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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-189.730338
Energy at 298.15K-189.733001
HF Energy-189.730338
Nuclear repulsion energy68.458305
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/LANL2DZ
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' 3641 3499 36.50 87.47 0.28 0.44
2 A' 3156 3034 36.07 101.76 0.26 0.42
3 A' 1699 1633 321.19 5.98 0.20 0.33
4 A' 1405 1351 4.02 11.38 0.60 0.75
5 A' 1270 1220 6.53 1.92 0.55 0.71
6 A' 1057 1016 268.91 4.34 0.20 0.33
7 A' 589 566 46.71 6.08 0.57 0.73
8 A" 1034 994 13.80 0.46 0.75 0.86
9 A" 673 647 222.51 2.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7261.8 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 6980.0 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 B3LYP/LANL2DZ
ABC
2.49121 0.38043 0.33003

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.436 0.000
O2 -1.051 -0.458 0.000
O3 1.193 0.123 0.000
H4 -0.401 1.455 0.000
H5 -0.740 -1.393 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37961.23381.09471.9731
O21.37962.31762.02010.9854
O31.23382.31762.07782.4560
H41.09472.02012.07782.8679
H51.97310.98542.45602.8679

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 112.005 O2 C1 O3 124.860
O2 C1 H4 108.912 O3 C1 H4 126.229
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.066      
2 O -0.419      
3 O -0.247      
4 H 0.216      
5 H 0.385      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.475 -0.381 0.000 1.523
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.533 0.045 0.000
y 0.045 -12.088 0.000
z 0.000 0.000 -17.098
Traceless
 xyz
x -8.940 0.045 0.000
y 0.045 8.227 0.000
z 0.000 0.000 0.713
Polar
3z2-r21.426
x2-y2-11.445
xy0.045
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.311 0.142 0.000
y 0.142 2.693 0.000
z 0.000 0.000 1.208


<r2> (average value of r2) Å2
<r2> 38.900
(<r2>)1/2 6.237

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-189.720425
Energy at 298.15K 
HF Energy-189.720425
Nuclear repulsion energy68.306859
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/LANL2DZ
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' 3675 3532 33.15 126.93 0.29 0.45
2 A' 3022 2905 84.65 92.00 0.30 0.46
3 A' 1757 1689 261.52 9.61 0.15 0.27
4 A' 1410 1355 0.06 9.71 0.66 0.79
5 A' 1170 1124 288.15 8.25 0.74 0.85
6 A' 1064 1022 87.21 9.25 0.31 0.47
7 A' 620 596 9.52 1.28 0.70 0.82
8 A" 1005 966 1.51 0.44 0.75 0.86
9 A" 494 475 142.88 3.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7108.0 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 6832.2 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/LANL2DZ
ABC
2.79011 0.37015 0.32679

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.402 0.000
O2 -0.919 -0.637 0.000
O3 1.209 0.200 0.000
H4 -0.462 1.406 0.000
H5 -1.852 -0.331 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.38731.22541.10501.9921
O21.38732.28662.09310.9817
O31.22542.28662.06063.1065
H41.10502.09312.06062.2245
H51.99210.98173.10652.2245

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 113.363 O2 C1 O3 122.011
O2 C1 H4 113.760 O3 C1 H4 124.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.066      
2 O -0.404      
3 O -0.209      
4 H 0.178      
5 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.098 2.148 0.000 4.627
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.724 -1.415 0.000
y -1.415 -17.722 0.000
z 0.000 0.000 -17.086
Traceless
 xyz
x 1.679 -1.415 0.000
y -1.415 -1.317 0.000
z 0.000 0.000 -0.362
Polar
3z2-r2-0.725
x2-y21.998
xy-1.415
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.991 0.216 0.000
y 0.216 2.215 0.000
z 0.000 0.000 1.207


<r2> (average value of r2) Å2
<r2> 39.232
(<r2>)1/2 6.264