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

using model chemistry: PBE1PBE/6-31+G**

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 PBE1PBE/6-31+G**
 hartrees
Energy at 0K-189.569357
Energy at 298.15K-189.572083
HF Energy-189.569357
Nuclear repulsion energy70.258758
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 PBE1PBE/6-31+G**
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' 3796 3626 68.77 70.25 0.21 0.34
2 A' 3111 2972 39.16 117.98 0.28 0.44
3 A' 1860 1777 403.59 10.64 0.17 0.29
4 A' 1407 1344 3.19 6.66 0.64 0.78
5 A' 1313 1254 28.44 1.83 0.27 0.42
6 A' 1161 1109 247.12 2.16 0.22 0.37
7 A' 631 602 50.81 3.39 0.50 0.67
8 A" 1060 1012 2.39 1.99 0.75 0.86
9 A" 694 663 163.10 0.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7515.2 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 7179.3 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 PBE1PBE/6-31+G**
ABC
2.58971 0.40353 0.34913

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.031 -0.433 0.000
O3 1.160 0.102 0.000
H4 -0.370 1.455 0.000
H5 -0.665 -1.332 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33831.20311.09881.8748
O21.33832.25502.00050.9704
O31.20312.25502.04292.3212
H41.09882.00052.04292.8029
H51.87480.97042.32122.8029

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 107.526 O2 C1 O3 124.990
O2 C1 H4 109.951 O3 C1 H4 125.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.310      
2 O -0.398      
3 O -0.432      
4 H 0.153      
5 H 0.367      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.522 -0.317 0.000 1.554
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.586 0.003 0.000
y 0.003 -12.702 0.000
z 0.000 0.000 -17.163
Traceless
 xyz
x -7.654 0.003 0.000
y 0.003 7.173 0.000
z 0.000 0.000 0.481
Polar
3z2-r20.962
x2-y2-9.884
xy0.003
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.822 0.052 0.000
y 0.052 3.123 0.000
z 0.000 0.000 1.892


<r2> (average value of r2) Å2
<r2> 37.299
(<r2>)1/2 6.107

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBE1PBE/6-31+G**
 hartrees
Energy at 0K-189.561590
Energy at 298.15K 
HF Energy-189.561590
Nuclear repulsion energy70.044987
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 PBE1PBE/6-31+G**
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' 3861 3688 69.31 99.47 0.23 0.37
2 A' 3013 2878 80.71 115.48 0.28 0.44
3 A' 1905 1820 334.72 15.04 0.21 0.35
4 A' 1431 1367 1.58 4.78 0.65 0.79
5 A' 1288 1231 358.65 2.06 0.60 0.75
6 A' 1139 1088 17.59 8.19 0.44 0.61
7 A' 662 633 9.77 0.91 0.66 0.80
8 A" 1043 996 0.01 2.34 0.75 0.86
9 A" 537 513 104.96 0.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7439.7 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 7107.2 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 PBE1PBE/6-31+G**
ABC
2.91080 0.39075 0.34450

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.384 0.000
O2 -0.899 -0.616 0.000
O3 1.180 0.187 0.000
H4 -0.453 1.393 0.000
H5 -1.795 -0.259 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34441.19621.10601.9069
O21.34442.22862.05780.9652
O31.19622.22862.02953.0086
H41.10602.05782.02952.1286
H51.90690.96523.00862.1286

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 110.230 O2 C1 O3 122.499
O2 C1 H4 113.883 O3 C1 H4 123.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.302      
2 O -0.382      
3 O -0.402      
4 H 0.130      
5 H 0.352      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.811 1.717 0.000 4.180
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.854 -1.313 0.000
y -1.313 -17.639 0.000
z 0.000 0.000 -17.176
Traceless
 xyz
x 1.554 -1.313 0.000
y -1.313 -1.124 0.000
z 0.000 0.000 -0.430
Polar
3z2-r2-0.859
x2-y21.785
xy-1.313
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.261 0.097 0.000
y 0.097 2.886 0.000
z 0.000 0.000 1.898


<r2> (average value of r2) Å2
<r2> 37.786
(<r2>)1/2 6.147