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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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 PBEPBEultrafine/Def2TZVPP
 hartrees
Energy at 0K-189.647347
Energy at 298.15K-189.650030
HF Energy-189.647347
Nuclear repulsion energy69.728254
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 PBEPBEultrafine/Def2TZVPP
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' 3604 3604 39.34 86.50 0.23 0.37
2 A' 2963 2963 48.93 131.90 0.25 0.41
3 A' 1765 1765 315.09 8.51 0.16 0.27
4 A' 1353 1353 1.17 7.72 0.64 0.78
5 A' 1262 1262 7.55 0.90 0.25 0.40
6 A' 1081 1081 226.42 2.13 0.34 0.51
7 A' 605 605 39.31 4.36 0.45 0.62
8 A" 1006 1006 4.17 1.15 0.75 0.86
9 A" 682 682 125.75 1.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7161.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7161.2 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 PBEPBEultrafine/Def2TZVPP
ABC
2.57242 0.39616 0.34330

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 -1.038 -0.447 0.000
O3 1.168 0.116 0.000
H4 -0.392 1.457 0.000
H5 -0.649 -1.346 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35361.20721.10661.8838
O21.35362.27612.01060.9796
O31.20722.27612.05702.3322
H41.10662.01062.05702.8151
H51.88380.97962.33222.8151

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 106.581 O2 C1 O3 125.358
O2 C1 H4 109.209 O3 C1 H4 125.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.182      
2 O -0.216      
3 O -0.257      
4 H 0.075      
5 H 0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.441 -0.383 0.000 1.491
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.929 -0.024 0.000
y -0.024 -13.063 0.000
z 0.000 0.000 -17.117
Traceless
 xyz
x -6.839 -0.024 0.000
y -0.024 6.460 0.000
z 0.000 0.000 0.379
Polar
3z2-r20.759
x2-y2-8.866
xy-0.024
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.868 0.108 0.000
y 0.108 3.483 0.000
z 0.000 0.000 2.049


<r2> (average value of r2) Å2
<r2> 37.657
(<r2>)1/2 6.137

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBEPBEultrafine/Def2TZVPP
 hartrees
Energy at 0K-189.641096
Energy at 298.15K 
HF Energy-189.641096
Nuclear repulsion energy69.540038
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 PBEPBEultrafine/Def2TZVPP
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' 3669 3669 34.45 128.79 0.25 0.40
2 A' 2867 2867 90.82 119.86 0.25 0.40
3 A' 1811 1811 254.19 13.95 0.22 0.36
4 A' 1362 1362 0.11 6.04 0.60 0.75
5 A' 1232 1232 274.87 3.59 0.74 0.85
6 A' 1076 1076 46.85 8.39 0.46 0.63
7 A' 636 636 8.63 0.54 0.69 0.82
8 A" 988 988 0.11 1.49 0.75 0.86
9 A" 543 543 77.74 1.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7090.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7090.9 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 PBEPBEultrafine/Def2TZVPP
ABC
2.85807 0.38528 0.33951

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.387 0.000
O2 -0.901 -0.631 0.000
O3 1.185 0.198 0.000
H4 -0.474 1.396 0.000
H5 -1.801 -0.258 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35991.20041.11411.9128
O21.35992.24542.07130.9743
O31.20042.24542.04633.0209
H41.11412.07132.04632.1196
H51.91280.97433.02092.1196

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 108.939 O2 C1 O3 122.442
O2 C1 H4 113.316 O3 C1 H4 124.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.164      
2 O -0.174      
3 O -0.229      
4 H 0.040      
5 H 0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.482 1.407 0.000 3.755
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.826 -1.104 0.000
y -1.104 -17.553 0.000
z 0.000 0.000 -17.117
Traceless
 xyz
x 1.509 -1.104 0.000
y -1.104 -1.082 0.000
z 0.000 0.000 -0.427
Polar
3z2-r2-0.854
x2-y21.727
xy-1.104
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.485 0.138 0.000
y 0.138 3.082 0.000
z 0.000 0.000 2.042


<r2> (average value of r2) Å2
<r2> 38.134
(<r2>)1/2 6.175