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

using model chemistry: CCSD/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes CS 1A'

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at CCSD/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD/daug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/daug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCSD/daug-cc-pVTZ
 hartrees
Energy at 0K-189.484629
Energy at 298.15K 
HF Energy-188.837547
Nuclear repulsion energy70.145967
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 CCSD/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' 3859 3859 73.33      
2 A' 3036 3036 56.76      
3 A' 1889 1889 302.38      
4 A' 1438 1438 0.67      
5 A' 1311 1311 318.03      
6 A' 1138 1138 52.16      
7 A' 669 669 9.97      
8 A" 1052 1052 0.00      
9 A" 512 512 84.98      

Unscaled Zero Point Vibrational Energy (zpe) 7451.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7451.7 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 CCSD/daug-cc-pVTZ
ABC
2.91588 0.39151 0.34517

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.385 0.000
O2 -0.895 -0.624 0.000
O3 1.176 0.195 0.000
H4 -0.458 1.384 0.000
H5 -1.786 -0.261 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34871.19121.09881.8989
O21.34872.22732.05450.9614
O31.19122.22732.02062.9965
H41.09882.05452.02062.1136
H51.89890.96142.99652.1136

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 109.422 O2 C1 O3 122.419
O2 C1 H4 113.772 O3 C1 H4 123.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability