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

using model chemistry: B1B95/aug-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 B1B95/aug-cc-pVDZ
 hartrees
Energy at 0K-189.729686
Energy at 298.15K-189.732413
HF Energy-189.729686
Nuclear repulsion energy70.331693
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 B1B95/aug-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' 3777 3618 64.96 71.29 0.17 0.29
2 A' 3096 2966 39.41 118.66 0.24 0.39
3 A' 1845 1767 379.38 11.73 0.13 0.24
4 A' 1392 1333 3.11 4.77 0.61 0.76
5 A' 1310 1255 16.35 2.31 0.18 0.30
6 A' 1152 1103 245.16 2.20 0.23 0.38
7 A' 627 601 46.98 3.03 0.33 0.50
8 A" 1058 1013 2.28 1.10 0.75 0.86
9 A" 687 658 138.76 0.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7471.3 cm-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 7156.7 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 B1B95/aug-cc-pVDZ
ABC
2.58891 0.40458 0.34990

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.029 -0.437 0.000
O3 1.157 0.105 0.000
H4 -0.373 1.457 0.000
H5 -0.655 -1.330 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33951.19971.10081.8699
O21.33952.25222.00360.9687
O31.19972.25222.04202.3119
H41.10082.00362.04202.8012
H51.86990.96872.31192.8012

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 107.121 O2 C1 O3 124.905
O2 C1 H4 110.000 O3 C1 H4 125.095
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.838      
2 O -0.296      
3 O -0.409      
4 H -0.232      
5 H 0.099      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.532 -0.257 0.000 1.553
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.192 -0.011 0.000
y -0.011 -12.855 0.000
z 0.000 0.000 -17.052
Traceless
 xyz
x -7.238 -0.011 0.000
y -0.011 6.766 0.000
z 0.000 0.000 0.472
Polar
3z2-r20.943
x2-y2-9.336
xy-0.011
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.974 0.072 0.000
y 0.072 3.477 0.000
z 0.000 0.000 2.296


<r2> (average value of r2) Å2
<r2> 37.167
(<r2>)1/2 6.096

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B1B95/aug-cc-pVDZ
 hartrees
Energy at 0K-189.723052
Energy at 298.15K 
HF Energy-189.723052
Nuclear repulsion energy70.101998
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 B1B95/aug-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' 3845 3683 67.17 96.85 0.20 0.33
2 A' 3010 2884 73.16 113.17 0.23 0.37
3 A' 1887 1808 318.02 14.46 0.20 0.33
4 A' 1405 1346 0.62 3.85 0.52 0.69
5 A' 1289 1235 330.17 1.44 0.75 0.86
6 A' 1127 1080 30.56 9.35 0.34 0.51
7 A' 659 631 9.11 0.43 0.45 0.62
8 A" 1034 991 0.02 1.26 0.75 0.86
9 A" 539 516 83.86 0.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7397.9 cm-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 7086.5 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 B1B95/aug-cc-pVDZ
ABC
2.90006 0.39179 0.34516

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.385 0.000
O2 -0.896 -0.620 0.000
O3 1.177 0.190 0.000
H4 -0.459 1.392 0.000
H5 -1.790 -0.260 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34641.19311.10721.9023
O21.34642.22592.05920.9634
O31.19312.22592.03043.0007
H41.10722.05922.03042.1213
H51.90230.96343.00072.1213

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 109.771 O2 C1 O3 122.338
O2 C1 H4 113.768 O3 C1 H4 123.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.869      
2 O -0.358      
3 O -0.422      
4 H -0.245      
5 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.627 1.550 0.000 3.944
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.006 -1.205 0.000
y -1.205 -17.427 0.000
z 0.000 0.000 -17.058
Traceless
 xyz
x 1.237 -1.205 0.000
y -1.205 -0.895 0.000
z 0.000 0.000 -0.342
Polar
3z2-r2-0.684
x2-y21.421
xy-1.205
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.450 0.100 0.000
y 0.100 3.207 0.000
z 0.000 0.000 2.305


<r2> (average value of r2) Å2
<r2> 37.694
(<r2>)1/2 6.140