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Calculated Frequencies for H2NCHCHNH2 (diaminoethylene) 1A C2

PBEPBE/STO-3G 1A C2

19 05 15 13 41
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
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 3609 3297 0.468 1.0919      
2 A 3410 3115 12.144 1.0516      
3 A 3377 3085 0.011 1.1007      
4 A 1838 1679 0.293 3.6861      
5 A 1764 1612 13.878 1.1805      
6 A 1380 1261 1.763 1.6388      
7 A 1348 1232 0.313 1.1995      
8 A 1081 988 2.674 1.6539      
9 A 979 894 46.671 1.0688      
10 A 871 796 44.231 1.626      
11 A 535 489 0.043 3.8538      
12 A 338 309 1.070 1.2744      
13 A 261 238 9.047 2.3214      
14 B 3608 3297 12.836 1.0919      
15 B 3404 3110 6.445 1.0518      
16 B 3372 3080 21.419 1.0871      
17 B 1771 1618 7.932 1.1175      
18 B 1457 1331 10.048 1.3143      
19 B 1246 1138 8.159 2.4084      
20 B 1179 1077 1.353 1.0995      
21 B 796 727 449.824 1.4884      
22 B 762 696 30.174 1.6819      
23 B 378 346 64.540 1.7185      
24 B 270 247 35.284 1.8422      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 19517 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 17831 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 C2

Rep deg. n vib IR R
A 1 13 active active
B 1 11 active active