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Calculated Frequencies for C6H5CCH (phenylacetylene) 1A1 C2v

PBEPBE/STO-3G 1A1 C2V

19 05 15 13 41
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H INChIKey=UEXCJVNBTNXOEH-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 3611 3299 185.837 1.1697      
2 A 3414 3119 3.084 1.1044      
3 A 3401 3107 7.160 1.0961      
4 A 3384 3092 0.049 1.0886      
5 A 2302 2103 35.386 5.7877      
6 A 1698 1551 2.962 5.7469      
7 A 1576 1440 26.610 2.2872      
8 A 1254 1145 1.385 3.22      
9 A 1227 1121 0.198 1.1737      
10 A 1077 984 0.006 2.1779      
11 A 1030 941 0.538 5.948      
12 A 785 717 1.426 5.6962      
13 A 471 431 0.150 7.0359      
14 A 1000 914 0.000 1.3314      
15 A 870 795 0.000 1.2481      
16 A 408 372 0.000 3.079      
17 A 1018 930 0.011 1.2206      
18 A 940 859 1.619 1.3388      
19 A 775 708 24.461 1.7696      
20 A 711 650 11.126 2.117      
21 A 656 600 16.859 1.2386      
22 A 543 496 4.760 3.8311      
23 A 359 328 0.624 4.4947      
24 A 138 126 0.737 4.0324      
25 A 3407 3113 14.251 1.1001      
26 A 3393 3100 0.050 1.0915      
27 A 1670 1525 1.005 5.3633      
28 A 1522 1391 14.569 2.2646      
29 A 1380 1261 0.298 1.8053      
30 A 1350 1233 0.105 3.2899      
31 A 1218 1113 0.000 1.0734      
32 A 1131 1033 0.067 1.5219      
33 A 691 631 19.259 1.2334      
34 A 638 583 0.031 6.3489      
35 A 529 483 0.639 6.7332      
36 A 153 140 0.579 3.86      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 24866 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 22717 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 C2v

Rep deg. n vib IR R
A1 1 13 active active
A2 1 3 active
B1 1 8 active active
B2 1 12 active active