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

using model chemistry: wB97X-D/6-311G*

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 wB97X-D/6-311G*
 hartrees
Energy at 0K-189.747883
Energy at 298.15K-189.750635
HF Energy-189.747883
Nuclear repulsion energy70.531707
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 wB97X-D/6-311G*
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' 3799 3799 41.42 70.02 0.30 0.47
2 A' 3088 3088 57.33 104.88 0.28 0.44
3 A' 1880 1880 376.22 5.59 0.25 0.41
4 A' 1431 1431 6.02 9.12 0.62 0.76
5 A' 1338 1338 8.44 0.48 0.66 0.80
6 A' 1175 1175 267.65 2.00 0.19 0.31
7 A' 644 644 54.17 4.11 0.58 0.74
8 A" 1069 1069 1.27 1.47 0.75 0.86
9 A" 725 725 178.38 1.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7575.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7575.0 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 wB97X-D/6-311G*
ABC
2.61272 0.40629 0.35161

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.024 -0.440 0.000
O3 1.154 0.112 0.000
H4 -0.384 1.448 0.000
H5 -0.659 -1.335 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33681.19421.09761.8737
O21.33682.24661.99370.9659
O31.19422.24662.03682.3192
H41.09761.99372.03682.7960
H51.87370.96592.31922.7960

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 107.824 O2 C1 O3 125.058
O2 C1 H4 109.571 O3 C1 H4 125.371
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.193      
2 O -0.473      
3 O -0.328      
4 H 0.203      
5 H 0.406      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.389 -0.430 0.000 1.454
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.065 -0.073 0.000
y -0.073 -12.355 0.000
z 0.000 0.000 -16.736
Traceless
 xyz
x -7.520 -0.073 0.000
y -0.073 7.046 0.000
z 0.000 0.000 0.474
Polar
3z2-r20.949
x2-y2-9.711
xy-0.073
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.126 0.037 0.000
y 0.037 2.793 0.000
z 0.000 0.000 1.418


<r2> (average value of r2) Å2
<r2> 36.852
(<r2>)1/2 6.071

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/6-311G*
 hartrees
Energy at 0K-189.738912
Energy at 298.15K 
HF Energy-189.738912
Nuclear repulsion energy70.292451
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 wB97X-D/6-311G*
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' 3861 3861 41.19 83.06 0.31 0.47
2 A' 2978 2978 105.95 100.59 0.28 0.44
3 A' 1926 1926 308.99 7.68 0.20 0.34
4 A' 1458 1458 3.18 7.23 0.66 0.79
5 A' 1315 1315 358.28 3.82 0.64 0.78
6 A' 1142 1142 36.80 6.50 0.45 0.62
7 A' 677 677 11.31 0.95 0.67 0.80
8 A" 1052 1052 0.92 1.87 0.75 0.86
9 A" 541 541 114.55 1.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7474.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7474.5 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 wB97X-D/6-311G*
ABC
2.94635 0.39259 0.34643

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.381 0.000
O2 -0.892 -0.624 0.000
O3 1.173 0.200 0.000
H4 -0.465 1.385 0.000
H5 -1.788 -0.277 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34391.18701.10601.9050
O21.34392.22332.05390.9609
O31.18702.22332.02142.9989
H41.10602.05392.02142.1240
H51.90500.96092.99892.1240

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 110.379 O2 C1 O3 122.795
O2 C1 H4 113.583 O3 C1 H4 123.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.194      
2 O -0.461      
3 O -0.300      
4 H 0.158      
5 H 0.408      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.760 1.655 0.000 4.108
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.199 -1.280 0.000
y -1.280 -17.323 0.000
z 0.000 0.000 -16.746
Traceless
 xyz
x 1.836 -1.280 0.000
y -1.280 -1.350 0.000
z 0.000 0.000 -0.486
Polar
3z2-r2-0.971
x2-y22.124
xy-1.280
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.675 0.079 0.000
y 0.079 2.355 0.000
z 0.000 0.000 1.420


<r2> (average value of r2) Å2
<r2> 37.343
(<r2>)1/2 6.111