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

using model chemistry: B3PW91/daug-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 B3PW91/daug-cc-pVTZ
 hartrees
Energy at 0K-189.768090
Energy at 298.15K-189.770805
HF Energy-189.768090
Nuclear repulsion energy70.373714
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 B3PW91/daug-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' 3746 3746 60.60 74.46 0.17 0.29
2 A' 3053 3053 41.56 118.31 0.25 0.39
3 A' 1828 1828 369.80 13.60 0.10 0.17
4 A' 1398 1398 2.57 4.61 0.63 0.77
5 A' 1304 1304 14.00 2.44 0.23 0.37
6 A' 1133 1133 250.24 2.18 0.26 0.42
7 A' 630 630 43.71 3.13 0.31 0.47
8 A" 1053 1053 2.12 1.07 0.75 0.86
9 A" 681 681 135.17 0.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7412.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7412.5 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 B3PW91/daug-cc-pVTZ
ABC
2.60917 0.40404 0.34986

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 -1.027 -0.441 0.000
O3 1.157 0.112 0.000
H4 -0.379 1.450 0.000
H5 -0.655 -1.336 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34041.19681.09761.8734
O21.34042.25321.99900.9688
O31.19682.25322.03632.3193
H41.09761.99902.03632.7989
H51.87340.96882.31932.7989

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 107.351 O2 C1 O3 125.173
O2 C1 H4 109.758 O3 C1 H4 125.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.383      
2 O -0.700      
3 O -0.938      
4 H 0.928      
5 H 0.326      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.528 -0.298 0.000 1.556
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.055 -0.034 0.000
y -0.034 -12.842 0.000
z 0.000 0.000 -17.023
Traceless
 xyz
x -7.123 -0.034 0.000
y -0.034 6.697 0.000
z 0.000 0.000 0.425
Polar
3z2-r20.851
x2-y2-9.214
xy-0.034
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.035 0.099 0.000
y 0.099 3.577 0.000
z 0.000 0.000 2.410


<r2> (average value of r2) Å2
<r2> 37.131
(<r2>)1/2 6.093

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3PW91/daug-cc-pVTZ
 hartrees
Energy at 0K-189.761727
Energy at 298.15K 
HF Energy-189.761727
Nuclear repulsion energy70.167062
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 B3PW91/daug-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' 3812 3812 60.99 102.25 0.20 0.33
2 A' 2964 2964 76.26 114.00 0.24 0.38
3 A' 1873 1873 310.26 16.41 0.16 0.27
4 A' 1410 1410 0.42 3.72 0.55 0.71
5 A' 1275 1275 318.10 1.27 0.66 0.80
6 A' 1119 1119 41.75 9.31 0.34 0.51
7 A' 662 662 9.28 0.41 0.46 0.63
8 A" 1032 1032 0.01 1.27 0.75 0.86
9 A" 537 537 82.62 0.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7342.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7342.9 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 B3PW91/daug-cc-pVTZ
ABC
2.92019 0.39184 0.34548

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.384 0.000
O2 -0.893 -0.624 0.000
O3 1.175 0.197 0.000
H4 -0.465 1.385 0.000
H5 -1.789 -0.268 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34701.19001.10431.9038
O21.34702.22572.05470.9636
O31.19002.22572.02553.0003
H41.10432.05472.02552.1179
H51.90380.96363.00032.1179

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 109.854 O2 C1 O3 122.522
O2 C1 H4 113.540 O3 C1 H4 123.938
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.309      
2 O -0.627      
3 O -0.899      
4 H 0.968      
5 H 0.249      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.607 1.489 0.000 3.903
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.897 -1.190 0.000
y -1.190 -17.398 0.000
z 0.000 0.000 -17.037
Traceless
 xyz
x 1.321 -1.190 0.000
y -1.190 -0.931 0.000
z 0.000 0.000 -0.390
Polar
3z2-r2-0.779
x2-y21.501
xy-1.190
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.500 0.122 0.000
y 0.122 3.317 0.000
z 0.000 0.000 2.431


<r2> (average value of r2) Å2
<r2> 37.632
(<r2>)1/2 6.135