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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

TPSSh/cc-pVTZ

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' 3157 3057   22 A'   3035  
2 A' 3151 3051   20 A'   3031  
3 A' 3047 2951   -15 A'   2966  
4 A' 3046 2949   -15 A'   2964  
5 A' 1791 1734   -37 A'   1771  
6 A' 1508 1461   1 A'   1460  
7 A' 1482 1435   -5 A'   1440  
8 A' 1471 1424   -6 A'   1430  
9 A' 1398 1353   -22 A'   1375  
10 A' 1259 1219   -29 A'   1248  
11 A' 1207 1168   9 A'   1159  
12 A' 1063 1029   -31 A'   1060  
13 A' 980 949   -31 A'   980  
14 A' 851 824   -20 A'   844  
15 A' 636 616   -23 A'   639  
16 A' 412 399   -30 A'   429  
17 A' 274 265   -38 A'   303  
18 A" 3119 3020   15 A"   3005  
19 A" 3108 3009   15 A"   2994  
20 A" 1493 1445   -15 A"   1460  
21 A" 1487 1440   10 A"   1430  
22 A" 1172 1135   -52 A"   1187  
23 A" 1064 1030   -6 A"   1036  
24 A" 600 581   -26 A"   607  
25 A" 179 173   -14 A"   187  
26 A" 124 120   -16 A"   136  
27 A" 36 35   -75 A"   110  
The calculated vibrational frequencies were scaled by 0.9683

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.