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

using model chemistry: BLYP/cc-pVTZ

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 BLYP/cc-pVTZ
 hartrees
Energy at 0K-189.808846
Energy at 298.15K-189.811526
HF Energy-189.808846
Nuclear repulsion energy69.470081
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 BLYP/cc-pVTZ
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' 3561 3550 33.59 88.44 0.25 0.40
2 A' 2952 2943 53.02 134.67 0.27 0.43
3 A' 1745 1740 296.61 7.03 0.20 0.33
4 A' 1362 1358 1.36 8.81 0.63 0.77
5 A' 1260 1256 2.69 0.73 0.33 0.49
6 A' 1058 1055 232.89 1.77 0.31 0.48
7 A' 603 601 36.33 4.68 0.48 0.65
8 A" 1006 1003 3.58 1.39 0.75 0.86
9 A" 677 675 124.81 1.83 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7111.8 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 7090.5 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 BLYP/cc-pVTZ
ABC
2.56524 0.39229 0.34026

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.425 0.000
O2 -1.040 -0.456 0.000
O3 1.171 0.126 0.000
H4 -0.401 1.453 0.000
H5 -0.649 -1.357 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36321.20891.10381.8964
O21.36322.28672.01350.9815
O31.20892.28672.05782.3482
H41.10382.01352.05782.8209
H51.89640.98152.34822.8209

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 106.830 O2 C1 O3 125.406
O2 C1 H4 108.959 O3 C1 H4 125.635
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.247      
2 O -0.230      
3 O -0.274      
4 H 0.046      
5 H 0.211      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.396 -0.365 0.000 1.443
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.888 -0.098 0.000
y -0.098 -13.084 0.000
z 0.000 0.000 -17.058
Traceless
 xyz
x -6.817 -0.098 0.000
y -0.098 6.389 0.000
z 0.000 0.000 0.428
Polar
3z2-r20.857
x2-y2-8.804
xy-0.098
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.695 0.117 0.000
y 0.117 3.440 0.000
z 0.000 0.000 1.901


<r2> (average value of r2) Å2
<r2> 37.873
(<r2>)1/2 6.154

Conformer 2 (CS)

Jump to S1C1
Energy calculated at BLYP/cc-pVTZ
 hartrees
Energy at 0K-189.802363
Energy at 298.15K 
HF Energy-189.802363
Nuclear repulsion energy69.282778
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 BLYP/cc-pVTZ
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' 3620 3609 27.29 130.61 0.26 0.41
2 A' 2857 2848 98.08 121.02 0.27 0.43
3 A' 1790 1785 235.77 11.50 0.24 0.38
4 A' 1372 1368 0.33 6.81 0.61 0.76
5 A' 1229 1226 255.47 4.58 0.72 0.84
6 A' 1049 1046 68.25 7.82 0.47 0.64
7 A' 632 630 8.72 0.50 0.68 0.81
8 A" 987 984 0.01 1.91 0.75 0.86
9 A" 534 533 76.36 2.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7035.1 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 7014.0 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 BLYP/cc-pVTZ
ABC
2.84764 0.38167 0.33656

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.390 0.000
O2 -0.902 -0.640 0.000
O3 1.188 0.207 0.000
H4 -0.481 1.392 0.000
H5 -1.807 -0.272 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36961.20231.11101.9241
O21.36962.25582.07520.9764
O31.20232.25582.04663.0330
H41.11102.07522.04662.1274
H51.92410.97643.03302.1274

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 109.050 O2 C1 O3 122.461
O2 C1 H4 113.150 O3 C1 H4 124.389
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.239      
2 O -0.189      
3 O -0.245      
4 H 0.001      
5 H 0.193      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.429 1.400 0.000 3.704
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.838 -1.099 0.000
y -1.099 -17.517 0.000
z 0.000 0.000 -17.053
Traceless
 xyz
x 1.448 -1.099 0.000
y -1.099 -1.072 0.000
z 0.000 0.000 -0.376
Polar
3z2-r2-0.751
x2-y21.680
xy-1.099
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.373 0.137 0.000
y 0.137 2.981 0.000
z 0.000 0.000 1.893


<r2> (average value of r2) Å2
<r2> 38.346
(<r2>)1/2 6.192