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

using model chemistry: wB97X-D/6-311G**

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 wB97X-D/6-311G**
 hartrees
Energy at 0K-189.755741
Energy at 298.15K-189.758488
HF Energy-189.755741
Nuclear repulsion energy70.525283
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 wB97X-D/6-311G**
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' 3827 3661 62.36 66.76 0.29 0.45
2 A' 3075 2942 52.66 107.24 0.27 0.43
3 A' 1875 1793 364.64 5.74 0.27 0.42
4 A' 1422 1360 5.01 8.64 0.60 0.75
5 A' 1331 1273 14.35 0.58 0.56 0.72
6 A' 1166 1116 255.97 1.97 0.18 0.30
7 A' 644 616 52.20 3.98 0.58 0.73
8 A" 1074 1027 0.96 1.37 0.75 0.86
9 A" 704 673 158.48 1.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7558.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 7230.1 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 wB97X-D/6-311G**
ABC
2.61060 0.40629 0.35157

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 -1.025 -0.440 0.000
O3 1.154 0.111 0.000
H4 -0.382 1.449 0.000
H5 -0.650 -1.330 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33781.19441.09781.8663
O21.33782.24721.99520.9656
O31.19442.24722.03712.3084
H41.09781.99522.03712.7915
H51.86630.96562.30842.7915

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 107.137 O2 C1 O3 125.018
O2 C1 H4 109.612 O3 C1 H4 125.370
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.263      
2 O -0.303      
3 O -0.330      
4 H 0.109      
5 H 0.261      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.437 -0.353 0.000 1.480
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.889 -0.115 0.000
y -0.115 -12.483 0.000
z 0.000 0.000 -16.649
Traceless
 xyz
x -7.323 -0.115 0.000
y -0.115 6.786 0.000
z 0.000 0.000 0.537
Polar
3z2-r21.075
x2-y2-9.406
xy-0.115
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.167 0.030 0.000
y 0.030 2.828 0.000
z 0.000 0.000 1.481


<r2> (average value of r2) Å2
<r2> 36.816
(<r2>)1/2 6.068

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-189.747436
Energy at 298.15K 
HF Energy-189.747436
Nuclear repulsion energy70.292610
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 wB97X-D/6-311G**
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' 3894 3725 67.23 77.80 0.29 0.45
2 A' 2970 2841 95.21 101.69 0.27 0.42
3 A' 1919 1835 309.00 7.60 0.21 0.35
4 A' 1442 1379 1.90 6.89 0.64 0.78
5 A' 1300 1244 346.40 3.57 0.60 0.75
6 A' 1140 1091 33.11 6.62 0.45 0.62
7 A' 675 646 11.14 0.94 0.66 0.79
8 A" 1057 1011 0.62 1.72 0.75 0.86
9 A" 529 506 96.77 1.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7462.7 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 7138.0 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 wB97X-D/6-311G**
ABC
2.93672 0.39290 0.34654

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.381 0.000
O2 -0.892 -0.624 0.000
O3 1.173 0.198 0.000
H4 -0.466 1.384 0.000
H5 -1.783 -0.266 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34421.18751.10591.8969
O21.34422.22322.05340.9603
O31.18752.22322.02322.9926
H41.10592.05342.02322.1117
H51.89690.96032.99262.1117

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 109.675 O2 C1 O3 122.712
O2 C1 H4 113.515 O3 C1 H4 123.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.259      
2 O -0.285      
3 O -0.301      
4 H 0.070      
5 H 0.257      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.671 1.590 0.000 4.001
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.413 -1.264 0.000
y -1.264 -17.179 0.000
z 0.000 0.000 -16.653
Traceless
 xyz
x 1.503 -1.264 0.000
y -1.264 -1.146 0.000
z 0.000 0.000 -0.357
Polar
3z2-r2-0.713
x2-y21.766
xy-1.264
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.708 0.070 0.000
y 0.070 2.394 0.000
z 0.000 0.000 1.478


<r2> (average value of r2) Å2
<r2> 37.320
(<r2>)1/2 6.109