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

using model chemistry: HSEh1PBE/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 HSEh1PBE/3-21G*
 hartrees
Energy at 0K-188.510848
Energy at 298.15K-188.513562
HF Energy-188.510848
Nuclear repulsion energy69.138706
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 HSEh1PBE/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' 3514 3373 19.28 96.38 0.32 0.49
2 A' 3117 2992 47.50 101.58 0.28 0.44
3 A' 1794 1722 225.34 3.80 0.25 0.40
4 A' 1432 1374 1.57 11.89 0.69 0.81
5 A' 1342 1288 10.33 1.16 0.45 0.62
6 A' 1090 1047 228.35 2.79 0.18 0.30
7 A' 616 591 54.40 4.93 0.65 0.78
8 A" 1086 1042 6.12 1.90 0.75 0.86
9 A" 697 669 193.20 4.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7343.8 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 7049.3 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 HSEh1PBE/3-21G*
ABC
2.53343 0.38928 0.33743

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.430 0.000
O2 -1.041 -0.454 0.000
O3 1.178 0.124 0.000
H4 -0.413 1.442 0.000
H5 -0.683 -1.383 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36651.21741.09241.9377
O21.36652.29371.99770.9956
O31.21742.29372.06582.3946
H41.09241.99772.06582.8378
H51.93770.99562.39462.8378

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 109.236 O2 C1 O3 125.068
O2 C1 H4 108.159 O3 C1 H4 126.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.410      
2 O -0.553      
3 O -0.463      
4 H 0.228      
5 H 0.378      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.203 -0.545 0.000 1.321
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.147 -0.061 0.000
y -0.061 -12.183 0.000
z 0.000 0.000 -16.538
Traceless
 xyz
x -7.786 -0.061 0.000
y -0.061 7.159 0.000
z 0.000 0.000 0.627
Polar
3z2-r21.254
x2-y2-9.963
xy-0.061
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.743 0.089 0.000
y 0.089 2.570 0.000
z 0.000 0.000 0.877


<r2> (average value of r2) Å2
<r2> 37.885
(<r2>)1/2 6.155

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HSEh1PBE/3-21G*
 hartrees
Energy at 0K-188.500346
Energy at 298.15K 
HF Energy-188.500346
Nuclear repulsion energy69.000389
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 HSEh1PBE/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' 3560 3417 23.45 118.08 0.31 0.47
2 A' 2983 2863 96.59 80.92 0.31 0.47
3 A' 1857 1783 189.69 5.27 0.16 0.28
4 A' 1469 1410 0.23 10.98 0.69 0.82
5 A' 1221 1172 281.91 7.92 0.73 0.84
6 A' 1126 1081 63.33 8.44 0.28 0.44
7 A' 655 629 9.01 0.93 0.73 0.85
8 A" 1076 1033 0.19 2.28 0.75 0.86
9 A" 492 472 124.13 3.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7219.1 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 6929.6 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 HSEh1PBE/3-21G*
ABC
2.84534 0.37856 0.33411

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.394 0.000
O2 -0.907 -0.633 0.000
O3 1.195 0.201 0.000
H4 -0.471 1.390 0.000
H5 -1.837 -0.295 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37011.21091.10231.9616
O21.37012.26192.06970.9897
O31.21092.26192.04753.0725
H41.10232.06972.04752.1685
H51.96160.98973.07252.1685

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 111.429 O2 C1 O3 122.291
O2 C1 H4 113.233 O3 C1 H4 124.476
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.438      
2 O -0.554      
3 O -0.439      
4 H 0.174      
5 H 0.380      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.686 1.706 0.000 4.062
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.009 -1.203 0.000
y -1.203 -17.364 0.000
z 0.000 0.000 -16.537
Traceless
 xyz
x 1.941 -1.203 0.000
y -1.203 -1.590 0.000
z 0.000 0.000 -0.351
Polar
3z2-r2-0.701
x2-y22.354
xy-1.203
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.482 0.118 0.000
y 0.118 1.979 0.000
z 0.000 0.000 0.870


<r2> (average value of r2) Å2
<r2> 38.273
(<r2>)1/2 6.186