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: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C6H4Cl2 (1,3-dichlorobenzene)

MP3/6-31G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3279 3078           
2 A1 3275 3074   3 A1   3071  
3 A1 3249 3049   -22 A1   3071  
4 A1 1682 1579   2 A1   1577  
5 A1 1492 1400   -12 A1   1412  
6 A1 1187 1114   -10 A1   1124  
7 A1 1133 1064   -9 A1   1073  
8 A1 1027 964   -33 A1   997  
9 A1 690 648   -15 A1   663  
10 A1 413 387   -11 A1   398  
11 A1 202 189   -9 A1   198  
12 A2 875 821   -71 A2   892  
13 A2 526 494   -38 A2   532  
14 A2 206 194   -18 A2   212  
15 B1 916 860   -104 B1   964  
16 B1 842 790   -77 B1   867  
17 B1 768 721   -52 B1   773  
18 B1 535 502   -170 B1   672  
19 B1 434 407   -26 B1   433  
20 B1 171 160   -15 B1   175  
21 B2 3269 3069   -26 B2   3095  
22 B2 1689 1585   8 B2   1577  
23 B2 1547 1452   -10 B2   1462  
24 B2 1349 1267   -22 B2   1289  
25 B2 1284 1205   -53 B2   1258  
26 B2 1220 1145   -16 B2   1161  
27 B2 1146 1076   -4 B2   1080  
28 B2 823 773   -11 B2   784  
29 B2 442 415   -14 B2   429  
30 B2 376 353   -12 B2   365  
The calculated vibrational frequencies were scaled by 0.9386

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.