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

using model chemistry: B3LYP/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 B3LYP/6-311G*
 hartrees
Energy at 0K-379.652198
Energy at 298.15K-379.658079
HF Energy-379.652198
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy234.681548
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 B3LYP/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 3208 3100 0.00      
2 Ag 3081 2977 0.00      
3 Ag 1735 1676 0.00      
4 Ag 1473 1424 0.00      
5 Ag 1411 1363 0.00      
6 Ag 1256 1213 0.00      
7 Ag 687 663 0.00      
8 Ag 211 204 0.00      
9 Ag 173 167 0.00      
10 Au 1092 1055 64.54      
11 Au 975 943 226.76      
12 Au 180 174 6.01      
13 Au 76 74 2.09      
14 Bg 1072 1036 0.00      
15 Bg 948 916 0.00      
16 Bg 269 260 0.00      
17 Bu 3297 3186 1730.66      
18 Bu 3075 2972 298.93      
19 Bu 1797 1736 810.11      
20 Bu 1448 1399 0.03      
21 Bu 1406 1359 50.88      
22 Bu 1257 1214 363.59      
23 Bu 711 687 49.41      
24 Bu 272 263 56.53      

Unscaled Zero Point Vibrational Energy (zpe) 15554.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 15029.9 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 B3LYP/6-311G*
ABC
0.20199 0.07459 0.05447

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G* An error occurred on the server when processing the URL. Please contact the system administrator.

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