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

using model chemistry: wB97X-D/Def2TZVPP

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 wB97X-D/Def2TZVPP
 hartrees
Energy at 0K-189.786240
Energy at 298.15K-189.788973
HF Energy-189.786240
Nuclear repulsion energy70.575961
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 wB97X-D/Def2TZVPP
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' 3825 3654 66.08 64.60 0.22 0.36
2 A' 3079 2941 43.17 108.84 0.24 0.39
3 A' 1856 1773 379.44 8.47 0.19 0.32
4 A' 1414 1351 3.50 6.24 0.55 0.71
5 A' 1325 1265 17.50 1.11 0.26 0.41
6 A' 1157 1105 254.60 2.07 0.19 0.32
7 A' 641 612 47.04 3.30 0.45 0.62
8 A" 1070 1022 1.38 0.93 0.75 0.86
9 A" 686 656 145.23 0.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7526.3 cm-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 7189.1 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 wB97X-D/Def2TZVPP
ABC
2.61879 0.40660 0.35195

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.024 -0.440 0.000
O3 1.153 0.111 0.000
H4 -0.376 1.448 0.000
H5 -0.657 -1.331 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33621.19371.09611.8695
O21.33622.24591.99610.9643
O31.19372.24592.03152.3148
H41.09611.99612.03152.7940
H51.86950.96432.31482.7940

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 107.604 O2 C1 O3 125.091
O2 C1 H4 109.914 O3 C1 H4 124.996
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.284      
2 O -0.253      
3 O -0.323      
4 H 0.087      
5 H 0.204      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.547 -0.321 0.000 1.579
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.953 -0.034 0.000
y -0.034 -12.657 0.000
z 0.000 0.000 -16.859
Traceless
 xyz
x -7.195 -0.034 0.000
y -0.034 6.749 0.000
z 0.000 0.000 0.446
Polar
3z2-r20.892
x2-y2-9.296
xy-0.034
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.639 0.053 0.000
y 0.053 3.146 0.000
z 0.000 0.000 1.972


<r2> (average value of r2) Å2
<r2> 36.887
(<r2>)1/2 6.073

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/Def2TZVPP
 hartrees
Energy at 0K-189.779448
Energy at 298.15K 
HF Energy-189.779448
Nuclear repulsion energy70.363082
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 wB97X-D/Def2TZVPP
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' 3893 3719 71.44 81.39 0.23 0.38
2 A' 2984 2851 77.50 104.66 0.24 0.39
3 A' 1901 1816 320.91 10.39 0.21 0.34
4 A' 1431 1367 1.04 5.40 0.56 0.72
5 A' 1295 1237 335.37 2.07 0.68 0.81
6 A' 1142 1091 37.79 6.89 0.35 0.52
7 A' 674 644 9.94 0.85 0.55 0.71
8 A" 1051 1003 0.04 1.03 0.75 0.86
9 A" 536 512 88.09 0.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7453.7 cm-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 7119.7 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 wB97X-D/Def2TZVPP
ABC
2.94119 0.39381 0.34731

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.891 -0.622 0.000
O3 1.172 0.197 0.000
H4 -0.462 1.384 0.000
H5 -1.784 -0.271 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34261.18681.10321.9000
O21.34262.22002.05110.9593
O31.18682.22002.02012.9932
H41.10322.05112.02012.1181
H51.90000.95932.99322.1181

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 110.149 O2 C1 O3 122.611
O2 C1 H4 113.628 O3 C1 H4 123.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.253      
2 O -0.206      
3 O -0.291      
4 H 0.060      
5 H 0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.688 1.527 0.000 3.992
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.665 -1.189 0.000
y -1.189 -17.270 0.000
z 0.000 0.000 -16.857
Traceless
 xyz
x 1.398 -1.189 0.000
y -1.189 -1.009 0.000
z 0.000 0.000 -0.389
Polar
3z2-r2-0.779
x2-y21.605
xy-1.189
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.080 0.096 0.000
y 0.096 2.842 0.000
z 0.000 0.000 1.966


<r2> (average value of r2) Å2
<r2> 37.381
(<r2>)1/2 6.114