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

using model chemistry: M06-2X/aug-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 M06-2X/aug-cc-pVTZ
 hartrees
Energy at 0K-189.769567
Energy at 298.15K-189.772301
HF Energy-189.769567
Nuclear repulsion energy70.542758
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 M06-2X/aug-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' 3792 3624 85.40 65.06 0.17 0.29
2 A' 3105 2967 32.37 105.22 0.23 0.37
3 A' 1867 1784 403.02 13.06 0.12 0.21
4 A' 1413 1351 5.16 4.74 0.56 0.72
5 A' 1317 1259 22.09 2.31 0.19 0.32
6 A' 1161 1109 265.72 1.83 0.16 0.28
7 A' 644 616 48.18 2.93 0.33 0.49
8 A" 1075 1027 0.99 0.94 0.75 0.86
9 A" 674 644 147.16 0.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7524.2 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 7190.8 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 M06-2X/aug-cc-pVTZ
ABC
2.60179 0.40706 0.35199

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.024 -0.441 0.000
O3 1.152 0.110 0.000
H4 -0.373 1.450 0.000
H5 -0.655 -1.336 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33821.19341.09441.8751
O21.33822.24461.99980.9680
O31.19342.24462.02982.3147
H41.09441.99982.02982.8003
H51.87510.96802.31472.8003

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 107.715 O2 C1 O3 124.810
O2 C1 H4 110.187 O3 C1 H4 125.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.037      
2 O -0.345      
3 O -0.525      
4 H 0.541      
5 H 0.292      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.528 -0.224 0.000 1.545
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.289 -0.087 0.000
y -0.087 -12.772 0.000
z 0.000 0.000 -17.125
Traceless
 xyz
x -7.341 -0.087 0.000
y -0.087 6.934 0.000
z 0.000 0.000 0.406
Polar
3z2-r20.812
x2-y2-9.517
xy-0.087
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.894 0.072 0.000
y 0.072 3.424 0.000
z 0.000 0.000 2.323


<r2> (average value of r2) Å2
<r2> 37.039
(<r2>)1/2 6.086

Conformer 2 (CS)

Jump to S1C1
Energy calculated at M06-2X/aug-cc-pVTZ
 hartrees
Energy at 0K-189.762576
Energy at 298.15K 
HF Energy-189.762576
Nuclear repulsion energy70.316695
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 M06-2X/aug-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' 3865 3694 92.58 83.60 0.19 0.32
2 A' 3029 2894 59.42 98.79 0.22 0.36
3 A' 1911 1827 347.00 14.55 0.16 0.27
4 A' 1431 1368 1.97 3.84 0.52 0.69
5 A' 1288 1231 357.82 1.16 0.75 0.85
6 A' 1140 1090 31.34 8.20 0.27 0.43
7 A' 674 644 9.67 0.61 0.45 0.62
8 A" 1058 1011 0.03 1.01 0.75 0.86
9 A" 519 496 88.15 0.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7457.5 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 7127.1 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 M06-2X/aug-cc-pVTZ
ABC
2.93192 0.39358 0.34700

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.384 0.000
O2 -0.891 -0.624 0.000
O3 1.172 0.198 0.000
H4 -0.461 1.383 0.000
H5 -1.789 -0.279 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34491.18661.10051.9083
O21.34492.21992.05250.9624
O31.18662.21992.01812.9993
H41.10052.05252.01812.1280
H51.90830.96242.99932.1280

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 110.498 O2 C1 O3 122.421
O2 C1 H4 113.764 O3 C1 H4 123.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.094      
2 O -0.323      
3 O -0.532      
4 H 0.496      
5 H 0.265      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.687 1.604 0.000 4.021
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.953 -1.255 0.000
y -1.255 -17.443 0.000
z 0.000 0.000 -17.135
Traceless
 xyz
x 1.336 -1.255 0.000
y -1.255 -0.900 0.000
z 0.000 0.000 -0.437
Polar
3z2-r2-0.873
x2-y21.491
xy-1.255
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.317 0.109 0.000
y 0.109 3.163 0.000
z 0.000 0.000 2.339


<r2> (average value of r2) Å2
<r2> 37.566
(<r2>)1/2 6.129