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Compare vibrational frequencies in CCCBDB for C6H10 (2-Hexyne)

B97D3/3-21G

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' 3063 3011   39 A'   2972  
2 A' 3034 2982   27 A'   2955  
3 A' 3013 2962   31 A'   2931  
4 A' 2989 2938   19 A'   2919  
5 A' 2976 2925   22 A'   2903  
6 A' 2973 2922   42 A'   2880  
7 A' 2320 2281   93 A'   2188  
8 A' 1541 1515   53 A'   1462  
9 A' 1523 1498   51 A'   1447  
10 A' 1522 1496   61 A'   1435  
11 A' 1504 1479   29 A'   1450  
12 A' 1439 1414   24 A'   1390  
13 A' 1432 1408   26 A'   1382  
14 A' 1363 1339   -9 A'   1348  
15 A' 1314 1292   10 A'   1282  
16 A' 1134 1114   -21 A'   1135  
17 A' 1103 1084   -13 A'   1097  
18 A' 1075 1056   20 A'   1036  
19 A' 1000 983   -49 A'   1032  
20 A' 875 860   -33 A'   893  
21 A' 745 733   -6 A'   739  
22 A' 490 482   4 A'   478  
23 A' 337 331   -28 A'   359  
24 A' 273 268   -4 A'   272  
25 A' 93 92   -23 A'   115  
26 A" 3072 3020   48 A"   2972  
27 A" 3042 2990   -5 A"   2995  
28 A" 3035 2983   41 A"   2942  
29 A" 3004 2953   16 A"   2937  
30 A" 1540 1514   61 A"   1453  
31 A" 1521 1495   45 A"   1450  
32 A" 1341 1318   -76 A"   1394  
33 A" 1280 1259   28 A"   1231  
34 A" 1137 1118   27 A"   1091  
35 A" 1074 1056   24 A"   1032  
36 A" 886 871   5 A"   866  
37 A" 747 734   -6 A"   740  
38 A" 384 377   -15 A"   392  
39 A" 243 239   1 A"   238  
40 A" 209 206   -14 A"   220  
41 A" 71 70   -18 A"   88  
42 A" 48i 47i    A"     free rotor
The calculated vibrational frequencies were scaled by 0.983

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.