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

B3PW91/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 3139 3029 6.465 1.0976      
2 A 3125 3016 19.729 1.1033      
3 A 3115 3006 15.616 1.0977      
4 A 3068 2961 19.188 1.0624      
5 A 3058 2951 4.447 1.0697      
6 A 3043 2937 38.562 1.068      
7 A 1864 1799 435.790 12.7602      
8 A 1521 1468 1.291 1.092      
9 A 1494 1441 7.191 1.0981      
10 A 1457 1406 8.747 1.0821      
11 A 1396 1347 20.087 1.4643      
12 A 1341 1294 1.416 1.4078      
13 A 1303 1258 8.776 1.4712      
14 A 1261 1217 7.670 1.1769      
15 A 1222 1179 17.771 1.4783      
16 A 1197 1155 2.221 1.3442      
17 A 1177 1136 207.120 3.751      
18 A 1095 1057 13.123 1.8188      
19 A 1074 1037 73.745 5.1876      
20 A 1017 982 17.327 1.8717      
21 A 945 912 4.137 2.5012      
22 A 895 864 7.702 1.5638      
23 A 878 848 17.357 2.4089      
24 A 810 781 3.953 2.6556      
25 A 687 663 4.090 6.0831      
26 A 640 618 4.781 2.6618      
27 A 534 515 3.040 2.09      
28 A 492 474 3.217 6.0943      
29 A 200 193 1.642 2.2279      
30 A 146 141 1.283 2.5022      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 21597 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 20843 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