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Calculated Frequencies for C3H3 (Propargyl radical) 2B1 C2v

PBEPBE/6-311G** 2B1 C2V

19 05 15 13 41
InChI=1S/C3H3/c1-3-2/h1H,2H2 INChIKey=DITHIFQMPPCBCU-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 A1 3406 3375 58.368 1.1368      
2 A1 3078 3050 2.165 1.0514      
3 A1 1978 1960 0.826 6.9055      
4 A1 1403 1390 2.045 1.232      
5 A1 1085 1075 1.316 3.5      
6 B1 659 653 46.926 1.3643      
7 B1 414 410 53.082 1.1682      
8 B1 381 378 1.116 5.1685      
9 B2 3167 3138 1.287 1.1169      
10 B2 992 983 0.223 1.4512      
11 B2 587 582 51.847 1.2028      
12 B2 335 332 4.253 2.9715      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 8741 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 8662 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 5 active active
A2 1 0 active
B1 1 3 active active
B2 1 4 active active