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

using model chemistry: BLYP/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 BLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-189.814184
Energy at 298.15K-189.816854
HF Energy-189.814184
Nuclear repulsion energy69.420711
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 BLYP/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' 3560 3548 40.08 89.98 0.17 0.29
2 A' 2960 2950 43.70 140.70 0.26 0.41
3 A' 1729 1723 334.03 15.07 0.10 0.19
4 A' 1358 1353 1.39 5.29 0.69 0.81
5 A' 1250 1245 2.76 2.25 0.27 0.42
6 A' 1051 1047 249.40 2.75 0.39 0.56
7 A' 601 599 33.58 4.03 0.31 0.48
8 A" 1001 998 4.18 1.29 0.75 0.86
9 A" 664 662 123.86 0.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7086.5 cm-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 7062.4 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 BLYP/aug-cc-pVTZ
ABC
2.56077 0.39170 0.33973

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
O2 -1.040 -0.457 0.000
O3 1.172 0.126 0.000
H4 -0.399 1.454 0.000
H5 -0.655 -1.360 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36451.20961.10281.9021
O21.36452.28802.01620.9813
O31.20962.28802.05642.3556
H41.10282.01622.05642.8257
H51.90210.98132.35562.8257

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 107.228 O2 C1 O3 125.354
O2 C1 H4 109.142 O3 C1 H4 125.504
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.087      
2 O -0.244      
3 O -0.452      
4 H 0.432      
5 H 0.177      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.443 -0.291 0.000 1.472
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.456 -0.093 0.000
y -0.093 -13.295 0.000
z 0.000 0.000 -17.378
Traceless
 xyz
x -7.119 -0.093 0.000
y -0.093 6.622 0.000
z 0.000 0.000 0.497
Polar
3z2-r20.995
x2-y2-9.161
xy-0.093
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.389 0.154 0.000
y 0.154 3.916 0.000
z 0.000 0.000 2.549


<r2> (average value of r2) Å2
<r2> 38.148
(<r2>)1/2 6.176

Conformer 2 (CS)

Jump to S1C1
Energy calculated at BLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-189.808325
Energy at 298.15K 
HF Energy-189.808325
Nuclear repulsion energy69.236718
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 BLYP/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' 3616 3603 32.14 144.30 0.21 0.34
2 A' 2872 2862 81.16 132.75 0.25 0.40
3 A' 1774 1768 267.62 21.89 0.19 0.32
4 A' 1363 1359 0.36 3.57 0.62 0.76
5 A' 1222 1217 252.96 4.02 0.46 0.63
6 A' 1038 1034 81.53 10.50 0.46 0.63
7 A' 629 627 9.11 0.28 0.58 0.74
8 A" 981 978 0.25 1.64 0.75 0.86
9 A" 532 531 75.40 1.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7013.1 cm-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 6989.3 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 BLYP/aug-cc-pVTZ
ABC
2.83706 0.38140 0.33620

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.392 0.000
O2 -0.902 -0.641 0.000
O3 1.188 0.207 0.000
H4 -0.479 1.393 0.000
H5 -1.810 -0.279 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37171.20281.10941.9304
O21.37172.25612.07750.9765
O31.20282.25612.04613.0373
H41.10942.07752.04612.1376
H51.93040.97653.03732.1376

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 109.428 O2 C1 O3 122.268
O2 C1 H4 113.298 O3 C1 H4 124.434
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.131      
2 O -0.251      
3 O -0.434      
4 H 0.380      
5 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.461 1.466 0.000 3.759
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.355 -1.160 0.000
y -1.160 -17.838 0.000
z 0.000 0.000 -17.389
Traceless
 xyz
x 1.258 -1.160 0.000
y -1.160 -0.966 0.000
z 0.000 0.000 -0.292
Polar
3z2-r2-0.585
x2-y21.483
xy-1.160
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.986 0.168 0.000
y 0.168 3.607 0.000
z 0.000 0.000 2.569


<r2> (average value of r2) Å2
<r2> 38.626
(<r2>)1/2 6.215