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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

B3PW91/aug-cc-pVDZ

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' 3189 3076   41 A'   3035  
2 A' 3180 3068   37 A'   3031  
3 A' 3064 2955   -11 A'   2966  
4 A' 3060 2951   -13 A'   2964  
5 A' 1808 1744   -27 A'   1771  
6 A' 1465 1414   -46 A'   1460  
7 A' 1447 1396   -44 A'   1440  
8 A' 1437 1387   -43 A'   1430  
9 A' 1373 1324   -51 A'   1375  
10 A' 1272 1227   -21 A'   1248  
11 A' 1194 1152   -7 A'   1159  
12 A' 1080 1042   -18 A'   1060  
13 A' 983 948   -32 A'   980  
14 A' 863 833   -11 A'   844  
15 A' 646 623   -16 A'   639  
16 A' 421 406   -23 A'   429  
17 A' 282 272   -31 A'   303  
18 A" 3146 3035   30 A"   3005  
19 A" 3140 3029   35 A"   2994  
20 A" 1453 1402   -58 A"   1460  
21 A" 1446 1394   -36 A"   1430  
22 A" 1159 1118   -69 A"   1187  
23 A" 1046 1009   -27 A"   1036  
24 A" 606 585   -22 A"   607  
25 A" 182 175   -12 A"   187  
26 A" 130 125   -11 A"   136  
27 A" 31 29   -81 A"   110  
The calculated vibrational frequencies were scaled by 0.9646

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.