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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-189.755457
Energy at 298.15K-189.758179
HF Energy-189.755457
Nuclear repulsion energy69.977868
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 B3LYPultrafine/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' 3667 3513 40.42 77.14 0.30 0.46
2 A' 3087 2957 53.93 103.81 0.29 0.45
3 A' 1855 1777 315.36 5.65 0.21 0.35
4 A' 1423 1364 4.30 9.96 0.65 0.79
5 A' 1326 1270 9.13 0.77 0.37 0.54
6 A' 1147 1098 238.00 2.11 0.21 0.35
7 A' 626 600 49.53 4.24 0.60 0.75
8 A" 1054 1010 0.91 2.40 0.75 0.86
9 A" 708 678 153.64 2.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7446.0 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 7133.3 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 B3LYPultrafine/6-31G*
ABC
2.58724 0.39932 0.34593

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.035 -0.441 0.000
O3 1.164 0.111 0.000
H4 -0.385 1.451 0.000
H5 -0.650 -1.339 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34721.20491.09961.8768
O21.34722.26732.00100.9772
O31.20492.26732.04862.3225
H41.09962.00102.04862.8033
H51.87680.97722.32252.8033

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 106.604 O2 C1 O3 125.258
O2 C1 H4 109.316 O3 C1 H4 125.426
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.366      
2 O -0.519      
3 O -0.404      
4 H 0.148      
5 H 0.409      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.365 -0.424 0.000 1.429
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.573 -0.052 0.000
y -0.052 -12.566 0.000
z 0.000 0.000 -16.600
Traceless
 xyz
x -6.990 -0.052 0.000
y -0.052 6.521 0.000
z 0.000 0.000 0.470
Polar
3z2-r20.940
x2-y2-9.007
xy-0.052
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.094 0.065 0.000
y 0.065 2.852 0.000
z 0.000 0.000 1.310


<r2> (average value of r2) Å2
<r2> 37.166
(<r2>)1/2 6.096

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-189.747171
Energy at 298.15K 
HF Energy-189.747171
Nuclear repulsion energy69.765494
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 B3LYPultrafine/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' 3725 3569 36.20 101.21 0.30 0.46
2 A' 2978 2853 99.26 87.03 0.29 0.45
3 A' 1903 1823 257.10 8.17 0.20 0.33
4 A' 1449 1389 1.37 8.27 0.65 0.79
5 A' 1299 1244 321.81 4.40 0.70 0.83
6 A' 1133 1085 37.35 7.87 0.37 0.54
7 A' 659 631 9.02 0.81 0.75 0.85
8 A" 1041 997 1.15 2.71 0.75 0.86
9 A" 534 511 95.27 2.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7359.9 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 7050.8 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 B3LYPultrafine/6-31G*
ABC
2.89351 0.38727 0.34156

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.385 0.000
O2 -0.900 -0.626 0.000
O3 1.183 0.196 0.000
H4 -0.465 1.390 0.000
H5 -1.800 -0.258 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35321.19811.10771.9110
O21.35322.23922.06230.9720
O31.19812.23922.03533.0170
H41.10772.06232.03532.1207
H51.91100.97203.01702.1207

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 109.446 O2 C1 O3 122.611
O2 C1 H4 113.494 O3 C1 H4 123.895
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.372      
2 O -0.514      
3 O -0.378      
4 H 0.109      
5 H 0.410      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.567 1.504 0.000 3.871
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.203 -1.185 0.000
y -1.185 -17.201 0.000
z 0.000 0.000 -16.607
Traceless
 xyz
x 1.701 -1.185 0.000
y -1.185 -1.296 0.000
z 0.000 0.000 -0.405
Polar
3z2-r2-0.810
x2-y21.998
xy-1.185
xz0.000
yz0.000


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 2.359 0.000
z 0.000 0.000 1.312


<r2> (average value of r2) Å2
<r2> 37.662
(<r2>)1/2 6.137