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Calculated Frequencies for C5H12O (Butane, 1-methoxy-) 1A' Cs

HF/CEP-31G* 1A' CS

19 05 15 13 41
InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3 INChIKey=CXBDYQVECUFKRK-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' 3313 2975 77.690 1.1007      
2 A' 3275 2941 94.281 1.1024      
3 A' 3232 2902 44.901 1.0609      
4 A' 3215 2887 44.367 1.0508      
5 A' 3205 2878 110.590 1.0468      
6 A' 3192 2866 101.611 1.0419      
7 A' 3175 2851 39.828 1.05      
8 A' 1661 1492 0.798 1.0996      
9 A' 1638 1471 2.985 1.1282      
10 A' 1635 1468 6.126 1.0728      
11 A' 1627 1461 2.344 1.1173      
12 A' 1619 1454 0.589 1.1427      
13 A' 1617 1452 1.142 1.0962      
14 A' 1582 1420 50.187 1.4568      
15 A' 1552 1393 3.532 1.3361      
16 A' 1513 1359 3.614 1.3753      
17 A' 1405 1262 5.137 1.4131      
18 A' 1347 1209 103.283 1.8705      
19 A' 1284 1153 168.588 3.8649      
20 A' 1218 1094 7.988 2.0844      
21 A' 1143 1026 2.016 2.0421      
22 A' 1108 995 6.697 3.1491      
23 A' 1074 965 23.800 2.8346      
24 A' 965 867 5.002 1.8822      
25 A' 519 466 1.112 2.7443      
26 A' 404 362 3.407 4.078      
27 A' 332 299 0.887 2.8166      
28 A' 148 133 1.155 2.9068      
29 A" 3288 2952 238.992 1.1053      
30 A" 3273 2939 0.134 1.1049      
31 A" 3238 2908 123.002 1.1052      
32 A" 3236 2906 5.888 1.1026      
33 A" 3209 2881 54.420 1.1063      
34 A" 1626 1460 1.089 1.0468      
35 A" 1625 1460 9.012 1.0421      
36 A" 1434 1287 0.012 1.0569      
37 A" 1428 1283 0.055 1.1261      
38 A" 1360 1221 5.133 1.2726      
39 A" 1294 1162 8.699 1.4414      
40 A" 1267 1138 0.125 1.479      
41 A" 1019 915 0.098 1.1449      
42 A" 857 769 0.673 1.1428      
43 A" 774 695 1.121 1.0738      
44 A" 264 237 0.978 1.1667      
45 A" 242 218 4.154 1.233      
46 A" 148 133 1.376 2.1511      
47 A" 110 99 1.859 1.6523      
48 A" 80 71 1.894 2.5502      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 38885 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 34919 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 Cs

Rep deg. n vib IR R
A' 1 28 active active
A" 1 20 active active