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Calculated Frequencies for C4H6O2 (γ–Butyrolactone) 1A C1

B2PLYP=FULL/aug-cc-pVTZ 1A C1

19 05 15 13 41
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-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 3155 3027 7.611 1.0983      
2 A 3147 3019 20.213 1.102      
3 A 3135 3007 14.431 1.0994      
4 A 3084 2959 19.762 1.0615      
5 A 3074 2950 5.433 1.0691      
6 A 3067 2943 36.034 1.0682      
7 A 1836 1762 406.236 12.6831      
8 A 1544 1481 0.679 1.0928      
9 A 1518 1456 5.868 1.0962      
10 A 1484 1423 8.026 1.0821      
11 A 1407 1350 15.051 1.4091      
12 A 1358 1302 1.309 1.3748      
13 A 1320 1267 6.013 1.441      
14 A 1277 1225 6.818 1.1855      
15 A 1234 1184 11.148 1.4414      
16 A 1211 1162 3.543 1.3195      
17 A 1173 1125 210.887 4.126      
18 A 1109 1064 10.750 1.7495      
19 A 1065 1022 74.030 4.8639      
20 A 1016 975 24.856 2.0503      
21 A 947 908 5.311 2.5218      
22 A 902 866 8.698 1.5486      
23 A 882 846 24.624 2.3051      
24 A 810 777 5.363 2.9759      
25 A 683 655 3.761 6.2886      
26 A 643 616 4.456 2.6768      
27 A 536 515 3.606 2.1385      
28 A 490 470 3.039 6.1903      
29 A 208 200 2.142 2.0772      
30 A 149 143 0.882 2.7716      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 21733 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 20851 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 30 active active