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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

B2PLYP=FULLultrafine/STO-3G

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 2913 2913 385 512 A1 2528 2401 harmonic estimates
2 A1 2876 2876 386 513 A1 2490 2363  
3 A1 1378 1378 285 309 A1 1093 1069  
4 A1 1207 1207 207 229 A1 1000 978  
5 A1 564 564 -16 -8 A1 580 572  
6 A2 174 174           
7 E 3090 3090 542 664 E 2548 2426  
8 E 2933 2933 418 525 E 2515 2408  
9 E 1458 1458 290 314 E 1168 1144  
10 E 1338 1338 208 236 E 1130 1102  
11 E 1031 1031 176 205 E 855 826  
12 E 465 465 13 18 E 452 447  
The calculated vibrational frequencies were scaled by 1

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.