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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 no CS 1A'

Conformer 1 (CS)

Jump to S1C2
Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ
 hartrees
Energy at 0K-189.723405
Energy at 298.15K 
HF Energy-189.505069
Nuclear repulsion energy70.272171
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=FULLultrafine/cc-pVTZ
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' 3749 3582 63.25 67.28 0.24 0.38
2 A' 3093 2955 43.95 113.58 0.26 0.41
3 A' 1816 1735 320.45 7.73 0.21 0.35
4 A' 1417 1354 2.15 7.46 0.53 0.70
5 A' 1315 1256 9.63 0.99 0.31 0.47
6 A' 1131 1081 249.27 2.30 0.18 0.31
7 A' 631 603 43.75 3.86 0.47 0.64
8 A" 1066 1019 1.90 1.05 0.75 0.86
9 A" 688 658 138.93 1.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7453.0 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 7120.6 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 B2PLYP=FULLultrafine/cc-pVTZ
ABC
2.60980 0.40233 0.34859

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.030 -0.442 0.000
O3 1.159 0.113 0.000
H4 -0.380 1.444 0.000
H5 -0.651 -1.334 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34381.19921.09181.8715
O21.34382.25841.99540.9686
O31.19922.25842.03512.3172
H41.09181.99542.03512.7912
H51.87150.96862.31722.7912

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 106.935 O2 C1 O3 125.161
O2 C1 H4 109.584 O3 C1 H4 125.256
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.236      
2 O -0.250      
3 O -0.289      
4 H 0.076      
5 H 0.227      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.437 -0.308 0.000 1.470
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.913 -0.088 0.000
y -0.088 -12.849 -0.001
z 0.000 -0.001 -16.942
Traceless
 xyz
x -7.018 -0.088 0.000
y -0.088 6.578 -0.001
z 0.000 -0.001 0.439
Polar
3z2-r20.878
x2-y2-9.064
xy-0.088
xz0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.531 0.074 -0.000
y 0.074 3.142 0.000
z -0.000 0.000 1.838


<r2> (average value of r2) Å2
<r2> 37.161
(<r2>)1/2 6.096

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ
 hartrees
Energy at 0K-189.716281
Energy at 298.15K 
HF Energy-189.497735
Nuclear repulsion energy70.065099
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=FULLultrafine/cc-pVTZ
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' 3818 3648 61.90 91.49 0.25 0.39
2 A' 3002 2868 82.45 107.21 0.25 0.40
3 A' 1860 1777 261.16 9.85 0.22 0.36
4 A' 1433 1369 0.28 6.83 0.54 0.70
5 A' 1284 1227 306.84 2.49 0.73 0.84
6 A' 1121 1071 48.44 7.51 0.37 0.54
7 A' 663 634 9.83 0.85 0.55 0.71
8 A" 1046 1000 0.05 1.31 0.75 0.86
9 A" 533 509 84.77 1.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7379.9 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 7050.8 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=FULLultrafine/cc-pVTZ
ABC
2.92151 0.39013 0.34417

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.384 0.000
O2 -0.896 -0.626 0.000
O3 1.178 0.197 0.000
H4 -0.465 1.380 0.000
H5 -1.788 -0.260 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35011.19251.09861.9002
O21.35012.23142.05100.9632
O31.19252.23142.02383.0005
H41.09862.05102.02382.1069
H51.90020.96323.00052.1069

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 109.317 O2 C1 O3 122.588
O2 C1 H4 113.373 O3 C1 H4 124.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.227      
2 O -0.207      
3 O -0.259      
4 H 0.031      
5 H 0.208      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.546 1.524 0.000 3.859
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.733 -1.210 0.001
y -1.210 -17.365 -0.002
z 0.001 -0.002 -16.936
Traceless
 xyz
x 1.418 -1.210 0.001
y -1.210 -1.031 -0.002
z 0.001 -0.002 -0.387
Polar
3z2-r2-0.774
x2-y21.632
xy-1.210
xz0.001
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.060 0.099 -0.000
y 0.099 2.778 0.000
z -0.000 0.000 1.831


<r2> (average value of r2) Å2
<r2> 37.651
(<r2>)1/2 6.136