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

using model chemistry: wB97X-D/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-189.779937
Energy at 298.15K-189.782671
HF Energy-189.779937
Nuclear repulsion energy70.539163
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/aug-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 3640 64.83 66.85 0.17 0.28
2 A' 3078 2944 39.63 110.84 0.24 0.39
3 A' 1849 1769 391.95 13.20 0.11 0.19
4 A' 1411 1350 3.25 4.41 0.57 0.73
5 A' 1321 1263 16.31 2.35 0.19 0.32
6 A' 1155 1105 258.70 2.29 0.21 0.35
7 A' 640 612 45.60 2.86 0.30 0.46
8 A" 1067 1021 1.77 0.96 0.75 0.86
9 A" 681 651 139.21 0.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7503.3 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 7177.7 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/aug-cc-pVTZ
ABC
2.61400 0.40631 0.35165

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-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
C11.33691.19461.09551.8701
O21.33692.24681.99700.9654
O31.19462.24682.03172.3145
H41.09551.99702.03172.7949
H51.87010.96542.31452.7949

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 107.544 O2 C1 O3 125.038
O2 C1 H4 109.977 O3 C1 H4 124.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.164      
2 O -0.262      
3 O -0.536      
4 H 0.444      
5 H 0.190      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.560 -0.270 0.000 1.583
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.078 -0.030 0.000
y -0.030 -12.751 0.000
z 0.000 0.000 -16.987
Traceless
 xyz
x -7.209 -0.030 0.000
y -0.030 6.782 0.000
z 0.000 0.000 0.428
Polar
3z2-r20.855
x2-y2-9.327
xy-0.030
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.992 0.082 0.000
y 0.082 3.502 0.000
z 0.000 0.000 2.394


<r2> (average value of r2) Å2
<r2> 36.980
(<r2>)1/2 6.081

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/aug-cc-pVTZ
 hartrees
Energy at 0K-189.773359
Energy at 298.15K 
HF Energy-189.773359
Nuclear repulsion energy70.320095
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/aug-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 3705 69.97 86.98 0.19 0.32
2 A' 2987 2857 71.39 108.85 0.23 0.38
3 A' 1894 1811 334.33 14.68 0.16 0.27
4 A' 1427 1365 0.88 3.68 0.51 0.68
5 A' 1292 1236 332.83 0.96 0.73 0.85
6 A' 1137 1088 40.75 8.82 0.29 0.45
7 A' 671 642 9.80 0.54 0.40 0.57
8 A" 1047 1002 0.01 1.09 0.75 0.86
9 A" 536 512 84.62 0.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7432.2 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 7109.6 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 wB97X-D/aug-cc-pVTZ
ABC
2.93340 0.39352 0.34697

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-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
C11.34371.18771.10231.9018
O21.34372.22072.05190.9603
O31.18772.22072.02052.9952
H41.10232.05192.02052.1200
H51.90180.96032.99522.1200

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 110.151 O2 C1 O3 122.512
O2 C1 H4 113.681 O3 C1 H4 123.807
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.202      
2 O -0.272      
3 O -0.536      
4 H 0.420      
5 H 0.185      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.667 1.529 0.000 3.973
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.862 -1.208 0.000
y -1.208 -17.336 0.000
z 0.000 0.000 -16.998
Traceless
 xyz
x 1.305 -1.208 0.000
y -1.208 -0.905 0.000
z 0.000 0.000 -0.400
Polar
3z2-r2-0.799
x2-y21.474
xy-1.208
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.409 0.110 0.000
y 0.110 3.257 0.000
z 0.000 0.000 2.411


<r2> (average value of r2) Å2
<r2> 37.491
(<r2>)1/2 6.123