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

using model chemistry: B3LYP/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-189.859240
Energy at 298.15K-189.861956
HF Energy-189.859240
Nuclear repulsion energy70.310284
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/aug-cc-pVQZ
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' 3723 3607 61.15 75.73 0.17 0.29
2 A' 3046 2951 40.45 121.70 0.25 0.39
3 A' 1813 1756 372.80 13.83 0.10 0.18
4 A' 1404 1361 2.52 4.65 0.63 0.77
5 A' 1299 1259 9.16 2.23 0.25 0.40
6 A' 1122 1087 262.52 2.25 0.27 0.43
7 A' 631 611 41.57 3.28 0.31 0.47
8 A" 1054 1021 1.96 1.10 0.75 0.86
9 A" 676 655 136.97 0.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7383.3 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 7153.7 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 B3LYP/aug-cc-pVQZ
ABC
2.60788 0.40297 0.34904

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.027 -0.446 0.000
O3 1.157 0.117 0.000
H4 -0.383 1.447 0.000
H5 -0.660 -1.343 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34351.19621.09581.8828
O21.34352.25551.99970.9691
O31.19622.25552.03472.3312
H41.09581.99972.03472.8039
H51.88280.96912.33122.8039

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 107.908 O2 C1 O3 125.169
O2 C1 H4 109.709 O3 C1 H4 125.123
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.273      
2 O -0.533      
3 O -0.565      
4 H 0.493      
5 H 0.332      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.519 -0.278 0.000 1.545
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.309 -0.055 0.000
y -0.055 -12.993 0.000
z 0.000 0.000 -17.161
Traceless
 xyz
x -7.233 -0.055 0.000
y -0.055 6.743 0.000
z 0.000 0.000 0.490
Polar
3z2-r20.980
x2-y2-9.317
xy-0.055
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.083 0.107 0.000
y 0.107 3.623 0.000
z 0.000 0.000 2.435


<r2> (average value of r2) Å2
<r2> 37.312
(<r2>)1/2 6.108

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYP/aug-cc-pVQZ
 hartrees
Energy at 0K-189.852948
Energy at 298.15K 
HF Energy-189.852948
Nuclear repulsion energy70.106223
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/aug-cc-pVQZ
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' 3788 3670 59.40 106.63 0.20 0.33
2 A' 2962 2869 74.48 116.55 0.24 0.38
3 A' 1857 1799 309.49 16.77 0.16 0.28
4 A' 1416 1372 0.44 3.69 0.56 0.72
5 A' 1270 1231 310.61 1.68 0.59 0.74
6 A' 1105 1071 56.85 9.14 0.35 0.52
7 A' 663 642 9.34 0.40 0.44 0.61
8 A" 1034 1002 0.00 1.30 0.75 0.86
9 A" 532 516 83.07 0.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7313.7 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 7086.2 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/aug-cc-pVQZ
ABC
2.91620 0.39101 0.34478

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.386 0.000
O2 -0.893 -0.628 0.000
O3 1.175 0.200 0.000
H4 -0.467 1.384 0.000
H5 -1.792 -0.280 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35031.18971.10201.9114
O21.35032.22762.05610.9641
O31.18972.22762.02393.0057
H41.10202.05612.02392.1269
H51.91140.96413.00572.1269

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 110.239 O2 C1 O3 122.438
O2 C1 H4 113.557 O3 C1 H4 124.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.345      
2 O -0.552      
3 O -0.558      
4 H 0.428      
5 H 0.336      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.605 1.515 0.000 3.910
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.125 -1.189 0.000
y -1.189 -17.584 0.000
z 0.000 0.000 -17.173
Traceless
 xyz
x 1.253 -1.189 0.000
y -1.189 -0.935 0.000
z 0.000 0.000 -0.318
Polar
3z2-r2-0.636
x2-y21.459
xy-1.189
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.566 0.130 0.000
y 0.130 3.355 0.000
z 0.000 0.000 2.454


<r2> (average value of r2) Å2
<r2> 37.805
(<r2>)1/2 6.149