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

B97D3/TZVP

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' 3049 3005   33 A'   2972  
2 A' 3027 2983   28 A'   2955  
3 A' 2989 2946   15 A'   2931  
4 A' 2974 2931   12 A'   2919  
5 A' 2968 2926   22 A'   2903  
6 A' 2953 2910   30 A'   2880  
7 A' 2301 2268   80 A'   2188  
8 A' 1482 1461   -1 A'   1462  
9 A' 1468 1447   0 A'   1447  
10 A' 1453 1432   -3 A'   1435  
11 A' 1449 1429   -21 A'   1450  
12 A' 1390 1370   -20 A'   1390  
13 A' 1388 1368   -14 A'   1382  
14 A' 1353 1334   -14 A'   1348  
15 A' 1283 1265   -17 A'   1282  
16 A' 1148 1131   -4 A'   1135  
17 A' 1088 1072   -25 A'   1097  
18 A' 1031 1016   -20 A'   1036  
19 A' 1015 1001   -31 A'   1032  
20 A' 876 863   -30 A'   893  
21 A' 754 743   4 A'   739  
22 A' 475 468   -10 A'   478  
23 A' 332 328   -31 A'   359  
24 A' 270 266   -6 A'   272  
25 A' 94 93   -22 A'   115  
26 A" 3045 3001   29 A"   2972  
27 A" 3027 2983   -12 A"   2995  
28 A" 3019 2975   33 A"   2942  
29 A" 2978 2936   -1 A"   2937  
30 A" 1476 1455   2 A"   1453  
31 A" 1453 1432   -18 A"   1450  
32 A" 1301 1283   -111 A"   1394  
33 A" 1236 1218   -13 A"   1231  
34 A" 1102 1086   -5 A"   1091  
35 A" 1030 1015   -17 A"   1032  
36 A" 862 850   -16 A"   866  
37 A" 734 724   -16 A"   740  
38 A" 364 359   -33 A"   392  
39 A" 241 237   -1 A"   238  
40 A" 206 203   -17 A"   220  
41 A" 71 70   -18 A"   88  
42 A" 35i 34i    A"     free rotor
The calculated vibrational frequencies were scaled by 0.9856

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.