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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-189.795363
Energy at 298.15K-189.798076
HF Energy-189.795363
Nuclear repulsion energy69.919191
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 B3LYPultrafine/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' 3717 3607 59.20 75.98 0.17 0.29
2 A' 3065 2975 38.37 124.23 0.24 0.39
3 A' 1802 1749 369.20 12.28 0.13 0.24
4 A' 1386 1345 2.35 4.95 0.64 0.78
5 A' 1296 1258 7.20 2.05 0.19 0.33
6 A' 1124 1091 255.26 2.55 0.25 0.40
7 A' 623 604 41.58 3.36 0.33 0.50
8 A" 1046 1015 2.80 1.15 0.75 0.86
9 A" 677 657 137.43 0.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7368.3 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 7150.2 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 B3LYPultrafine/aug-cc-pVDZ
ABC
2.57254 0.39891 0.34536

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.423 0.000
O2 -1.034 -0.444 0.000
O3 1.164 0.112 0.000
H4 -0.380 1.459 0.000
H5 -0.662 -1.343 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34941.20511.10331.8860
O21.34942.26762.01200.9731
O31.20512.26762.04912.3350
H41.10332.01202.04912.8160
H51.88600.97312.33502.8160

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 107.487 O2 C1 O3 125.070
O2 C1 H4 109.822 O3 C1 H4 125.108
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.871      
2 O -0.266      
3 O -0.389      
4 H -0.302      
5 H 0.086      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.531 -0.250 0.000 1.552
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.475 -0.035 0.000
y -0.035 -13.030 0.000
z 0.000 0.000 -17.226
Traceless
 xyz
x -7.347 -0.035 0.000
y -0.035 6.820 0.000
z 0.000 0.000 0.527
Polar
3z2-r21.053
x2-y2-9.444
xy-0.035
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.094 0.090 0.000
y 0.090 3.585 0.000
z 0.000 0.000 2.354


<r2> (average value of r2) Å2
<r2> 37.642
(<r2>)1/2 6.135

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYPultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-189.788946
Energy at 298.15K 
HF Energy-189.788946
Nuclear repulsion energy69.727997
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 B3LYPultrafine/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' 3779 3667 56.81 108.46 0.20 0.33
2 A' 2978 2889 72.29 117.85 0.24 0.38
3 A' 1846 1791 302.88 15.77 0.20 0.34
4 A' 1398 1357 0.43 3.84 0.55 0.71
5 A' 1275 1237 305.90 2.12 0.68 0.81
6 A' 1102 1069 52.37 9.69 0.36 0.53
7 A' 652 633 8.82 0.40 0.46 0.63
8 A" 1023 992 0.06 1.34 0.75 0.86
9 A" 535 519 82.53 0.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7293.0 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 7077.2 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 B3LYPultrafine/aug-cc-pVDZ
ABC
2.86636 0.38762 0.34144

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.388 0.000
O2 -0.900 -0.626 0.000
O3 1.182 0.194 0.000
H4 -0.463 1.397 0.000
H5 -1.799 -0.269 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35601.19831.10981.9157
O21.35602.23762.07000.9682
O31.19832.23762.03833.0175
H41.10982.07002.03832.1360
H51.91570.96823.01752.1360

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 109.901 O2 C1 O3 122.215
O2 C1 H4 113.795 O3 C1 H4 123.990
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.892      
2 O -0.323      
3 O -0.399      
4 H -0.306      
5 H 0.135      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.617 1.563 0.000 3.940
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.263 -1.208 0.000
y -1.208 -17.632 0.000
z 0.000 0.000 -17.229
Traceless
 xyz
x 1.167 -1.208 0.000
y -1.208 -0.886 0.000
z 0.000 0.000 -0.281
Polar
3z2-r2-0.563
x2-y21.368
xy-1.208
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.604 0.113 0.000
y 0.113 3.303 0.000
z 0.000 0.000 2.363


<r2> (average value of r2) Å2
<r2> 38.121
(<r2>)1/2 6.174