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

using model chemistry: BLYP/6-31G

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/6-31G
 hartrees
Energy at 0K-189.659132
Energy at 298.15K-189.661777
HF Energy-189.659132
Nuclear repulsion energy67.992922
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/6-31G
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' 3405 3379 8.63 108.10 0.31 0.47
2 A' 3054 3031 42.83 127.47 0.29 0.44
3 A' 1662 1649 225.42 4.11 0.20 0.33
4 A' 1370 1359 4.46 13.00 0.68 0.81
5 A' 1252 1243 4.23 1.20 0.63 0.77
6 A' 1008 1001 228.21 2.93 0.21 0.34
7 A' 577 572 39.81 6.77 0.63 0.77
8 A" 999 992 11.49 1.80 0.75 0.86
9 A" 678 673 178.23 4.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7002.1 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 6948.9 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 BLYP/6-31G
ABC
2.47743 0.37436 0.32522

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.437 0.000
O2 -1.061 -0.465 0.000
O3 1.201 0.130 0.000
H4 -0.411 1.458 0.000
H5 -0.709 -1.399 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.39261.23921.10011.9681
O21.39262.33822.02980.9978
O31.23922.33822.08772.4460
H41.10012.02982.08772.8721
H51.96810.99782.44602.8721

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 109.735 O2 C1 O3 125.260
O2 C1 H4 108.476 O3 C1 H4 126.264
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.301      
2 O -0.468      
3 O -0.344      
4 H 0.150      
5 H 0.361      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.245 -0.513 0.000 1.347
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.693 0.045 0.000
y 0.045 -12.508 0.000
z 0.000 0.000 -16.877
Traceless
 xyz
x -8.001 0.045 0.000
y 0.045 7.277 0.000
z 0.000 0.000 0.724
Polar
3z2-r21.448
x2-y2-10.185
xy0.045
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.339 0.171 0.000
y 0.171 2.978 0.000
z 0.000 0.000 1.092


<r2> (average value of r2) Å2
<r2> 39.138
(<r2>)1/2 6.256

Conformer 2 (CS)

Jump to S1C1
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-189.650565
Energy at 298.15K 
HF Energy-189.650565
Nuclear repulsion energy67.905177
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/6-31G
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' 3440 3414 6.32 157.64 0.30 0.46
2 A' 2924 2902 92.45 102.17 0.31 0.48
3 A' 1724 1711 178.33 8.21 0.17 0.29
4 A' 1392 1382 1.02 11.19 0.69 0.82
5 A' 1172 1163 223.83 10.92 0.75 0.86
6 A' 1024 1016 91.97 8.80 0.31 0.48
7 A' 610 606 9.08 1.10 0.75 0.86
8 A" 983 976 0.11 2.32 0.75 0.86
9 A" 520 516 116.28 5.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6894.2 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 6841.8 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 BLYP/6-31G
ABC
2.73779 0.36660 0.32331

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.405 0.000
O2 -0.924 -0.644 0.000
O3 1.214 0.202 0.000
H4 -0.466 1.412 0.000
H5 -1.857 -0.304 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.39801.23111.10961.9879
O21.39802.29912.10660.9935
O31.23112.29912.07103.1126
H41.10962.10662.07102.2089
H51.98790.99353.11262.2089

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 111.326 O2 C1 O3 121.836
O2 C1 H4 113.799 O3 C1 H4 124.365
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.314      
2 O -0.462      
3 O -0.317      
4 H 0.108      
5 H 0.358      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.653 1.759 0.000 4.055
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.484 -1.164 0.000
y -1.164 -17.746 0.000
z 0.000 0.000 -16.875
Traceless
 xyz
x 1.826 -1.164 0.000
y -1.164 -1.566 0.000
z 0.000 0.000 -0.260
Polar
3z2-r2-0.520
x2-y22.261
xy-1.164
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.161 0.196 0.000
y 0.196 2.377 0.000
z 0.000 0.000 1.090


<r2> (average value of r2) Å2
<r2> 39.434
(<r2>)1/2 6.280