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Calculated Frequencies for C4H4O (Furan) 1A1 C2v

B3LYPultrafine/6-31G* 1A1 C2V

19 05 15 13 41
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H INChIKey=YLQBMQCUIZJEEH-UHFFFAOYSA-N
Mode
Number
Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensity
(km/mol)
reduced mass
(u)
description Raman Act
4/u)
Dep P Dep U
1 A1 3306 3167 0.026 1.1076 189.72 0.13 0.23
2 A1 3274 3137 2.010 1.0946 38.36 0.22 0.36
3 A1 1530 1466 18.355 3.4104 30.38 0.24 0.38
4 A1 1433 1373 3.947 2.9865 15.58 0.43 0.60
5 A1 1175 1126 0.312 1.7721 25.15 0.30 0.46
6 A1 1099 1053 11.623 2.9116 8.27 0.19 0.31
7 A1 1024 981 37.763 1.4761 1.10 0.22 0.36
8 A1 886 849 15.780 4.9323 0.43 0.69 0.82
9 A2 873 836 0.000 1.2856 1.29 0.75 0.86
10 A2 723 692 0.000 1.3149 2.22 0.75 0.86
11 A2 614 588 0.000 3.1196 0.07 0.75 0.86
12 B1 831 796 0.775 1.2456 0.25 0.75 0.86
13 B1 758 726 79.777 1.2407 1.04 0.75 0.86
14 B1 623 597 17.571 3.8468 2.37 0.75 0.86
15 B2 3300 3162 2.912 1.1002 19.01 0.75 0.86
16 B2 3263 3126 3.092 1.0893 97.56 0.75 0.86
17 B2 1615 1547 0.600 4.5589 0.20 0.75 0.86
18 B2 1299 1245 0.150 1.2626 0.77 0.75 0.86
19 B2 1222 1170 18.126 2.7851 1.34 0.75 0.86
20 B2 1073 1028 1.073 1.6193 4.71 0.75 0.86
21 B2 891 853 0.356 6.0374 3.68 0.75 0.86
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 15406 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 14759 cm-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.

List of Irreducible Representations for C2v

Rep deg. n vib IR R
A1 1 8 active active
A2 1 3 active
B1 1 3 active active
B2 1 7 active active