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Compare vibrational frequencies in CCCBDB for C5H10 (Cyclopropane, 1,1-dimethyl-)

PBEPBE/6-311+G(3df,2p)

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 A1 338 335   -2658 A1   2993  
2 A1 679 673   -2277 A1   2950  
3 A1 929 921   -2061 A1   2982  
4 A1 993 985   -485 A1   1470  
5 A1 1056 1047   -413 A1   1460  
6 A1 1316 1306   -79 A1   1385  
7 A1 1367 1356   21 A1   1335  
8 A1 1448 1436   394 A1   1042  
9 A1 1466 1454   447 A1   1007  
10 A1 2948 2924   1996 A1   928  
11 A1 3027 3002   2324 A1   678  
12 A1 3053 3028   2672 A1   356  
13 A2 210 208   -2853 A2   3061  
14 A2 320 318   -2632 A2   2950  
15 A2 864 856   -609 A2   1465  
16 A2 1025 1017   -39 A2   1056  
17 A2 1145 1135   124 A2   1011  
18 A2 1427 1415   454 A2   961  
19 A2 3004 2979   2653 A2   326  
20 A2 3125 3099    A2      
21 B1 234 232   -2753 B1   2985 B1 and B2 switched
22 B1 381 378   -2572 B1   2950 B1 and B2 switched
23 B1 835 829   -636 B1   1465 B1 and B2 switched
24 B1 1025 1016   -414 B1   1430 B1 and B2 switched
25 B1 1112 1103   -24 B1   1127 B1 and B2 switched
26 B1 1415 1404   428 B1   976 B1 and B2 switched
27 B1 1446 1435   605 B1   830 B1 and B2 switched
28 B1 3006 2981   2655 B1   326 B1 and B2 switched
29 B1 3049 3024    B1     B1 and B2 switched
30 B2 345 342   -2733 B2   3075 B1 and B2 switched
31 B2 764 758   -2192 B2   2950 B1 and B2 switched
32 B2 925 917   -1973 B2   2890 B1 and B2 switched
33 B2 936 929   -536 B2   1465 B1 and B2 switched
34 B2 1278 1267   -113 B2   1380 B1 and B2 switched
35 B2 1355 1344   34 B2   1310 B1 and B2 switched
36 B2 1441 1429   459 B2   970 B1 and B2 switched
37 B2 2944 2920   2078 B2   842 B1 and B2 switched
38 B2 3025 3000   2234 B2   766 B1 and B2 switched
39 B2 3139 3113   2721 B2   392 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9918

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.