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

using model chemistry: M06-2X/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 M06-2X/Def2TZVPP
 hartrees
Energy at 0K-189.771056
Energy at 298.15K-189.773788
HF Energy-189.771056
Nuclear repulsion energy70.575419
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 M06-2X/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' 3802 3802 83.44 63.85 0.22 0.36
2 A' 3104 3104 37.33 105.13 0.24 0.38
3 A' 1873 1873 397.37 9.32 0.19 0.32
4 A' 1417 1417 5.45 6.25 0.56 0.72
5 A' 1320 1320 22.84 1.30 0.30 0.46
6 A' 1163 1163 261.48 1.68 0.16 0.27
7 A' 645 645 48.43 3.25 0.46 0.63
8 A" 1077 1077 0.97 1.00 0.75 0.86
9 A" 677 677 149.37 0.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7539.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7539.2 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 M06-2X/Def2TZVPP
ABC
2.60827 0.40720 0.35221

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 -1.023 -0.441 0.000
O3 1.152 0.112 0.000
H4 -0.374 1.449 0.000
H5 -0.655 -1.336 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33761.19241.09481.8740
O21.33762.24411.99860.9674
O31.19242.24412.02932.3147
H41.09481.99862.02932.7989
H51.87400.96742.31472.7989

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 107.701 O2 C1 O3 124.900
O2 C1 H4 110.104 O3 C1 H4 124.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.255      
2 O -0.298      
3 O -0.302      
4 H 0.102      
5 H 0.243      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.504 -0.276 0.000 1.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.107 -0.082 0.000
y -0.082 -12.704 0.000
z 0.000 0.000 -16.997
Traceless
 xyz
x -7.256 -0.082 0.000
y -0.082 6.848 0.000
z 0.000 0.000 0.408
Polar
3z2-r20.816
x2-y2-9.403
xy-0.082
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.610 0.043 0.000
y 0.043 3.134 0.000
z 0.000 0.000 1.958


<r2> (average value of r2) Å2
<r2> 36.944
(<r2>)1/2 6.078

Conformer 2 (CS)

Jump to S1C1
Energy calculated at M06-2X/Def2TZVPP
 hartrees
Energy at 0K-189.763878
Energy at 298.15K 
HF Energy-189.763878
Nuclear repulsion energy70.356032
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 M06-2X/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' 3876 3876 89.82 80.06 0.23 0.38
2 A' 3026 3026 67.84 95.61 0.23 0.38
3 A' 1917 1917 340.26 11.03 0.20 0.34
4 A' 1436 1436 2.34 5.19 0.58 0.73
5 A' 1291 1291 355.86 2.24 0.67 0.80
6 A' 1144 1144 30.97 6.60 0.33 0.50
7 A' 675 675 9.86 0.84 0.56 0.72
8 A" 1059 1059 0.11 1.05 0.75 0.86
9 A" 517 517 90.80 0.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7470.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7470.6 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 M06-2X/Def2TZVPP
ABC
2.93710 0.39393 0.34734

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.383 0.000
O2 -0.890 -0.624 0.000
O3 1.171 0.198 0.000
H4 -0.462 1.383 0.000
H5 -1.787 -0.278 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34411.18571.10121.9059
O21.34412.21912.05210.9618
O31.18572.21912.01752.9967
H41.10122.05212.01752.1252
H51.90590.96182.99672.1252

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 110.390 O2 C1 O3 122.489
O2 C1 H4 113.741 O3 C1 H4 123.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.226      
2 O -0.250      
3 O -0.269      
4 H 0.072      
5 H 0.221      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.679 1.588 0.000 4.007
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.736 -1.222 0.000
y -1.222 -17.370 0.000
z 0.000 0.000 -16.994
Traceless
 xyz
x 1.446 -1.222 0.000
y -1.222 -1.004 0.000
z 0.000 0.000 -0.441
Polar
3z2-r2-0.882
x2-y21.633
xy-1.222
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.054 0.094 0.000
y 0.094 2.814 0.000
z 0.000 0.000 1.952


<r2> (average value of r2) Å2
<r2> 37.449
(<r2>)1/2 6.120