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

using model chemistry: B2PLYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-379.325749
Energy at 298.15K-379.331587
HF Energy-378.977125
Nuclear repulsion energy234.072832
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/6-311G*
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 3319 3319 0.00      
2 Ag 3124 3124 0.00      
3 Ag 1741 1741 0.00      
4 Ag 1480 1480 0.00      
5 Ag 1419 1419 0.00      
6 Ag 1255 1255 0.00      
7 Ag 684 684 0.00      
8 Ag 208 208 0.00      
9 Ag 169 169 0.00      
10 Au 1099 1099 57.85      
11 Au 967 967 241.54      
12 Au 174 174 5.39      
13 Au 74 74 2.07      
14 Bg 1081 1081 0.00      
15 Bg 937 937 0.00      
16 Bg 264 264 0.00      
17 Bu 3397 3397 1590.72      
18 Bu 3120 3120 228.85      
19 Bu 1796 1796 765.98      
20 Bu 1457 1457 0.64      
21 Bu 1413 1413 44.18      
22 Bu 1256 1256 366.98      
23 Bu 705 705 52.84      
24 Bu 264 264 50.74      

Unscaled Zero Point Vibrational Energy (zpe) 15702.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15702.2 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/6-311G* An error occurred on the server when processing the URL. Please contact the system administrator.

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