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Calculated Frequencies for C4H4O2 (2-Oxetanone, 4-methylene-) 1A C1

mPW1PW91/6-31G(2df,p) 1A C1

19 05 15 13 41
InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2 INChIKey=WASQWSOJHCZDFK-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 A 3304 3154 0.173 1.1172      
2 A 3207 3062 1.111 1.0618      
3 A 3177 3033 0.074 1.1063      
4 A 3117 2975 1.752 1.0607      
5 A 2010 1919 370.541 12.5805      
6 A 1805 1723 271.777 8.0795      
7 A 1442 1377 9.606 1.1393      
8 A 1420 1356 5.042 1.1179      
9 A 1298 1239 84.186 5.7448      
10 A 1208 1154 0.947 1.5476      
11 A 1118 1067 0.986 1.2205      
12 A 1052 1004 154.783 4.3776      
13 A 1010 964 18.608 4.861      
14 A 988 943 5.316 2.6466      
15 A 930 888 122.424 3.099      
16 A 870 830 50.349 1.3157      
17 A 835 797 9.670 2.6968      
18 A 747 713 0.075 1.1227      
19 A 686 655 0.868 7.2573      
20 A 535 511 3.224 3.9252      
21 A 521 498 5.329 2.6009      
22 A 467 446 2.824 1.9297      
23 A 320 306 0.870 2.8582      
24 A 137 131 0.995 5.4976      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 16102 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 15373 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 C1

Rep deg. n vib IR R
A 1 24 active active