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

using model chemistry: B1B95/daug-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 B1B95/daug-cc-pVDZ
 hartrees
Energy at 0K-189.730465
Energy at 298.15K-189.733192
HF Energy-189.730465
Nuclear repulsion energy70.345433
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 B1B95/daug-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' 3775 3775 66.20 71.92 0.17 0.29
2 A' 3094 3094 39.86 118.86 0.24 0.39
3 A' 1846 1846 380.92 13.36 0.10 0.18
4 A' 1393 1393 3.11 4.68 0.63 0.77
5 A' 1309 1309 16.86 2.54 0.20 0.33
6 A' 1152 1152 244.62 2.14 0.25 0.40
7 A' 627 627 46.07 2.98 0.31 0.47
8 A" 1056 1056 2.10 1.13 0.75 0.86
9 A" 685 685 136.63 0.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7467.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7467.7 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 B1B95/daug-cc-pVDZ
ABC
2.59065 0.40470 0.35002

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.029 -0.437 0.000
O3 1.157 0.105 0.000
H4 -0.373 1.456 0.000
H5 -0.655 -1.330 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33921.19951.10021.8696
O21.33922.25192.00300.9686
O31.19952.25192.04112.3116
H41.10022.00302.04112.8005
H51.86960.96862.31162.8005

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 107.122 O2 C1 O3 124.914
O2 C1 H4 110.005 O3 C1 H4 125.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.212      
2 O -0.465      
3 O -0.596      
4 H -0.446      
5 H 0.295      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.531 -0.259 0.000 1.553
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.123 -0.017 0.000
y -0.017 -12.853 0.000
z 0.000 0.000 -17.083
Traceless
 xyz
x -7.155 -0.017 0.000
y -0.017 6.750 0.000
z 0.000 0.000 0.405
Polar
3z2-r20.810
x2-y2-9.269
xy-0.017
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.025 0.090 0.000
y 0.090 3.553 0.000
z 0.000 0.000 2.397


<r2> (average value of r2) Å2
<r2> 37.149
(<r2>)1/2 6.095

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B1B95/daug-cc-pVDZ
 hartrees
Energy at 0K-189.723806
Energy at 298.15K 
HF Energy-189.723806
Nuclear repulsion energy70.114595
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 B1B95/daug-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' 3844 3844 67.67 98.24 0.20 0.33
2 A' 3008 3008 73.72 114.42 0.23 0.38
3 A' 1888 1888 319.89 15.74 0.16 0.27
4 A' 1406 1406 0.65 3.75 0.53 0.70
5 A' 1289 1289 330.89 1.11 0.72 0.84
6 A' 1126 1126 30.91 9.34 0.33 0.50
7 A' 659 659 9.08 0.42 0.44 0.61
8 A" 1033 1033 0.02 1.30 0.75 0.86
9 A" 541 541 83.85 0.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7397.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7397.6 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 B1B95/daug-cc-pVDZ
ABC
2.90075 0.39195 0.34529

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.385 0.000
O2 -0.896 -0.620 0.000
O3 1.177 0.190 0.000
H4 -0.460 1.391 0.000
H5 -1.789 -0.260 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34631.19291.10661.9018
O21.34632.22552.05850.9632
O31.19292.22552.03003.0000
H41.10662.05852.03002.1202
H51.90180.96323.00002.1202

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 109.753 O2 C1 O3 122.327
O2 C1 H4 113.753 O3 C1 H4 123.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.376      
2 O -0.799      
3 O -0.601      
4 H -0.404      
5 H 0.428      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.616 1.538 0.000 3.929
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.966 -1.218 0.000
y -1.218 -17.408 0.000
z 0.000 0.000 -17.088
Traceless
 xyz
x 1.282 -1.218 0.000
y -1.218 -0.881 0.000
z 0.000 0.000 -0.401
Polar
3z2-r2-0.802
x2-y21.442
xy-1.218
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.485 0.118 0.000
y 0.118 3.298 0.000
z 0.000 0.000 2.416


<r2> (average value of r2) Å2
<r2> 37.678
(<r2>)1/2 6.138