return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HCOOHH2O (Formic acid water dimer)

using model chemistry: B3LYPultrafine_cp_opt/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at B3LYPultrafine_cp_opt/6-31+G**
 hartrees
Energy at 0K-266.225250
Energy at 298.15K-266.230038
Nuclear repulsion energy9.065941
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 B3LYPultrafine_cp_opt/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3893 3753 101.69      
2 A 3675 3542 208.27      
3 A 3368 3246 599.57      
4 A 3089 2978 70.56      
5 A 1778 1714 363.03      
6 A 1606 1548 165.49      
7 A 1441 1389 1.50      
8 A 1382 1332 18.76      
9 A 1220 1176 234.20      
10 A 1064 1026 9.83      
11 A 913 880 158.10      
12 A 691 666 48.15      
13 A 593 571 192.48      
14 A 371 358 96.79      
15 A 252 243 131.68      
16 A 204 197 25.41      
17 A 188 181 55.00      
18 A 170 164 12.87      

Unscaled Zero Point Vibrational Energy (zpe) 12948.8 cm-1
Scaled (by 0.964) Zero Point Vibrational Energy (zpe) 12482.7 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 B3LYPultrafine_cp_opt/6-31+G** An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.