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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-189.606207
Energy at 298.15K-189.608935
HF Energy-189.606207
Nuclear repulsion energy70.226301
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/aug-cc-pVDZ
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' 3765 3623 63.02 72.05 0.17 0.29
2 A' 3085 2969 39.88 120.61 0.24 0.39
3 A' 1839 1769 377.63 11.81 0.13 0.23
4 A' 1390 1338 2.64 4.76 0.63 0.77
5 A' 1311 1262 13.35 2.24 0.17 0.29
6 A' 1151 1107 244.77 2.26 0.25 0.39
7 A' 629 606 45.55 3.09 0.33 0.49
8 A" 1057 1017 2.49 1.12 0.75 0.86
9 A" 688 662 137.80 0.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7457.8 cm-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 7175.9 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/aug-cc-pVDZ
ABC
2.58400 0.40324 0.34881

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.031 -0.437 0.000
O3 1.159 0.105 0.000
H4 -0.375 1.459 0.000
H5 -0.656 -1.332 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34101.20151.10371.8718
O21.34102.25602.00640.9703
O31.20152.25602.04602.3154
H41.10372.00642.04602.8054
H51.87180.97032.31542.8054

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 107.070 O2 C1 O3 124.985
O2 C1 H4 109.937 O3 C1 H4 125.078
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.820      
2 O -0.317      
3 O -0.426      
4 H -0.187      
5 H 0.110      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.545 -0.263 0.000 1.567
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.246 -0.006 0.000
y -0.006 -12.900 0.000
z 0.000 0.000 -17.121
Traceless
 xyz
x -7.236 -0.006 0.000
y -0.006 6.784 0.000
z 0.000 0.000 0.452
Polar
3z2-r20.904
x2-y2-9.346
xy-0.006
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.010 0.073 0.000
y 0.073 3.513 0.000
z 0.000 0.000 2.320


<r2> (average value of r2) Å2
<r2> 37.284
(<r2>)1/2 6.106

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HSEh1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-189.599630
Energy at 298.15K 
HF Energy-189.599630
Nuclear repulsion energy70.004133
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/aug-cc-pVDZ
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' 3833 3688 63.47 99.87 0.20 0.33
2 A' 2999 2885 74.40 115.22 0.23 0.38
3 A' 1881 1810 313.64 14.94 0.20 0.33
4 A' 1402 1349 0.48 3.80 0.53 0.69
5 A' 1292 1244 322.43 1.53 0.73 0.85
6 A' 1127 1084 34.86 9.39 0.35 0.52
7 A' 659 635 8.94 0.40 0.45 0.62
8 A" 1034 995 0.04 1.30 0.75 0.86
9 A" 542 521 83.12 0.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7384.3 cm-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 7105.2 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/aug-cc-pVDZ
ABC
2.88928 0.39084 0.34427

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.385 0.000
O2 -0.897 -0.621 0.000
O3 1.179 0.190 0.000
H4 -0.460 1.395 0.000
H5 -1.792 -0.258 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34791.19491.11011.9034
O21.34792.22882.06290.9651
O31.19492.22882.03463.0039
H41.11012.06292.03462.1225
H51.90340.96513.00392.1225

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 109.640 O2 C1 O3 122.336
O2 C1 H4 113.771 O3 C1 H4 123.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.846      
2 O -0.375      
3 O -0.439      
4 H -0.201      
5 H 0.168      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.634 1.545 0.000 3.949
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.056 -1.205 0.000
y -1.205 -17.478 0.000
z 0.000 0.000 -17.128
Traceless
 xyz
x 1.247 -1.205 0.000
y -1.205 -0.886 0.000
z 0.000 0.000 -0.361
Polar
3z2-r2-0.723
x2-y21.422
xy-1.205
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.495 0.097 0.000
y 0.097 3.243 0.000
z 0.000 0.000 2.331


<r2> (average value of r2) Å2
<r2> 37.801
(<r2>)1/2 6.148