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

using model chemistry: B3PW91/STO-3G

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 B3PW91/STO-3G
 hartrees
Energy at 0K-187.108669
Energy at 298.15K-187.111209
HF Energy-187.108669
Nuclear repulsion energy67.448873
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 B3PW91/STO-3G
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' 3734 3304 15.57 48.10 0.30 0.46
2 A' 3270 2894 9.66 47.04 0.37 0.54
3 A' 1893 1675 90.99 2.60 0.09 0.16
4 A' 1488 1317 1.23 14.99 0.74 0.85
5 A' 1410 1247 8.74 3.38 0.14 0.24
6 A' 1132 1002 88.01 1.99 0.12 0.22
7 A' 560 495 29.55 3.49 0.60 0.75
8 A" 986 873 10.43 0.19 0.75 0.86
9 A" 673 595 75.59 4.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7572.3 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 6701.5 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 B3PW91/STO-3G
ABC
2.37407 0.37269 0.32212

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
O2 -1.075 -0.467 0.000
O3 1.202 0.117 0.000
H4 -0.425 1.485 0.000
H5 -0.589 -1.371 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.41131.24671.12131.9114
O21.41132.35082.05731.0264
O31.24672.35082.12592.3285
H41.12132.05732.12592.8607
H51.91141.02642.32852.8607

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 102.117 O2 C1 O3 124.246
O2 C1 H4 108.104 O3 C1 H4 127.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.134      
2 O -0.213      
3 O -0.208      
4 H 0.080      
5 H 0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.742 -0.488 0.000 0.888
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.064 -0.284 0.000
y -0.284 -12.304 0.000
z 0.000 0.000 -14.955
Traceless
 xyz
x -5.434 -0.284 0.000
y -0.284 4.706 0.000
z 0.000 0.000 0.728
Polar
3z2-r21.457
x2-y2-6.760
xy-0.284
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.956 0.090 0.000
y 0.090 1.841 0.000
z 0.000 0.000 0.399


<r2> (average value of r2) Å2
<r2> 38.117
(<r2>)1/2 6.174

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-187.101228
Energy at 298.15K 
HF Energy-187.101228
Nuclear repulsion energy67.131116
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 B3PW91/STO-3G
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 3328 14.83 58.29 0.30 0.46
2 A' 3166 2802 28.08 35.30 0.40 0.57
3 A' 1926 1704 77.17 2.02 0.16 0.28
4 A' 1462 1294 2.29 8.08 0.66 0.79
5 A' 1399 1238 111.06 11.38 0.64 0.78
6 A' 1154 1021 44.69 7.30 0.22 0.36
7 A' 597 529 6.08 0.76 0.69 0.81
8 A" 935 828 0.27 0.69 0.75 0.86
9 A" 504 446 49.98 4.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7451.6 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 6594.7 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 B3PW91/STO-3G
ABC
2.60444 0.36130 0.31729

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.408 0.000
O2 -0.933 -0.660 0.000
O3 1.225 0.199 0.000
H4 -0.494 1.423 0.000
H5 -1.840 -0.185 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.41851.24291.12831.9334
O21.41852.32332.12871.0233
O31.24292.32332.10993.0893
H41.12832.12872.10992.0974
H51.93341.02333.08932.0974

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 103.522 O2 C1 O3 121.471
O2 C1 H4 112.905 O3 C1 H4 125.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.139      
2 O -0.211      
3 O -0.190      
4 H 0.060      
5 H 0.203      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.572 1.236 0.000 2.853
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.196 -1.245 0.000
y -1.245 -15.719 0.000
z 0.000 0.000 -14.958
Traceless
 xyz
x 1.143 -1.245 0.000
y -1.245 -1.141 0.000
z 0.000 0.000 -0.001
Polar
3z2-r2-0.002
x2-y21.523
xy-1.245
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.696 0.121 0.000
y 0.121 1.226 0.000
z 0.000 0.000 0.393


<r2> (average value of r2) Å2
<r2> 38.811
(<r2>)1/2 6.230