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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G**
 hartrees
Energy at 0K-189.628290
Energy at 298.15K-189.631034
HF Energy-189.628290
Nuclear repulsion energy70.509270
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/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' 3789 3639 57.76 72.46 0.29 0.45
2 A' 3068 2946 53.58 115.22 0.27 0.43
3 A' 1870 1796 355.44 5.75 0.26 0.41
4 A' 1415 1359 4.05 9.01 0.62 0.76
5 A' 1325 1273 14.28 0.48 0.52 0.68
6 A' 1159 1113 244.96 1.76 0.21 0.34
7 A' 639 614 51.28 4.21 0.57 0.73
8 A" 1068 1025 1.30 1.44 0.75 0.86
9 A" 709 681 152.81 1.78 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7520.6 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 7222.8 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/6-311G**
ABC
2.61496 0.40592 0.35138

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.026 -0.440 0.000
O3 1.154 0.111 0.000
H4 -0.384 1.448 0.000
H5 -0.646 -1.329 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33741.19471.09921.8633
O21.33742.24861.99390.9674
O31.19472.24862.03882.3054
H41.09921.99392.03882.7899
H51.86330.96742.30542.7899

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 106.795 O2 C1 O3 125.158
O2 C1 H4 109.451 O3 C1 H4 125.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.258      
2 O -0.294      
3 O -0.326      
4 H 0.108      
5 H 0.253      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.411 -0.374 0.000 1.460
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.818 -0.107 0.000
y -0.107 -12.597 0.000
z 0.000 0.000 -16.700
Traceless
 xyz
x -7.170 -0.107 0.000
y -0.107 6.662 0.000
z 0.000 0.000 0.507
Polar
3z2-r21.015
x2-y2-9.222
xy-0.107
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.190 0.042 0.000
y 0.042 2.893 0.000
z 0.000 0.000 1.483


<r2> (average value of r2) Å2
<r2> 36.845
(<r2>)1/2 6.070

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-189.620021
Energy at 298.15K 
HF Energy-189.620021
Nuclear repulsion energy70.277523
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/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' 3858 3705 60.44 88.57 0.29 0.45
2 A' 2964 2847 99.95 106.11 0.27 0.43
3 A' 1915 1839 298.76 8.31 0.22 0.36
4 A' 1433 1376 1.26 6.93 0.64 0.78
5 A' 1294 1242 340.23 3.64 0.63 0.78
6 A' 1134 1089 28.83 6.92 0.48 0.65
7 A' 671 645 10.76 0.80 0.69 0.82
8 A" 1052 1010 0.53 1.85 0.75 0.86
9 A" 533 512 93.82 1.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7426.4 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 7132.4 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 HSEh1PBE/6-311G**
ABC
2.93745 0.39273 0.34641

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/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 1.174 0.198 0.000
H4 -0.468 1.384 0.000
H5 -1.783 -0.260 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34381.18791.10711.8944
O21.34382.22402.05240.9619
O31.18792.22402.02512.9919
H41.10712.05242.02512.1051
H51.89440.96192.99192.1051

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 109.375 O2 C1 O3 122.789
O2 C1 H4 113.381 O3 C1 H4 123.830
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.255      
2 O -0.276      
3 O -0.297      
4 H 0.069      
5 H 0.250      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.610 1.538 0.000 3.924
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.422 -1.234 0.000
y -1.234 -17.230 0.000
z 0.000 0.000 -16.702
Traceless
 xyz
x 1.544 -1.234 0.000
y -1.234 -1.168 0.000
z 0.000 0.000 -0.376
Polar
3z2-r2-0.752
x2-y21.808
xy-1.234
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.775 0.081 0.000
y 0.081 2.429 0.000
z 0.000 0.000 1.480


<r2> (average value of r2) Å2
<r2> 37.350
(<r2>)1/2 6.111