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Compare vibrational frequencies in CCCBDB for C4H8O2 (1,4-Dioxane)

B3PW91/3-21G*

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 Ag 3130 3003   35 Ag   2968  
2 Ag 3022 2900   44 Ag   2856  
3 Ag 1533 1470   26 Ag   1444  
4 Ag 1430 1372   -25 Ag   1397  
5 Ag 1325 1272   -33 Ag   1305  
6 Ag 1138 1091   -37 Ag   1128  
7 Ag 1008 968   -47 Ag   1015  
8 Ag 838 804   -33 Ag   837  
9 Ag 427 409   -26 Ag   435  
10 Ag 395 379   -45 Ag   424  
11 Au 3126 2999   29 Au   2970  
12 Au 3017 2895   32 Au   2863  
13 Au 1517 1455   6 Au   1449  
14 Au 1393 1337   -32 Au   1369  
15 Au 1290 1237   -19 Au   1256  
16 Au 1110 1065   -71 Au   1136  
17 Au 1094 1050   -36 Au   1086  
18 Au 888 852   -29 Au   881  
19 Au 230 221   -67 Au   288  
20 Bg 3127 3000   32 Bg   2968  
21 Bg 3027 2904   48 Bg   2856  
22 Bg 1519 1457   -2 Bg   1459  
23 Bg 1374 1319   -16 Bg   1335  
24 Bg 1242 1191   -26 Bg   1217  
25 Bg 1096 1051   -59 Bg   1110  
26 Bg 872 837   -16 Bg   853  
27 Bg 465 446   -44 Bg   490  
28 Bu 3130 3002   32 Bu   2970  
29 Bu 3032 2909   46 Bu   2863  
30 Bu 1528 1466   9 Bu   1457  
31 Bu 1435 1377   -1 Bu   1378  
32 Bu 1316 1263   -28 Bu   1291  
33 Bu 1074 1031   -21 Bu   1052  
34 Bu 847 813   -76 Bu   889  
35 Bu 585 561   -49 Bu   610  
36 Bu 265 254   -20 Bu   274  
The calculated vibrational frequencies were scaled by 0.9594

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.