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Compare vibrational frequencies in CCCBDB for CHCCH2CH3 (1-Butyne)

PM3

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' 3361 3274   -58 A'   3332  
2 A' 3186 3103   115 A'   2988  
3 A' 3089 3008    A'      
4 A' 3014 2936    A'      
5 A' 2325 2265   149 A'   2116  
6 A' 1415 1378   -92 A'   1470  
7 A' 1411 1374   -72 A'   1446  
8 A' 1379 1343   -42 A'   1385  
9 A' 1336 1301   -21 A'   1322  
10 A' 1115 1086   16 A'   1070  
11 A' 1065 1037   29 A'   1008  
12 A' 937 913   73 A'   840  
13 A' 860 837   203 A'   634  
14 A' 558 543   34 A'   509  
15 A' 232 226   29 A'   197  
16 A" 3087 3007   19 A"   2988  
17 A" 2941 2865   -74 A"   2939  
18 A" 1403 1366   -96 A"   1462  
19 A" 1116 1087   -174 A"   1261  
20 A" 1011 985   -105 A"   1090  
21 A" 858 836   54 A"   782  
22 A" 816 795   165 A"   630  
23 A" 388 378   35 A"   344  
24 A" 160 156   -57 A"   213  
The calculated vibrational frequencies were scaled by 0.974

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.