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Calculated Frequencies for C8H14 (Bicyclo[2.2.2]octane) 1A1' D3h

HF/6-31G 1A1' D3H

19 05 15 13 41
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N Data for conformation 1
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 A1 3223 2910 0.000 1.0769      
2 A1 3205 2894 0.000 1.1058      
3 A1 3187 2878 0.000 1.0714      
4 A1 1685 1521 0.000 1.0906      
5 A1 1501 1355 0.000 1.5085      
6 A1 1396 1261 0.000 1.1355      
7 A1 1117 1008 0.000 2.3569      
8 A1 1038 937 0.000 1.4268      
9 A1 841 760 0.000 4.8999      
10 A1 692 625 0.000 6.719      
11 A1 35 32 0.000 1.7417      
12 A2 3230 2916 0.000 1.1051      
13 A2 3208 2897 232.847 1.0806      
14 A2 3175 2867 29.046 1.0642      
15 A2 1660 1499 3.057 1.0834      
16 A2 1532 1383 0.018 1.4425      
17 A2 1255 1133 0.000 1.0275      
18 A2 1088 982 1.667 5.7165      
19 A2 875 790 0.000 1.1735      
20 A2 852 769 1.216 2.756      
21 E 3241 2926 264.254 1.1042      
22 E 3211 2899 0.001 1.1043      
23 E 3195 2885 206.845 1.0607      
24 E 3177 2869 0.000 1.0591      
25 E 1664 1502 18.661 1.0913      
26 E 1646 1487 0.000 1.0794      
27 E 1535 1386 0.259 1.3846      
28 E 1506 1360 0.000 1.307      
29 E 1481 1337 0.000 1.6387      
30 E 1427 1288 9.942 1.4981      
31 E 1394 1259 0.000 1.1843      
32 E 1292 1166 0.056 1.0228      
33 E 1242 1121 0.000 1.6104      
34 E 1158 1045 0.005 2.5405      
35 E 1049 947 0.000 2.1141      
36 E 943 851 6.150 1.8089      
37 E 900 813 0.404 1.8267      
38 E 559 505 0.000 3.5092      
39 E 408 369 0.058 2.2066      
40 E 297 268 0.000 1.7093      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 48723 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 43992 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.

Vibrational frequencies for multiple conformations are available

conformation index description minimum
1 D3H True
2 D3 False

List of Irreducible Representations for D3

Rep deg. n vib IR R
A1 1 active
A2 1 active
E 2 active active