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

using model chemistry: wB97X-D/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-189.780337
Energy at 298.15K-189.783064
HF Energy-189.780337
Nuclear repulsion energy70.541188
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/daug-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' 3806 3806 65.10 68.05 0.16 0.28
2 A' 3076 3076 39.95 110.36 0.24 0.39
3 A' 1849 1849 390.67 13.87 0.09 0.17
4 A' 1411 1411 3.27 4.41 0.59 0.74
5 A' 1321 1321 16.24 2.43 0.20 0.33
6 A' 1155 1155 258.10 2.26 0.22 0.36
7 A' 640 640 45.47 2.82 0.30 0.46
8 A" 1068 1068 1.81 0.99 0.75 0.86
9 A" 682 682 138.66 0.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7504.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7504.1 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/daug-cc-pVTZ
ABC
2.61440 0.40632 0.35166

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.025 -0.439 0.000
O3 1.154 0.110 0.000
H4 -0.374 1.449 0.000
H5 -0.657 -1.332 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33691.19451.09561.8700
O21.33692.24681.99700.9653
O31.19452.24682.03172.3144
H41.09561.99702.03172.7948
H51.87000.96532.31442.7948

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 107.539 O2 C1 O3 125.045
O2 C1 H4 109.973 O3 C1 H4 124.982
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.440      
2 O -0.844      
3 O -1.079      
4 H 1.079      
5 H 0.404      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.558 -0.272 0.000 1.582
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.052 -0.028 0.000
y -0.028 -12.754 0.000
z 0.000 0.000 -16.993
Traceless
 xyz
x -7.178 -0.028 0.000
y -0.028 6.769 0.000
z 0.000 0.000 0.410
Polar
3z2-r20.819
x2-y2-9.298
xy-0.028
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.001 0.084 0.000
y 0.084 3.520 0.000
z 0.000 0.000 2.423


<r2> (average value of r2) Å2
<r2> 36.975
(<r2>)1/2 6.081

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/daug-cc-pVTZ
 hartrees
Energy at 0K-189.773753
Energy at 298.15K 
HF Energy-189.773753
Nuclear repulsion energy70.321454
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/daug-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' 3873 3873 70.05 87.69 0.19 0.32
2 A' 2985 2985 72.05 108.07 0.23 0.38
3 A' 1894 1894 333.33 15.18 0.14 0.25
4 A' 1426 1426 0.88 3.71 0.52 0.68
5 A' 1293 1293 331.66 0.91 0.72 0.84
6 A' 1137 1137 41.04 8.82 0.29 0.45
7 A' 672 672 9.76 0.54 0.40 0.57
8 A" 1047 1047 0.01 1.14 0.75 0.86
9 A" 536 536 84.89 0.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7431.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7431.4 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/daug-cc-pVTZ
ABC
2.93356 0.39353 0.34698

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.383 0.000
O2 -0.892 -0.622 0.000
O3 1.173 0.196 0.000
H4 -0.461 1.384 0.000
H5 -1.786 -0.271 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34371.18761.10241.9017
O21.34372.22072.05200.9603
O31.18762.22072.02062.9951
H41.10242.05202.02062.1200
H51.90170.96032.99512.1200

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 110.152 O2 C1 O3 122.517
O2 C1 H4 113.680 O3 C1 H4 123.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.354      
2 O -0.747      
3 O -1.048      
4 H 1.139      
5 H 0.302      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.664 1.523 0.000 3.968
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.846 -1.204 0.000
y -1.204 -17.330 0.000
z 0.000 0.000 -17.007
Traceless
 xyz
x 1.322 -1.204 0.000
y -1.204 -0.903 0.000
z 0.000 0.000 -0.419
Polar
3z2-r2-0.839
x2-y21.484
xy-1.204
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.411 0.112 0.000
y 0.112 3.280 0.000
z 0.000 0.000 2.444


<r2> (average value of r2) Å2
<r2> 37.488
(<r2>)1/2 6.123