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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-38.812472
Energy at 298.15K-38.815166
HF Energy-38.812472
Nuclear repulsion energy38.991263
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 B3LYP/CEP-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' 3720 3592 44.94 70.21 0.27 0.43
2 A' 3091 2985 55.74 96.10 0.28 0.44
3 A' 1823 1761 385.99 7.94 0.17 0.29
4 A' 1397 1349 3.33 8.74 0.64 0.78
5 A' 1297 1253 5.91 1.83 0.46 0.63
6 A' 1133 1094 263.63 3.24 0.33 0.50
7 A' 615 594 45.08 4.23 0.49 0.66
8 A" 1037 1001 5.39 0.40 0.75 0.86
9 A" 680 657 162.87 1.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7396.4 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 7142.7 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 B3LYP/CEP-31G*
ABC
2.53132 0.39169 0.33921

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.427 0.000
O2 -1.046 -0.445 0.000
O3 1.176 0.109 0.000
H4 -0.383 1.467 0.000
H5 -0.658 -1.346 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36151.21791.10801.8913
O21.36152.28942.02300.9813
O31.21792.28942.06732.3408
H41.10802.02302.06732.8262
H51.89130.98132.34082.8262

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 106.539 O2 C1 O3 125.042
O2 C1 H4 109.580 O3 C1 H4 125.378
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.185      
2 O -0.294      
3 O -0.120      
4 H 0.202      
5 H 0.397      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.491 -0.300 0.000 1.521
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.199 -0.137 0.000
y -0.137 -12.326 0.000
z 0.000 0.000 -16.944
Traceless
 xyz
x -7.564 -0.137 0.000
y -0.137 7.246 0.000
z 0.000 0.000 0.318
Polar
3z2-r20.636
x2-y2-9.873
xy-0.137
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.250 0.083 0.000
y 0.083 2.792 0.000
z 0.000 0.000 1.551


<r2> (average value of r2) Å2
<r2> 32.101
(<r2>)1/2 5.666

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYP/CEP-31G*
 hartrees
Energy at 0K-38.803977
Energy at 298.15K 
HF Energy-38.803977
Nuclear repulsion energy38.801072
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 B3LYP/CEP-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' 3772 3643 37.79 102.30 0.29 0.45
2 A' 2987 2885 107.34 81.77 0.30 0.46
3 A' 1868 1804 315.25 11.22 0.17 0.30
4 A' 1416 1368 1.59 6.38 0.66 0.79
5 A' 1279 1235 334.17 5.27 0.74 0.85
6 A' 1101 1063 43.13 9.05 0.37 0.54
7 A' 642 620 9.01 0.77 0.68 0.81
8 A" 1013 979 0.33 0.40 0.75 0.86
9 A" 510 492 97.05 3.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7294.6 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 7044.4 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 B3LYP/CEP-31G*
ABC
2.83074 0.37953 0.33466

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.390 0.000
O2 -0.911 -0.632 0.000
O3 1.195 0.196 0.000
H4 -0.466 1.404 0.000
H5 -1.811 -0.255 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36851.21071.11591.9224
O21.36852.26282.08360.9764
O31.21072.26282.05353.0399
H41.11592.08362.05352.1354
H51.92240.97643.03992.1354

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 108.978 O2 C1 O3 122.517
O2 C1 H4 113.615 O3 C1 H4 123.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.177      
2 O -0.287      
3 O -0.084      
4 H 0.170      
5 H 0.378      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.800 1.785 0.000 4.199
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.477 -1.456 0.000
y -1.456 -17.218 0.000
z 0.000 0.000 -16.936
Traceless
 xyz
x 1.600 -1.456 0.000
y -1.456 -1.012 0.000
z 0.000 0.000 -0.588
Polar
3z2-r2-1.177
x2-y21.741
xy-1.456
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.863 0.146 0.000
y 0.146 2.375 0.000
z 0.000 0.000 1.542


<r2> (average value of r2) Å2
<r2> 32.646
(<r2>)1/2 5.714