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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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 B3LYPultrafine/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.840768
Energy at 298.15K-189.843484
HF Energy-189.840768
Nuclear repulsion energy70.319659
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 B3LYPultrafine/6-311+G(3df,2p)
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' 3740 3740 60.96 72.74 0.19 0.32
2 A' 3044 3044 39.86 117.76 0.25 0.41
3 A' 1819 1819 373.98 12.27 0.13 0.23
4 A' 1404 1404 2.43 4.78 0.63 0.77
5 A' 1298 1298 9.22 1.82 0.25 0.40
6 A' 1125 1125 261.50 2.23 0.25 0.41
7 A' 630 630 42.53 3.32 0.34 0.51
8 A" 1053 1053 1.76 1.01 0.75 0.86
9 A" 677 677 139.27 0.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7395.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7395.3 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 B3LYPultrafine/6-311+G(3df,2p)
ABC
2.60671 0.40323 0.34921

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 -1.027 -0.445 0.000
O3 1.157 0.116 0.000
H4 -0.382 1.448 0.000
H5 -0.660 -1.342 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34291.19631.09651.8819
O21.34292.25491.99990.9694
O31.19632.25492.03542.3297
H41.09651.99992.03542.8040
H51.88190.96942.32972.8040

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 107.861 O2 C1 O3 125.157
O2 C1 H4 109.721 O3 C1 H4 125.121
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.624      
2 O -0.440      
3 O -0.582      
4 H 0.156      
5 H 0.243      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.522 -0.272 0.000 1.546
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.390 -0.065 0.000
y -0.065 -12.955 0.000
z 0.000 0.000 -17.176
Traceless
 xyz
x -7.324 -0.065 0.000
y -0.065 6.828 0.000
z 0.000 0.000 0.497
Polar
3z2-r20.993
x2-y2-9.435
xy-0.065
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.014 0.109 0.000
y 0.109 3.493 0.000
z 0.000 0.000 2.302


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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYPultrafine/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.834354
Energy at 298.15K 
HF Energy-189.834354
Nuclear repulsion energy70.112526
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 B3LYPultrafine/6-311+G(3df,2p)
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' 3805 3805 60.02 103.20 0.22 0.36
2 A' 2959 2959 74.34 111.50 0.25 0.40
3 A' 1863 1863 309.41 15.75 0.19 0.32
4 A' 1416 1416 0.37 3.68 0.58 0.73
5 A' 1269 1269 314.52 1.78 0.69 0.82
6 A' 1106 1106 51.42 8.50 0.37 0.54
7 A' 662 662 9.32 0.52 0.47 0.64
8 A" 1034 1034 0.00 1.31 0.75 0.86
9 A" 534 534 84.94 0.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7323.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7323.7 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 B3LYPultrafine/6-311+G(3df,2p)
ABC
2.91682 0.39112 0.34488

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.385 0.000
O2 -0.893 -0.627 0.000
O3 1.175 0.200 0.000
H4 -0.467 1.384 0.000
H5 -1.792 -0.279 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34971.18981.10291.9111
O21.34972.22722.05600.9644
O31.18982.22722.02473.0057
H41.10292.05602.02472.1265
H51.91110.96443.00572.1265

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 110.245 O2 C1 O3 122.456
O2 C1 H4 113.542 O3 C1 H4 124.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.607      
2 O -0.430      
3 O -0.550      
4 H 0.136      
5 H 0.237      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.634 1.548 0.000 3.950
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.128 -1.215 0.000
y -1.215 -17.604 0.000
z 0.000 0.000 -17.179
Traceless
 xyz
x 1.263 -1.215 0.000
y -1.215 -0.950 0.000
z 0.000 0.000 -0.313
Polar
3z2-r2-0.626
x2-y21.476
xy-1.215
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.469 0.135 0.000
y 0.135 3.233 0.000
z 0.000 0.000 2.315


<r2> (average value of r2) Å2
<r2> 37.804
(<r2>)1/2 6.149