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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-189.586360
Energy at 298.15K 
HF Energy-189.422490
Nuclear repulsion energy69.920392
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 B2PLYP=FULLultrafine/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' 3688 3499 51.22 71.01 0.29 0.45
2 A' 3135 2974 49.70 100.66 0.29 0.44
3 A' 1843 1749 299.24 6.21 0.22 0.36
4 A' 1434 1360 3.33 10.14 0.62 0.76
5 A' 1335 1266 9.25 0.80 0.35 0.51
6 A' 1152 1092 243.99 2.84 0.19 0.32
7 A' 626 594 50.06 4.31 0.60 0.75
8 A" 1063 1008 1.20 2.27 0.75 0.86
9 A" 712 675 159.48 2.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7493.5 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 7109.1 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 B2PLYP=FULLultrafine/6-31G*
ABC
2.58319 0.39864 0.34534

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 -1.037 -0.439 0.000
O3 1.166 0.107 0.000
H4 -0.381 1.450 0.000
H5 -0.650 -1.336 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34791.20771.09611.8744
O21.34792.26961.99960.9768
O31.20772.26962.04842.3195
H41.09611.99962.04842.7988
H51.87440.97682.31952.7988

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 106.375 O2 C1 O3 125.172
O2 C1 H4 109.370 O3 C1 H4 125.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.366      
2 O -0.542      
3 O -0.404      
4 H 0.158      
5 H 0.421      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.331 -0.392 0.000 1.387
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.749 -0.068 -0.000
y -0.068 -12.600 -0.001
z -0.000 -0.001 -16.698
Traceless
 xyz
x -7.099 -0.068 -0.000
y -0.068 6.623 -0.001
z -0.000 -0.001 0.476
Polar
3z2-r20.953
x2-y2-9.148
xy-0.068
xz-0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.126 0.065 -0.000
y 0.065 2.803 0.000
z -0.000 0.000 1.301


<r2> (average value of r2) Å2
<r2> 37.262
(<r2>)1/2 6.104

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-189.577521
Energy at 298.15K 
HF Energy-189.413582
Nuclear repulsion energy69.703042
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 B2PLYP=FULLultrafine/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' 3750 3557 46.63 96.42 0.29 0.45
2 A' 3026 2871 93.63 87.38 0.29 0.45
3 A' 1889 1792 239.57 8.62 0.20 0.33
4 A' 1460 1385 0.75 9.08 0.62 0.77
5 A' 1307 1240 324.34 4.15 0.67 0.80
6 A' 1138 1080 38.84 8.27 0.35 0.52
7 A' 658 624 9.71 1.06 0.72 0.84
8 A" 1048 994 1.10 2.58 0.75 0.86
9 A" 533 506 99.53 2.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7404.2 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 7024.4 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 B2PLYP=FULLultrafine/6-31G*
ABC
2.88968 0.38649 0.34090

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.385 0.000
O2 -0.903 -0.624 0.000
O3 1.185 0.192 0.000
H4 -0.461 1.389 0.000
H5 -1.800 -0.252 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35391.20091.10421.9094
O21.35392.24182.06060.9713
O31.20092.24182.03493.0181
H41.10422.06062.03492.1180
H51.90940.97133.01812.1180

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 109.298 O2 C1 O3 122.561
O2 C1 H4 113.532 O3 C1 H4 123.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.373      
2 O -0.537      
3 O -0.377      
4 H 0.119      
5 H 0.422      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.576 1.584 0.000 3.911
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.266 -1.255 -0.001
y -1.255 -17.299 -0.001
z -0.001 -0.001 -16.704
Traceless
 xyz
x 1.736 -1.255 -0.001
y -1.255 -1.314 -0.001
z -0.001 -0.001 -0.422
Polar
3z2-r2-0.844
x2-y22.033
xy-1.255
xz-0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.731 0.096 -0.000
y 0.096 2.345 0.000
z -0.000 0.000 1.304


<r2> (average value of r2) Å2
<r2> 37.759
(<r2>)1/2 6.145