return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/3-21G

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/3-21G
 hartrees
Energy at 0K-188.697178
Energy at 298.15K-188.699881
HF Energy-188.697178
Nuclear repulsion energy68.874235
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/3-21G
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' 3448 3327 10.86 98.96 0.33 0.49
2 A' 3090 2981 49.95 105.97 0.29 0.45
3 A' 1765 1703 215.26 3.63 0.24 0.38
4 A' 1426 1376 1.82 12.55 0.69 0.82
5 A' 1329 1283 7.71 1.36 0.50 0.67
6 A' 1065 1028 222.29 2.70 0.18 0.30
7 A' 608 587 49.71 5.14 0.64 0.78
8 A" 1074 1036 6.09 1.96 0.75 0.86
9 A" 688 664 180.26 4.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7246.6 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 6992.3 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 B3LYP/3-21G
ABC
2.52162 0.38577 0.33459

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
O2 -1.045 -0.461 0.000
O3 1.182 0.131 0.000
H4 -0.421 1.441 0.000
H5 -0.676 -1.391 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37501.21991.09281.9445
O21.37502.30412.00220.9998
O31.21992.30412.07022.4014
H41.09282.00222.07022.8433
H51.94450.99982.40142.8433

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 108.903 O2 C1 O3 125.125
O2 C1 H4 107.906 O3 C1 H4 126.969
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.412      
2 O -0.531      
3 O -0.449      
4 H 0.206      
5 H 0.362      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.153 -0.536 0.000 1.272
CHELPG        
AIM        
ESP -1.144 -0.542 0.000 1.265


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.029 -0.102 0.000
y -0.102 -12.310 0.000
z 0.000 0.000 -16.499
Traceless
 xyz
x -7.625 -0.102 0.000
y -0.102 6.954 0.000
z 0.000 0.000 0.671
Polar
3z2-r21.342
x2-y2-9.719
xy-0.102
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.766 0.099 0.000
y 0.099 2.637 0.000
z 0.000 0.000 0.874


<r2> (average value of r2) Å2
<r2> 38.100
(<r2>)1/2 6.173

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-188.686990
Energy at 298.15K 
HF Energy-188.686990
Nuclear repulsion energy68.728489
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/3-21G
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' 3485 3363 12.79 124.40 0.31 0.47
2 A' 2957 2853 99.80 81.50 0.32 0.48
3 A' 1828 1764 179.56 5.17 0.16 0.27
4 A' 1460 1409 0.27 11.31 0.69 0.82
5 A' 1216 1174 248.33 9.11 0.75 0.86
6 A' 1095 1056 84.08 8.27 0.26 0.41
7 A' 646 623 8.79 0.91 0.73 0.85
8 A" 1063 1026 0.16 2.37 0.75 0.86
9 A" 489 472 115.17 4.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7119.7 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 6869.8 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/3-21G
ABC
2.81676 0.37563 0.33143

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.397 0.000
O2 -0.908 -0.641 0.000
O3 1.198 0.207 0.000
H4 -0.478 1.391 0.000
H5 -1.842 -0.297 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37941.21341.10261.9681
O21.37942.27092.07670.9946
O31.21342.27092.05243.0815
H41.10262.07672.05242.1697
H51.96810.99463.08152.1697

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 110.959 O2 C1 O3 122.156
O2 C1 H4 113.113 O3 C1 H4 124.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.438      
2 O -0.531      
3 O -0.425      
4 H 0.154      
5 H 0.364      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.574 1.655 0.000 3.938
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.060 -1.173 0.000
y -1.173 -17.379 0.000
z 0.000 0.000 -16.497
Traceless
 xyz
x 1.879 -1.173 0.000
y -1.173 -1.601 0.000
z 0.000 0.000 -0.278
Polar
3z2-r2-0.555
x2-y22.320
xy-1.173
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.548 0.131 0.000
y 0.131 2.011 0.000
z 0.000 0.000 0.867


<r2> (average value of r2) Å2
<r2> 38.496
(<r2>)1/2 6.204