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Compare vibrational frequencies in CCCBDB for C4H8O2 (Ethyl acetate)

M06-2X/STO-3G

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 A' 3573 3573   551 A'   3022  
2 A' 3565 3565   595 A'   2970  
3 A' 3394 3394   452 A'   2942  
4 A' 3388 3388   448 A'   2940  
5 A' 3364 3364   452 A'   2912  
6 A' 1967 1967   231 A'   1736  
7 A' 1701 1701   216 A'   1485  
8 A' 1676 1676   203 A'   1473  
9 A' 1670 1670   241 A'   1429  
10 A' 1588 1588   189 A'   1399  
11 A' 1551 1551   177 A'   1374  
12 A' 1509 1509   139 A'   1370  
13 A' 1373 1373   111 A'   1262  
14 A' 1255 1255   142 A'   1113  
15 A' 1187 1187   183 A'   1004  
16 A' 1083 1083    A'      
17 A' 1009 1009   71 A'   938  
18 A' 930 930   83 A'   847  
19 A' 630 630   -5 A'   635  
20 A' 411 411   -30 A'   441  
21 A' 367 367   -11 A'   378  
22 A' 194 194   34 A'   160  
23 A" 3568 3568   580 A"   2988  
24 A" 3552 3552   564 A"   2988  
25 A" 3464 3464   479 A"   2985  
26 A" 1684 1684   223 A"   1461  
27 A" 1667 1667   216 A"   1451  
28 A" 1376 1376   109 A"   1267  
29 A" 1244 1244   84 A"   1160  
30 A" 1121 1121   73 A"   1048  
31 A" 871 871   63 A"   808  
32 A" 563 563   -39 A"   602  
33 A" 220 220   11 A"   209  
34 A" 139 139   3 A"   136  
35 A" 67 67    A"      
36 A" 51 51    A"      
The calculated vibrational frequencies were scaled by 1

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.