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All results from a given calculation for C2H4O4 (Formic acid dimer)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-379.224935
Energy at 298.15K 
HF Energy-378.888081
Nuclear repulsion energy235.437884
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=FULLultrafine/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3150 3150 0.00      
2 Ag 3139 3139 0.00      
3 Ag 1737 1737 0.00      
4 Ag 1502 1502 0.00      
5 Ag 1432 1432 0.00      
6 Ag 1278 1278 0.00      
7 Ag 686 686 0.00      
8 Ag 206 206 0.00      
9 Ag 175 175 0.00      
10 Au 1116 1116 76.68      
11 Au 1001 1001 188.41      
12 Au 185 185 7.56      
13 Au 76 76 1.85      
14 Bg 1088 1088 0.00      
15 Bg 982 982 0.00      
16 Bg 278 278 0.00      
17 Bu 3266 3266 2094.09      
18 Bu 3136 3136 462.13      
19 Bu 1806 1806 692.10      
20 Bu 1467 1467 0.32      
21 Bu 1425 1425 55.41      
22 Bu 1279 1279 320.59      
23 Bu 720 720 44.68      
24 Bu 278 278 68.80      

Unscaled Zero Point Vibrational Energy (zpe) 15704.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15704.5 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=FULLultrafine/6-31G**
ABC
0.19984 0.07679 0.05548

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.633 -0.966 0.000
C2 -1.633 0.966 0.000
O3 1.633 0.262 0.000
O4 -1.633 -0.262 0.000
O5 0.580 -1.751 0.000
O6 -0.580 1.751 0.000
H7 2.564 -1.540 0.000
H8 -2.564 1.540 0.000
H9 0.257 1.204 0.000
H10 -0.257 -1.204 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C13.79501.22733.34181.31353.50431.09384.88862.56931.9049
C23.79503.34181.22733.50431.31354.88861.09381.90492.5693
O31.22733.34183.30842.27122.66812.02794.38801.66822.3913
O43.34181.22733.30842.66812.27124.38802.02792.39131.6682
O51.31353.50432.27122.66813.68911.99504.55182.97211.0000
O63.50431.31352.66812.27123.68914.55181.99501.00002.9721
H71.09384.88862.02794.38801.99504.55185.98233.58502.8408
H84.88861.09384.38802.02794.55181.99505.98232.84083.5850
H92.56931.90491.66822.39132.97211.00003.58502.84082.4612
H101.90492.56932.39131.66821.00002.97212.84083.58502.4612

picture of Formic acid dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H9 124.380 C1 O5 H10 110.111
C2 O4 H10 124.380 C2 O6 H9 110.111
O3 C1 O5 126.709 O3 C1 H7 121.675
O3 H9 O6 178.799 O4 C2 O6 126.709
O4 C2 H8 121.675 O4 H10 O5 178.799
O5 C1 H7 111.616 O6 C2 H8 111.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability