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

using model chemistry: B2PLYP/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-189.719353
Energy at 298.15K-189.722071
HF Energy-189.508788
Nuclear repulsion energy70.160386
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/aug-cc-pVTZ
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' 3732 3586 67.46 71.71 0.16 0.27
2 A' 3092 2972 35.88 116.95 0.24 0.39
3 A' 1794 1724 353.06 15.02 0.11 0.19
4 A' 1407 1352 2.03 5.04 0.55 0.71
5 A' 1303 1252 9.84 2.31 0.20 0.34
6 A' 1124 1081 261.74 3.15 0.19 0.33
7 A' 627 603 40.95 3.41 0.31 0.48
8 A" 1056 1014 2.57 0.94 0.75 0.86
9 A" 677 650 136.42 0.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7405.8 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 7117.0 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 B2PLYP/aug-cc-pVTZ
ABC
2.59871 0.40117 0.34752

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 -1.031 -0.443 0.000
O3 1.161 0.112 0.000
H4 -0.378 1.447 0.000
H5 -0.657 -1.337 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34581.20141.09291.8777
O21.34582.26131.99980.9697
O31.20142.26132.03722.3250
H41.09291.99982.03722.7985
H51.87770.96972.32502.7985

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 107.261 O2 C1 O3 125.099
O2 C1 H4 109.739 O3 C1 H4 125.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.018      
2 O -0.260      
3 O -0.461      
4 H 0.531      
5 H 0.208      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.488 -0.244 0.000 1.508
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.363 -0.075 0.000
y -0.075 -13.023 -0.001
z 0.000 -0.001 -17.233
Traceless
 xyz
x -7.235 -0.075 0.000
y -0.075 6.776 -0.001
z 0.000 -0.001 0.460
Polar
3z2-r20.920
x2-y2-9.341
xy-0.075
xz0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.098 0.111 -0.000
y 0.111 3.567 0.000
z -0.000 0.000 2.409


<r2> (average value of r2) Å2
<r2> 37.438
(<r2>)1/2 6.119

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-189.712756
Energy at 298.15K 
HF Energy-189.501923
Nuclear repulsion energy69.958330
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/aug-cc-pVTZ
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' 3798 3650 65.16 103.23 0.19 0.32
2 A' 3006 2888 67.52 114.65 0.23 0.38
3 A' 1837 1766 290.10 17.75 0.16 0.28
4 A' 1418 1363 0.27 4.42 0.48 0.65
5 A' 1274 1225 306.66 1.45 0.69 0.82
6 A' 1108 1065 57.35 10.10 0.30 0.46
7 A' 658 632 9.79 0.62 0.42 0.59
8 A" 1035 995 0.04 1.10 0.75 0.86
9 A" 530 509 82.89 0.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7332.1 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 7046.1 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/aug-cc-pVTZ
ABC
2.90234 0.38938 0.34332

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.387 0.000
O2 -0.897 -0.625 0.000
O3 1.179 0.196 0.000
H4 -0.462 1.384 0.000
H5 -1.792 -0.266 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35261.19451.09931.9076
O21.35262.23302.05590.9645
O31.19452.23302.02643.0073
H41.09932.05592.02642.1194
H51.90760.96453.00732.1194

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 109.694 O2 C1 O3 122.371
O2 C1 H4 113.563 O3 C1 H4 124.066
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.031      
2 O -0.259      
3 O -0.446      
4 H 0.480      
5 H 0.194      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.582 1.570 0.000 3.911
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.151 -1.254 0.001
y -1.254 -17.622 -0.001
z 0.001 -0.001 -17.243
Traceless
 xyz
x 1.281 -1.254 0.001
y -1.254 -0.925 -0.001
z 0.001 -0.001 -0.357
Polar
3z2-r2-0.713
x2-y21.471
xy-1.254
xz0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.561 0.135 -0.001
y 0.135 3.313 0.000
z -0.001 0.000 2.427


<r2> (average value of r2) Å2
<r2> 37.932
(<r2>)1/2 6.159