032.04802.1687
H51.96150.98993.07282.1687

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 111.406 O2 C1 O3 122.275
O2 C1 H4 113.259 O3 C1 H4 124.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.440      
2 O -0.557      
3 O -0.441      
4 H 0.176      
5 H 0.382      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.693 1.717 0.000 4.072
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.016 -1.212 0.000
y -1.212 -17.368 0.000
z 0.000 0.000 -16.551
Traceless
 xyz
x 1.944 -1.212 0.000
y -1.212 -1.585 0.000
z 0.000 0.000 -0.359
Polar
3z2-r2-0.717
x2-y22.353
xy-1.212
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.481 0.116 0.000
y 0.116 1.980 0.000
z 0.000 0.000 0.871


<r2> (average value of r2) Å2
<r2> 38.285
(<r2>)1/2 6.187