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

using model chemistry: HF/aug-cc-pVDZ

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 HF/aug-cc-pVDZ
 hartrees
Energy at 0K-188.798900
Energy at 298.15K-188.801695
HF Energy-188.798900
Nuclear repulsion energy71.206321
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 HF/aug-cc-pVDZ
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' 4092 3726 108.28 51.30 0.18 0.31
2 A' 3268 2976 39.95 91.26 0.22 0.37
3 A' 1979 1802 493.50 11.28 0.13 0.23
4 A' 1513 1378 9.38 3.93 0.51 0.68
5 A' 1419 1292 14.00 1.35 0.16 0.27
6 A' 1252 1140 297.40 2.33 0.08 0.14
7 A' 688 627 57.18 2.34 0.35 0.52
8 A" 1184 1078 0.03 0.78 0.75 0.86
9 A" 692 630 172.83 0.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8043.1 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 7324.1 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 HF/aug-cc-pVDZ
ABC
2.65119 0.41431 0.35831

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 -1.013 -0.438 0.000
O3 1.142 0.110 0.000
H4 -0.364 1.445 0.000
H5 -0.670 -1.323 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.32511.18251.09061.8638
O21.32512.22371.99100.9494
O31.18252.22372.01232.3099
H41.09061.99102.01232.7842
H51.86380.94942.30992.7842

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 108.937 O2 C1 O3 124.842
O2 C1 H4 110.642 O3 C1 H4 124.517
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.031      
2 O -0.474      
3 O -0.557      
4 H -0.123      
5 H 0.123      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.722 -0.141 0.000 1.728
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.623 -0.114 0.000
y -0.114 -12.524 0.000
z 0.000 0.000 -16.950
Traceless
 xyz
x -7.886 -0.114 0.000
y -0.114 7.263 0.000
z 0.000 0.000 0.623
Polar
3z2-r21.246
x2-y2-10.100
xy-0.114
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.494 0.002 0.000
y 0.002 3.014 0.000
z 0.000 0.000 2.111


<r2> (average value of r2) Å2
<r2> 36.579
(<r2>)1/2 6.048

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-188.791168
Energy at 298.15K 
HF Energy-188.791168
Nuclear repulsion energy70.982536
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 HF/aug-cc-pVDZ
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' 4159 3788 114.87 60.63 0.20 0.33
2 A' 3192 2906 66.54 87.60 0.22 0.36
3 A' 2022 1841 418.04 12.98 0.16 0.28
4 A' 1533 1396 3.83 3.33 0.50 0.67
5 A' 1413 1286 392.68 1.09 0.72 0.84
6 A' 1212 1103 45.70 6.56 0.20 0.33
7 A' 719 655 11.13 0.63 0.40 0.57
8 A" 1162 1059 1.36 0.84 0.75 0.86
9 A" 517 471 98.85 0.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7964.0 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 7252.1 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 HF/aug-cc-pVDZ
ABC
3.00245 0.40014 0.35308

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.379 0.000
O2 -0.884 -0.616 0.000
O3 1.162 0.196 0.000
H4 -0.452 1.377 0.000
H5 -1.770 -0.289 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33121.17611.09621.8919
O21.33122.20172.04010.9445
O31.17612.20171.99982.9720
H41.09622.04011.99982.1247
H51.89190.94452.97202.1247

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 111.340 O2 C1 O3 122.705
O2 C1 H4 114.028 O3 C1 H4 123.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.050      
2 O -0.529      
3 O -0.565      
4 H -0.135      
5 H 0.180      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.959 1.750 0.000 4.328
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.167 -1.366 0.000
y -1.366 -17.323 0.000
z 0.000 0.000 -16.961
Traceless
 xyz
x 0.975 -1.366 0.000
y -1.366 -0.759 0.000
z 0.000 0.000 -0.216
Polar
3z2-r2-0.432
x2-y21.156
xy-1.366
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.857 0.049 0.000
y 0.049 2.791 0.000
z 0.000 0.000 2.119


<r2> (average value of r2) Å2
<r2> 37.086
(<r2>)1/2 6.090