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

using model chemistry: B3LYP/cc-pVQZ

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 B3LYP/cc-pVQZ
 hartrees
Energy at 0K-189.857742
Energy at 298.15K-189.860460
HF Energy-189.857742
Nuclear repulsion energy70.326750
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 B3LYP/cc-pVQZ
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' 3723 3607 59.17 72.65 0.21 0.35
2 A' 3043 2948 43.40 120.19 0.25 0.40
3 A' 1819 1762 353.63 8.75 0.18 0.30
4 A' 1406 1362 2.52 6.04 0.58 0.73
5 A' 1303 1262 8.53 1.19 0.26 0.41
6 A' 1124 1088 256.49 1.81 0.23 0.38
7 A' 631 612 42.88 3.63 0.40 0.57
8 A" 1056 1023 1.56 1.04 0.75 0.86
9 A" 679 658 138.25 0.79 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7391.5 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 7160.9 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 B3LYP/cc-pVQZ
ABC
2.60954 0.40315 0.34920

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 -1.027 -0.446 0.000
O3 1.157 0.118 0.000
H4 -0.384 1.447 0.000
H5 -0.658 -1.342 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34341.19581.09601.8811
O21.34342.25511.99880.9690
O31.19582.25512.03502.3288
H41.09601.99882.03502.8022
H51.88110.96902.32882.8022

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 107.777 O2 C1 O3 125.183
O2 C1 H4 109.638 O3 C1 H4 125.179
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.450      
2 O -0.331      
3 O -0.387      
4 H 0.025      
5 H 0.243      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.505 -0.305 0.000 1.536
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.138 -0.060 0.000
y -0.060 -12.898 0.000
z 0.000 0.000 -17.031
Traceless
 xyz
x -7.173 -0.060 0.000
y -0.060 6.686 0.000
z 0.000 0.000 0.487
Polar
3z2-r20.974
x2-y2-9.240
xy-0.060
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.782 0.087 0.000
y 0.087 3.377 0.000
z 0.000 0.000 2.102


<r2> (average value of r2) Å2
<r2> 37.215
(<r2>)1/2 6.100

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYP/cc-pVQZ
 hartrees
Energy at 0K-189.851239
Energy at 298.15K 
HF Energy-189.851239
Nuclear repulsion energy70.122939
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 B3LYP/cc-pVQZ
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' 3788 3670 57.96 100.39 0.23 0.37
2 A' 2957 2864 80.04 113.42 0.24 0.39
3 A' 1864 1805 292.82 11.29 0.22 0.36
4 A' 1419 1375 0.41 5.13 0.56 0.72
5 A' 1273 1233 308.91 2.11 0.74 0.85
6 A' 1109 1074 52.86 7.51 0.38 0.55
7 A' 663 643 9.35 0.58 0.53 0.69
8 A" 1036 1004 0.04 1.29 0.75 0.86
9 A" 532 515 84.43 1.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7319.9 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 7091.5 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 B3LYP/cc-pVQZ
ABC
2.92066 0.39106 0.34488

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.385 0.000
O2 -0.893 -0.628 0.000
O3 1.175 0.201 0.000
H4 -0.468 1.383 0.000
H5 -1.791 -0.278 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34991.18931.10241.9095
O21.34992.22762.05500.9639
O31.18932.22762.02403.0042
H41.10242.05502.02402.1232
H51.90950.96393.00422.1232

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 110.115 O2 C1 O3 122.509
O2 C1 H4 113.476 O3 C1 H4 124.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.438      
2 O -0.283      
3 O -0.343      
4 H -0.036      
5 H 0.224      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.603 1.501 0.000 3.903
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.941 -1.166 0.000
y -1.166 -17.467 0.000
z 0.000 0.000 -17.029
Traceless
 xyz
x 1.308 -1.166 0.000
y -1.166 -0.982 0.000
z 0.000 0.000 -0.326
Polar
3z2-r2-0.651
x2-y21.526
xy-1.166
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.293 0.111 0.000
y 0.111 3.052 0.000
z 0.000 0.000 2.099


<r2> (average value of r2) Å2
<r2> 37.701
(<r2>)1/2 6.140