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

using model chemistry: B2PLYP/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/6-31G**
 hartrees
Energy at 0K-189.593942
Energy at 298.15K-189.596670
HF Energy-189.429860
Nuclear repulsion energy69.956824
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/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' 3771 3771 52.16 70.54 0.28 0.43
2 A' 3125 3125 48.71 100.69 0.28 0.44
3 A' 1840 1840 295.87 6.31 0.22 0.36
4 A' 1429 1429 3.48 9.85 0.61 0.76
5 A' 1329 1329 11.77 1.02 0.35 0.52
6 A' 1147 1147 241.32 2.72 0.18 0.31
7 A' 626 626 50.04 4.31 0.60 0.75
8 A" 1064 1064 1.13 2.17 0.75 0.86
9 A" 707 707 155.88 2.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7518.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7518.8 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 B2PLYP/6-31G**
ABC
2.58481 0.39894 0.34560

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.423 0.000
O2 -1.037 -0.438 0.000
O3 1.166 0.106 0.000
H4 -0.379 1.451 0.000
H5 -0.652 -1.330 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34751.20801.09551.8703
O21.34752.26881.99970.9719
O31.20802.26882.04812.3167
H41.09551.99972.04812.7942
H51.87030.97192.31672.7942

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 106.365 O2 C1 O3 125.105
O2 C1 H4 109.443 O3 C1 H4 125.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.427      
2 O -0.460      
3 O -0.413      
4 H 0.116      
5 H 0.331      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.346 -0.382 0.000 1.399
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.682 -0.058 -0.000
y -0.058 -12.643 -0.001
z -0.000 -0.001 -16.654
Traceless
 xyz
x -7.033 -0.058 -0.000
y -0.058 6.525 -0.001
z -0.000 -0.001 0.508
Polar
3z2-r21.016
x2-y2-9.039
xy-0.058
xz-0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.139 0.066 -0.000
y 0.066 2.818 0.000
z -0.000 0.000 1.322


<r2> (average value of r2) Å2
<r2> 37.225
(<r2>)1/2 6.101

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/6-31G**
 hartrees
Energy at 0K-189.585351
Energy at 298.15K 
HF Energy-189.421140
Nuclear repulsion energy69.732961
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/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' 3832 3832 48.58 94.53 0.28 0.44
2 A' 3020 3020 90.43 87.72 0.28 0.44
3 A' 1886 1886 240.87 8.57 0.20 0.33
4 A' 1456 1456 0.80 8.97 0.61 0.76
5 A' 1293 1293 328.02 3.92 0.65 0.79
6 A' 1136 1136 31.71 8.47 0.35 0.52
7 A' 658 658 9.72 1.05 0.72 0.84
8 A" 1049 1049 1.01 2.48 0.75 0.86
9 A" 528 528 96.01 2.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7428.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7428.0 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 B2PLYP/6-31G**
ABC
2.89190 0.38664 0.34104

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.386 0.000
O2 -0.903 -0.622 0.000
O3 1.185 0.191 0.000
H4 -0.460 1.388 0.000
H5 -1.796 -0.251 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35361.20131.10321.9056
O21.35362.24172.05920.9666
O31.20132.24172.03483.0140
H41.10322.05922.03482.1152
H51.90560.96663.01402.1152

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 109.293 O2 C1 O3 122.550
O2 C1 H4 113.499 O3 C1 H4 123.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.433      
2 O -0.455      
3 O -0.386      
4 H 0.078      
5 H 0.330      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.550 1.556 0.000 3.876
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.319 -1.226 -0.000
y -1.226 -17.250 -0.001
z -0.000 -0.001 -16.659
Traceless
 xyz
x 1.635 -1.226 -0.000
y -1.226 -1.261 -0.001
z -0.000 -0.001 -0.374
Polar
3z2-r2-0.747
x2-y21.931
xy-1.226
xz-0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.745 0.095 -0.000
y 0.095 2.358 0.000
z -0.000 0.000 1.325


<r2> (average value of r2) Å2
<r2> 37.731
(<r2>)1/2 6.143