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

using model chemistry: B2PLYP/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 B2PLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.711745
Energy at 298.15K-189.714464
HF Energy-189.504817
Nuclear repulsion energy70.271189
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 B2PLYP/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' 3761 3761 68.42 68.71 0.18 0.30
2 A' 3090 3090 36.21 113.14 0.25 0.40
3 A' 1803 1803 355.14 13.80 0.13 0.23
4 A' 1410 1410 2.02 5.17 0.56 0.72
5 A' 1303 1303 10.26 1.94 0.22 0.36
6 A' 1128 1128 261.77 2.99 0.19 0.33
7 A' 629 629 42.13 3.40 0.34 0.51
8 A" 1057 1057 2.19 0.92 0.75 0.86
9 A" 681 681 139.17 0.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7431.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7431.7 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 B2PLYP/6-311+G(3df,2p)
ABC
2.60424 0.40260 0.34870

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.029 -0.442 0.000
O3 1.159 0.112 0.000
H4 -0.378 1.447 0.000
H5 -0.657 -1.336 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34331.19931.09351.8756
O21.34332.25731.99850.9682
O31.19932.25732.03562.3223
H41.09351.99852.03562.7969
H51.87560.96822.32232.7969

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 107.355 O2 C1 O3 125.094
O2 C1 H4 109.772 O3 C1 H4 125.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.658      
2 O -0.454      
3 O -0.597      
4 H 0.156      
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
  -1.488 -0.246 0.000 1.508
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.408 -0.076 0.000
y -0.076 -12.981 -0.001
z 0.000 -0.001 -17.232
Traceless
 xyz
x -7.302 -0.076 0.000
y -0.076 6.839 -0.001
z 0.000 -0.001 0.462
Polar
3z2-r20.925
x2-y2-9.428
xy-0.076
xz0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.027 0.111 -0.000
y 0.111 3.444 -0.000
z -0.000 -0.000 2.294


<r2> (average value of r2) Å2
<r2> 37.355
(<r2>)1/2 6.112

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.705080
Energy at 298.15K 
HF Energy-189.497885
Nuclear repulsion energy70.067503
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 B2PLYP/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' 3827 3827 66.97 99.11 0.21 0.34
2 A' 3002 3002 68.93 110.06 0.25 0.39
3 A' 1847 1847 290.77 16.95 0.18 0.30
4 A' 1423 1423 0.23 4.45 0.51 0.68
5 A' 1276 1276 312.41 1.54 0.74 0.85
6 A' 1110 1110 51.60 9.22 0.32 0.49
7 A' 661 661 9.84 0.74 0.44 0.61
8 A" 1037 1037 0.00 1.20 0.75 0.86
9 A" 535 535 85.66 0.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7359.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7359.5 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 B2PLYP/6-311+G(3df,2p)
ABC
2.91191 0.39061 0.34441

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.386 0.000
O2 -0.896 -0.625 0.000
O3 1.177 0.196 0.000
H4 -0.463 1.383 0.000
H5 -1.790 -0.268 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34991.19251.10011.9058
O21.34992.22932.05390.9632
O31.19252.22932.02513.0036
H41.10012.05392.02512.1185
H51.90580.96323.00362.1185

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 109.833 O2 C1 O3 122.412
O2 C1 H4 113.536 O3 C1 H4 124.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.642      
2 O -0.446      
3 O -0.565      
4 H 0.136      
5 H 0.232      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.610 1.593 0.000 3.946
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.125 -1.266 0.001
y -1.266 -17.633 -0.001
z 0.001 -0.001 -17.234
Traceless
 xyz
x 1.308 -1.266 0.001
y -1.266 -0.954 -0.001
z 0.001 -0.001 -0.355
Polar
3z2-r2-0.709
x2-y21.508
xy-1.266
xz0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.453 0.140 -0.000
y 0.140 3.206 -0.000
z -0.000 -0.000 2.307


<r2> (average value of r2) Å2
<r2> 37.845
(<r2>)1/2 6.152