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

using model chemistry: HSEh1PBE/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 HSEh1PBE/cc-pVTZ
 hartrees
Energy at 0K-189.649162
Energy at 298.15K-189.651897
HF Energy-189.649162
Nuclear repulsion energy70.531913
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/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' 3773 3626 60.36 69.55 0.24 0.39
2 A' 3062 2942 47.56 114.68 0.25 0.41
3 A' 1857 1785 350.28 6.99 0.22 0.36
4 A' 1407 1352 3.05 6.89 0.58 0.73
5 A' 1321 1269 15.48 0.94 0.27 0.43
6 A' 1149 1105 240.68 1.63 0.23 0.37
7 A' 636 611 47.24 3.55 0.47 0.64
8 A" 1064 1022 1.40 1.15 0.75 0.86
9 A" 692 666 139.62 1.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7479.9 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 7188.9 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/cc-pVTZ
ABC
2.61905 0.40605 0.35155

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 -1.025 -0.439 0.000
O3 1.154 0.111 0.000
H4 -0.380 1.448 0.000
H5 -0.650 -1.331 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33671.19431.09781.8655
O21.33672.24801.99500.9674
O31.19432.24802.03492.3090
H41.09781.99502.03492.7920
H51.86550.96742.30902.7920

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 107.033 O2 C1 O3 125.197
O2 C1 H4 109.671 O3 C1 H4 125.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.251      
2 O -0.233      
3 O -0.295      
4 H 0.058      
5 H 0.220      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.495 -0.345 0.000 1.535
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.741 -0.055 0.000
y -0.055 -12.713 0.000
z 0.000 0.000 -16.832
Traceless
 xyz
x -6.968 -0.055 0.000
y -0.055 6.573 0.000
z 0.000 0.000 0.395
Polar
3z2-r20.790
x2-y2-9.028
xy-0.055
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.477 0.058 0.000
y 0.058 3.145 0.000
z 0.000 0.000 1.844


<r2> (average value of r2) Å2
<r2> 36.872
(<r2>)1/2 6.072

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HSEh1PBE/cc-pVTZ
 hartrees
Energy at 0K-189.642218
Energy at 298.15K 
HF Energy-189.642218
Nuclear repulsion energy70.312606
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/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' 3843 3694 62.50 89.64 0.25 0.40
2 A' 2971 2855 87.78 106.21 0.25 0.40
3 A' 1903 1829 292.69 9.20 0.23 0.38
4 A' 1423 1368 0.57 5.87 0.57 0.72
5 A' 1291 1240 328.48 2.20 0.72 0.83
6 A' 1137 1092 30.74 7.04 0.41 0.58
7 A' 669 643 9.36 0.62 0.58 0.74
8 A" 1045 1005 0.11 1.41 0.75 0.86
9 A" 538 517 85.11 1.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7409.6 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 7121.4 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/cc-pVTZ
ABC
2.94003 0.39320 0.34682

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.381 0.000
O2 -0.892 -0.623 0.000
O3 1.173 0.197 0.000
H4 -0.466 1.383 0.000
H5 -1.784 -0.263 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34301.18761.10481.8968
O21.34302.22222.05010.9619
O31.18762.22222.02332.9931
H41.10482.05012.02332.1082
H51.89680.96192.99312.1082

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 109.655 O2 C1 O3 122.720
O2 C1 H4 113.408 O3 C1 H4 123.872
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.242      
2 O -0.190      
3 O -0.264      
4 H 0.012      
5 H 0.201      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.601 1.462 0.000 3.887
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.573 -1.160 0.000
y -1.160 -17.220 0.000
z 0.000 0.000 -16.829
Traceless
 xyz
x 1.452 -1.160 0.000
y -1.160 -1.019 0.000
z 0.000 0.000 -0.432
Polar
3z2-r2-0.865
x2-y21.647
xy-1.160
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.006 0.084 0.000
y 0.084 2.776 0.000
z 0.000 0.000 1.836


<r2> (average value of r2) Å2
<r2> 37.378
(<r2>)1/2 6.114