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

using model chemistry: PBEPBE/cc-pVDZ

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 PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-189.572635
Energy at 298.15K-189.575331
HF Energy-189.572635
Nuclear repulsion energy69.487369
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 PBEPBE/cc-pVDZ
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' 3546 3525 29.66 97.47 0.29 0.44
2 A' 2949 2932 60.98 137.73 0.28 0.44
3 A' 1792 1782 285.21 5.17 0.20 0.33
4 A' 1346 1338 2.43 12.21 0.67 0.80
5 A' 1270 1262 8.50 0.41 0.28 0.44
6 A' 1096 1090 197.66 1.65 0.39 0.57
7 A' 603 600 43.21 4.62 0.58 0.73
8 A" 1000 994 3.51 2.24 0.75 0.86
9 A" 704 700 119.99 2.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7153.1 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 7111.7 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 PBEPBE/cc-pVDZ
ABC
2.53989 0.39462 0.34156

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.424 0.000
O2 -1.043 -0.443 0.000
O3 1.172 0.110 0.000
H4 -0.403 1.468 0.000
H5 -0.630 -1.341 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35601.21291.11891.8735
O21.35602.28222.01540.9875
O31.21292.28222.07882.3131
H41.11892.01542.07882.8176
H51.87350.98752.31312.8176

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 105.069 O2 C1 O3 125.253
O2 C1 H4 108.667 O3 C1 H4 126.080
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.170      
2 O -0.139      
3 O -0.210      
4 H 0.028      
5 H 0.151      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.311 -0.471 0.000 1.393
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.051 -0.070 0.000
y -0.070 -12.902 0.000
z 0.000 0.000 -16.632
Traceless
 xyz
x -6.284 -0.070 0.000
y -0.070 5.940 0.000
z 0.000 0.000 0.345
Polar
3z2-r20.689
x2-y2-8.149
xy-0.070
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.208 0.075 0.000
y 0.075 3.143 0.000
z 0.000 0.000 1.399


<r2> (average value of r2) Å2
<r2> 37.465
(<r2>)1/2 6.121

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-189.565030
Energy at 298.15K 
HF Energy-189.565030
Nuclear repulsion energy69.284544
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 PBEPBE/cc-pVDZ
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' 3617 3596 25.40 129.33 0.29 0.45
2 A' 2837 2821 112.74 118.62 0.28 0.44
3 A' 1837 1826 235.71 9.27 0.24 0.39
4 A' 1354 1346 0.27 9.07 0.65 0.79
5 A' 1242 1235 279.51 4.16 0.74 0.85
6 A' 1084 1077 25.43 8.96 0.53 0.70
7 A' 634 630 8.56 0.54 0.75 0.86
8 A" 987 981 0.10 2.93 0.75 0.86
9 A" 544 541 75.27 3.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7067.1 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 7026.1 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 PBEPBE/cc-pVDZ
ABC
2.81553 0.38359 0.33760

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.387 0.000
O2 -0.905 -0.630 0.000
O3 1.191 0.193 0.000
H4 -0.480 1.408 0.000
H5 -1.802 -0.232 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36171.20631.12751.9053
O21.36172.25152.08150.9811
O31.20632.25152.06553.0225
H41.12752.08152.06552.1061
H51.90530.98113.02252.1061

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 107.725 O2 C1 O3 122.385
O2 C1 H4 113.145 O3 C1 H4 124.469
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.160      
2 O -0.121      
3 O -0.181      
4 H -0.005      
5 H 0.148      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.315 1.283 0.000 3.555
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.175 -1.049 0.000
y -1.049 -17.150 0.000
z 0.000 0.000 -16.638
Traceless
 xyz
x 1.719 -1.049 0.000
y -1.049 -1.244 0.000
z 0.000 0.000 -0.475
Polar
3z2-r2-0.951
x2-y21.976
xy-1.049
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.942 0.088 0.000
y 0.088 2.568 0.000
z 0.000 0.000 1.396


<r2> (average value of r2) Å2
<r2> 37.973
(<r2>)1/2 6.162