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

M06-2X/6-31G(2df,p) 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 3171 3020 10.497 1.1035      
2 A 3163 3012 8.852 1.1017      
3 A 3152 3002 16.319 1.1002      
4 A 3098 2951 16.226 1.0623      
5 A 3093 2945 3.593 1.0665      
6 A 3075 2929 38.369 1.0665      
7 A 1946 1854 403.924 12.7953      
8 A 1533 1460 0.997 1.096      
9 A 1499 1428 5.765 1.1082      
10 A 1462 1392 8.387 1.088      
11 A 1413 1346 29.152 1.5371      
12 A 1346 1282 4.257 1.4413      
13 A 1308 1246 18.340 1.5907      
14 A 1268 1208 13.586 1.1912      
15 A 1226 1168 76.031 1.8429      
16 A 1204 1146 134.143 2.361      
17 A 1202 1145 10.059 1.4508      
18 A 1122 1069 75.240 4.789      
19 A 1096 1044 5.614 1.8335      
20 A 1022 974 8.164 1.6186      
21 A 954 909 2.634 2.4185      
22 A 905 862 11.066 1.8914      
23 A 888 846 6.717 1.9194      
24 A 821 782 3.570 2.5092      
25 A 696 663 6.030 6.5772      
26 A 642 611 4.088 2.4751      
27 A 532 507 2.992 2.0492      
28 A 497 474 4.087 5.6436      
29 A 213 203 1.843 2.0073      
30 A 150 143 0.726 2.8921      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 21849 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 20809 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