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

using model chemistry: B3LYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-187.153810
Energy at 298.15K-187.156334
HF Energy-187.153810
Nuclear repulsion energy67.231925
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/STO-3G
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 3291 18.20 49.32 0.30 0.46
2 A' 3247 2897 10.51 48.56 0.37 0.54
3 A' 1868 1667 89.17 2.75 0.09 0.17
4 A' 1480 1321 1.03 15.29 0.74 0.85
5 A' 1400 1250 8.62 3.42 0.14 0.25
6 A' 1114 995 86.83 2.11 0.12 0.22
7 A' 553 494 28.64 3.57 0.60 0.75
8 A" 975 870 10.27 0.18 0.75 0.86
9 A" 663 592 72.60 4.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7493.5 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 6687.2 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 B3LYP/STO-3G
ABC
2.35593 0.37035 0.32004

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
O2 -1.078 -0.471 0.000
O3 1.205 0.120 0.000
H4 -0.427 1.488 0.000
H5 -0.589 -1.377 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.41801.24951.12231.9202
O21.41802.35802.06431.0299
O31.24952.35802.13002.3365
H41.12232.06432.13002.8701
H51.92021.02992.33652.8701

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 102.173 O2 C1 O3 124.135
O2 C1 H4 108.142 O3 C1 H4 127.723
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.142      
2 O -0.211      
3 O -0.207      
4 H 0.077      
5 H 0.200      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.717 -0.456 0.000 0.849
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.067 -0.303 0.000
y -0.303 -12.347 0.000
z 0.000 0.000 -14.960
Traceless
 xyz
x -5.413 -0.303 0.000
y -0.303 4.666 0.000
z 0.000 0.000 0.747
Polar
3z2-r21.494
x2-y2-6.720
xy-0.303
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.972 0.093 0.000
y 0.093 1.876 0.000
z 0.000 0.000 0.403


<r2> (average value of r2) Å2
<r2> 38.312
(<r2>)1/2 6.190

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-187.146448
Energy at 298.15K 
HF Energy-187.146448
Nuclear repulsion energy66.914017
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/STO-3G
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' 3714 3314 17.56 59.96 0.30 0.46
2 A' 3141 2803 29.57 36.17 0.40 0.57
3 A' 1900 1696 74.38 2.06 0.17 0.28
4 A' 1451 1295 2.83 8.15 0.66 0.79
5 A' 1394 1244 106.67 12.03 0.62 0.77
6 A' 1134 1012 46.65 7.33 0.22 0.35
7 A' 590 526 6.05 0.78 0.69 0.81
8 A" 923 824 0.31 0.71 0.75 0.86
9 A" 494 441 48.05 5.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7370.8 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 6577.7 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/STO-3G
ABC
2.58365 0.35905 0.31524

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.411 0.000
O2 -0.935 -0.665 0.000
O3 1.228 0.202 0.000
H4 -0.496 1.426 0.000
H5 -1.847 -0.192 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.42531.24571.12951.9430
O21.42532.33032.13631.0268
O31.24572.33032.11403.1002
H41.12952.13632.11402.1083
H51.94301.02683.10022.1083

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 103.623 O2 C1 O3 121.343
O2 C1 H4 112.967 O3 C1 H4 125.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.147      
2 O -0.210      
3 O -0.190      
4 H 0.057      
5 H 0.197      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.523 1.234 0.000 2.808
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.246 -1.232 0.000
y -1.232 -15.732 0.000
z 0.000 0.000 -14.963
Traceless
 xyz
x 1.101 -1.232 0.000
y -1.232 -1.128 0.000
z 0.000 0.000 0.026
Polar
3z2-r20.052
x2-y21.486
xy-1.232
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.732 0.127 0.000
y 0.127 1.244 0.000
z 0.000 0.000 0.397


<r2> (average value of r2) Å2
<r2> 39.018
(<r2>)1/2 6.246