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Calculated Frequencies for HO2CCHNH2CH2OH (Serine) 1A C1

PBEPBEultrafine/6-31G* 1A C1

19 05 15 13 41
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-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 3546 3488 24.150 1.0634      
2 A 3518 3460 112.020 1.065      
3 A 3475 3418 0.700 1.0905      
4 A 3385 3330 0.244 1.0505      
5 A 3052 3002 23.745 1.0904      
6 A 2978 2929 12.280 1.0823      
7 A 2879 2832 76.987 1.0727      
8 A 1744 1716 201.644 9.0051      
9 A 1655 1628 30.347 1.0895      
10 A 1488 1463 1.066 1.0849      
11 A 1437 1413 74.997 1.2378      
12 A 1359 1337 14.235 1.4318      
13 A 1356 1334 4.552 1.2455      
14 A 1333 1311 48.084 2.2934      
15 A 1286 1265 10.905 1.3739      
16 A 1208 1188 5.711 1.2023      
17 A 1177 1158 11.068 2.0233      
18 A 1153 1134 141.138 1.8322      
19 A 1126 1107 83.756 2.1252      
20 A 1080 1062 109.328 3.7741      
21 A 1006 990 37.770 1.7831      
22 A 966 950 3.744 2.2006      
23 A 879 865 179.578 1.5343      
24 A 785 772 27.556 2.6748      
25 A 722 710 47.008 2.4919      
26 A 650 639 63.702 1.4318      
27 A 596 586 185.468 1.1464      
28 A 550 540 3.806 3.908      
29 A 523 515 43.506 3.7918      
30 A 406 399 8.643 5.6894      
31 A 307 302 3.241 3.1031      
32 A 295 290 9.392 3.3481      
33 A 243 239 15.677 2.1206      
34 A 227 223 24.880 1.8178      
35 A 165 162 1.083 2.3778      
36 A 33 33 0.163 8.3024      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 24294 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 23893 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 36 active active