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

using model chemistry: BLYP/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 BLYP/6-311G*
 hartrees
Energy at 0K-189.780564
Energy at 298.15K-189.783257
HF Energy-189.780564
Nuclear repulsion energy69.415466
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/6-311G*
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' 3529 3520 13.59 99.50 0.30 0.47
2 A' 2955 2948 65.61 134.96 0.30 0.46
3 A' 1758 1754 302.05 5.54 0.20 0.34
4 A' 1373 1370 2.56 12.03 0.67 0.80
5 A' 1272 1269 1.16 0.21 0.71 0.83
6 A' 1069 1067 235.34 1.65 0.33 0.49
7 A' 606 604 41.14 5.54 0.57 0.73
8 A" 1002 1000 4.98 1.68 0.75 0.86
9 A" 711 709 148.12 3.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7138.1 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 7120.2 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 BLYP/6-311G*
ABC
2.56413 0.39160 0.33972

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.424 0.000
O2 -1.040 -0.457 0.000
O3 1.173 0.127 0.000
H4 -0.408 1.453 0.000
H5 -0.651 -1.361 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36351.20951.10661.8999
O21.36352.28862.01180.9834
O31.20952.28862.06302.3537
H41.10662.01182.06302.8238
H51.89990.98342.35372.8238

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 106.988 O2 C1 O3 125.504
O2 C1 H4 108.628 O3 C1 H4 125.868
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.152      
2 O -0.422      
3 O -0.280      
4 H 0.181      
5 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.254 -0.473 0.000 1.340
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.977 -0.125 0.000
y -0.125 -12.830 0.000
z 0.000 0.000 -16.975
Traceless
 xyz
x -7.075 -0.125 0.000
y -0.125 6.646 0.000
z 0.000 0.000 0.429
Polar
3z2-r20.857
x2-y2-9.147
xy-0.125
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.345 0.116 0.000
y 0.116 3.177 0.000
z 0.000 0.000 1.463


<r2> (average value of r2) Å2
<r2> 37.869
(<r2>)1/2 6.154

Conformer 2 (CS)

Jump to S1C1
Energy calculated at BLYP/6-311G*
 hartrees
Energy at 0K-189.772203
Energy at 298.15K 
HF Energy-189.772203
Nuclear repulsion energy69.207961
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/6-311G*
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' 3577 3568 8.26 140.06 0.31 0.47
2 A' 2839 2832 122.89 119.27 0.30 0.47
3 A' 1808 1803 233.39 11.03 0.22 0.37
4 A' 1391 1387 0.72 8.14 0.69 0.82
5 A' 1244 1241 271.18 6.69 0.75 0.86
6 A' 1047 1044 67.93 7.31 0.51 0.68
7 A' 635 633 9.70 0.65 0.75 0.86
8 A" 985 983 0.10 2.51 0.75 0.86
9 A" 542 540 96.52 3.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7033.0 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 7015.5 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 BLYP/6-311G*
ABC
2.84921 0.38057 0.33573

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.390 0.000
O2 -0.902 -0.643 0.000
O3 1.189 0.212 0.000
H4 -0.483 1.395 0.000
H5 -1.811 -0.280 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37121.20201.11551.9304
O21.37122.25882.08070.9787
O31.20202.25882.04843.0395
H41.11552.08072.04842.1370
H51.93040.97873.03952.1370

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 109.333 O2 C1 O3 122.623
O2 C1 H4 113.196 O3 C1 H4 124.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.159      
2 O -0.412      
3 O -0.255      
4 H 0.133      
5 H 0.375      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.482 1.496 0.000 3.790
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.395 -1.168 0.000
y -1.168 -17.597 0.000
z 0.000 0.000 -16.982
Traceless
 xyz
x 1.894 -1.168 0.000
y -1.168 -1.408 0.000
z 0.000 0.000 -0.486
Polar
3z2-r2-0.972
x2-y22.201
xy-1.168
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.107 0.151 0.000
y 0.151 2.590 0.000
z 0.000 0.000 1.464


<r2> (average value of r2) Å2
<r2> 38.333
(<r2>)1/2 6.191