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

using model chemistry: B2PLYP/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 B2PLYP/Def2TZVPP
 hartrees
Energy at 0K-189.720558
Energy at 298.15K-189.723276
HF Energy-189.514798
Nuclear repulsion energy70.223521
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 B2PLYP/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' 3750 3750 66.39 68.13 0.22 0.36
2 A' 3095 3095 41.10 114.07 0.25 0.39
3 A' 1804 1804 336.19 9.39 0.18 0.30
4 A' 1414 1414 2.08 7.00 0.54 0.70
5 A' 1310 1310 9.83 1.05 0.30 0.46
6 A' 1127 1127 256.54 2.66 0.18 0.31
7 A' 629 629 42.48 3.88 0.46 0.63
8 A" 1060 1060 2.24 0.89 0.75 0.86
9 A" 683 683 140.90 0.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7435.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7435.5 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 B2PLYP/Def2TZVPP
ABC
2.60500 0.40178 0.34809

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.030 -0.443 0.000
O3 1.160 0.113 0.000
H4 -0.380 1.446 0.000
H5 -0.655 -1.336 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34481.20001.09301.8753
O21.34482.25961.99800.9683
O31.20002.25962.03632.3226
H41.09301.99802.03632.7956
H51.87530.96832.32262.7956

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 107.210 O2 C1 O3 125.139
O2 C1 H4 109.663 O3 C1 H4 125.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.258      
2 O -0.268      
3 O -0.299      
4 H 0.087      
5 H 0.223      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.460 -0.297 0.000 1.489
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.163 -0.070 0.000
y -0.070 -12.924 -0.001
z 0.000 -0.001 -17.072
Traceless
 xyz
x -7.166 -0.070 0.000
y -0.070 6.694 -0.001
z 0.000 -0.001 0.471
Polar
3z2-r20.942
x2-y2-9.240
xy-0.070
xz0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.712 0.080 -0.000
y 0.080 3.214 0.000
z -0.000 0.000 1.977


<r2> (average value of r2) Å2
<r2> 37.299
(<r2>)1/2 6.107

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/Def2TZVPP
 hartrees
Energy at 0K-189.713670
Energy at 298.15K 
HF Energy-189.507680
Nuclear repulsion energy70.026381
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 B2PLYP/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' 3818 3818 64.28 95.07 0.23 0.38
2 A' 3003 3003 76.61 108.23 0.24 0.39
3 A' 1849 1849 274.27 12.11 0.20 0.33
4 A' 1426 1426 0.25 6.36 0.54 0.70
5 A' 1280 1280 306.06 2.51 0.73 0.84
6 A' 1115 1115 54.31 7.68 0.35 0.51
7 A' 661 661 9.96 0.96 0.57 0.72
8 A" 1039 1039 0.00 1.04 0.75 0.86
9 A" 530 530 85.89 1.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7360.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7360.5 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 B2PLYP/Def2TZVPP
ABC
2.91216 0.38992 0.34388

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.385 0.000
O2 -0.896 -0.626 0.000
O3 1.178 0.197 0.000
H4 -0.464 1.382 0.000
H5 -1.789 -0.265 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35121.19311.09981.9037
O21.35122.23172.05400.9631
O31.19312.23172.02543.0031
H41.09982.05402.02542.1140
H51.90370.96313.00312.1140

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 109.553 O2 C1 O3 122.481
O2 C1 H4 113.472 O3 C1 H4 124.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.236      
2 O -0.224      
3 O -0.270      
4 H 0.055      
5 H 0.203      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.585 1.561 0.000 3.910
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.901 -1.221 0.001
y -1.221 -17.528 -0.002
z 0.001 -0.002 -17.070
Traceless
 xyz
x 1.398 -1.221 0.001
y -1.221 -1.042 -0.002
z 0.001 -0.002 -0.355
Polar
3z2-r2-0.711
x2-y21.627
xy-1.221
xz0.001
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.204 0.119 -0.000
y 0.119 2.887 0.000
z -0.000 0.000 1.971


<r2> (average value of r2) Å2
<r2> 37.776
(<r2>)1/2 6.146