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

using model chemistry: HSEh1PBE/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 HSEh1PBE/daug-cc-pVTZ
 hartrees
Energy at 0K-189.653506
Energy at 298.15K-189.656228
HF Energy-189.653506
Nuclear repulsion energy70.507437
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 HSEh1PBE/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' 3767 3767 64.80 73.17 0.17 0.29
2 A' 3065 3065 40.70 117.86 0.24 0.39
3 A' 1844 1844 377.77 13.57 0.10 0.17
4 A' 1402 1402 2.83 4.50 0.63 0.77
5 A' 1313 1313 16.36 2.44 0.22 0.37
6 A' 1146 1146 248.68 2.01 0.26 0.41
7 A' 634 634 45.17 3.04 0.31 0.47
8 A" 1060 1060 1.87 1.06 0.75 0.86
9 A" 684 684 136.99 0.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7457.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7457.7 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 HSEh1PBE/daug-cc-pVTZ
ABC
2.61550 0.40584 0.35133

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.026 -0.439 0.000
O3 1.155 0.110 0.000
H4 -0.377 1.449 0.000
H5 -0.654 -1.332 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33691.19491.09741.8693
O21.33692.24831.99670.9675
O31.19492.24832.03412.3139
H41.09741.99672.03412.7956
H51.86930.96752.31392.7956

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 107.341 O2 C1 O3 125.154
O2 C1 H4 109.822 O3 C1 H4 125.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.318      
2 O -0.663      
3 O -0.895      
4 H 0.926      
5 H 0.314      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.535 -0.292 0.000 1.563
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.101 -0.025 0.000
y -0.025 -12.875 0.000
z 0.000 0.000 -17.068
Traceless
 xyz
x -7.130 -0.025 0.000
y -0.025 6.710 0.000
z 0.000 0.000 0.420
Polar
3z2-r20.840
x2-y2-9.226
xy-0.025
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.008 0.091 0.000
y 0.091 3.559 0.000
z 0.000 0.000 2.404


<r2> (average value of r2) Å2
<r2> 37.050
(<r2>)1/2 6.087

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HSEh1PBE/daug-cc-pVTZ
 hartrees
Energy at 0K-189.647047
Energy at 298.15K 
HF Energy-189.647047
Nuclear repulsion energy70.292895
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 HSEh1PBE/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' 3835 3835 66.36 99.37 0.19 0.32
2 A' 2977 2977 75.18 113.40 0.23 0.38
3 A' 1889 1889 317.91 16.30 0.16 0.27
4 A' 1415 1415 0.50 3.62 0.54 0.70
5 A' 1285 1285 328.02 1.13 0.69 0.81
6 A' 1131 1131 35.55 9.05 0.34 0.51
7 A' 667 667 9.25 0.40 0.44 0.61
8 A" 1040 1040 0.00 1.26 0.75 0.86
9 A" 539 539 83.63 0.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7389.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7389.0 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 HSEh1PBE/daug-cc-pVTZ
ABC
2.93209 0.39326 0.34676

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.892 -0.622 0.000
O3 1.173 0.196 0.000
H4 -0.464 1.384 0.000
H5 -1.786 -0.267 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34351.18821.10411.9009
O21.34352.22162.05170.9622
O31.18822.22162.02312.9958
H41.10412.05172.02312.1158
H51.90090.96222.99582.1158

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 109.951 O2 C1 O3 122.571
O2 C1 H4 113.553 O3 C1 H4 123.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.253      
2 O -0.602      
3 O -0.855      
4 H 0.964      
5 H 0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.624 1.496 0.000 3.920
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.931 -1.189 0.000
y -1.189 -17.437 0.000
z 0.000 0.000 -17.083
Traceless
 xyz
x 1.329 -1.189 0.000
y -1.189 -0.930 0.000
z 0.000 0.000 -0.399
Polar
3z2-r2-0.798
x2-y21.505
xy-1.189
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.470 0.113 0.000
y 0.113 3.300 0.000
z 0.000 0.000 2.425


<r2> (average value of r2) Å2
<r2> 37.561
(<r2>)1/2 6.129