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

using model chemistry: BLYP/3-21G*

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 BLYP/3-21G*
 hartrees
Energy at 0K-188.663445
Energy at 298.15K-188.666099
HF Energy-188.663445
Nuclear repulsion energy68.030398
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 BLYP/3-21G*
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' 3263 3241 1.17 106.98 0.33 0.49
2 A' 2982 2963 56.43 119.66 0.29 0.46
3 A' 1687 1676 180.55 3.33 0.17 0.29
4 A' 1379 1370 1.06 14.63 0.71 0.83
5 A' 1284 1275 4.19 1.22 0.44 0.61
6 A' 998 992 188.27 2.47 0.21 0.35
7 A' 579 575 40.40 5.64 0.63 0.77
8 A" 1024 1018 11.13 1.98 0.75 0.86
9 A" 685 680 148.49 5.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6940.1 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 6895.0 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 BLYP/3-21G*
ABC
2.47701 0.37548 0.32605

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.437 0.000
O2 -1.059 -0.473 0.000
O3 1.196 0.140 0.000
H4 -0.442 1.447 0.000
H5 -0.656 -1.405 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.39631.23241.10221.9553
O21.39632.33672.01691.0152
O31.23242.33672.09532.4116
H41.10222.01692.09532.8599
H51.95531.01522.41162.8599

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 107.293 O2 C1 O3 125.360
O2 C1 H4 107.067 O3 C1 H4 127.574
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.355      
2 O -0.472      
3 O -0.411      
4 H 0.189      
5 H 0.339      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.073 -0.580 0.000 1.220
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.685 -0.154 0.000
y -0.154 -12.561 0.000
z 0.000 0.000 -16.573
Traceless
 xyz
x -7.118 -0.154 0.000
y -0.154 6.568 0.000
z 0.000 0.000 0.550
Polar
3z2-r21.100
x2-y2-9.124
xy-0.154
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.882 0.133 0.000
y 0.133 2.843 0.000
z 0.000 0.000 0.898


<r2> (average value of r2) Å2
<r2> 38.779
(<r2>)1/2 6.227

Conformer 2 (CS)

Jump to S1C1
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-188.653715
Energy at 298.15K 
HF Energy-188.653715
Nuclear repulsion energy67.902361
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 BLYP/3-21G*
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' 3286 3265 1.67 148.63 0.31 0.47
2 A' 2843 2824 111.16 86.40 0.34 0.50
3 A' 1750 1739 143.47 5.93 0.16 0.27
4 A' 1407 1398 0.06 12.17 0.70 0.83
5 A' 1187 1179 194.34 12.17 0.73 0.85
6 A' 1027 1020 86.14 8.05 0.27 0.43
7 A' 613 609 7.77 0.72 0.75 0.86
8 A" 1014 1007 0.04 2.63 0.75 0.86
9 A" 503 500 95.88 6.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6814.7 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 6770.4 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 BLYP/3-21G*
ABC
2.72825 0.36735 0.32376

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.404 0.000
O2 -0.917 -0.655 0.000
O3 1.211 0.212 0.000
H4 -0.493 1.401 0.000
H5 -1.857 -0.283 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.40071.22581.11261.9798
O21.40072.29762.09941.0106
O31.22582.29762.07783.1072
H41.11262.09942.07782.1673
H51.97981.01063.10722.1673

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 109.317 O2 C1 O3 121.891
O2 C1 H4 112.796 O3 C1 H4 125.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.383      
2 O -0.472      
3 O -0.390      
4 H 0.138      
5 H 0.341      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.366 1.499 0.000 3.684
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.024 -1.101 0.000
y -1.101 -17.413 0.000
z 0.000 0.000 -16.567
Traceless
 xyz
x 1.967 -1.101 0.000
y -1.101 -1.618 0.000
z 0.000 0.000 -0.349
Polar
3z2-r2-0.698
x2-y22.390
xy-1.101
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.767 0.163 0.000
y 0.163 2.150 0.000
z 0.000 0.000 0.889


<r2> (average value of r2) Å2
<r2> 39.161
(<r2>)1/2 6.258