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Calculated Frequencies for H2NCHCHNH2 (diaminoethylene) 1A C2

PBEPBE/6-311G** 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 3508 3476 0.449 1.0943      
2 A 3411 3380 0.496 1.0477      
3 A 3059 3032 0.016 1.0911      
4 A 1700 1685 0.286 4.9405      
5 A 1592 1578 22.671 1.1179      
6 A 1287 1276 0.627 1.3427      
7 A 1252 1240 0.029 1.6714      
8 A 1012 1003 0.548 1.763      
9 A 883 875 78.464 1.0746      
10 A 786 779 130.309 1.4974      
11 A 540 535 1.389 3.1447      
12 A 335 332 1.042 1.475      
13 A 245 243 18.894 1.7319      
14 B 3507 3475 1.272 1.0945      
15 B 3408 3377 1.914 1.0481      
16 B 3064 3036 56.545 1.0853      
17 B 1600 1585 47.355 1.1175      
18 B 1347 1335 9.168 1.3325      
19 B 1163 1152 90.408 3.7111      
20 B 1096 1086 1.166 1.0848      
21 B 757 750 131.250 1.9514      
22 B 721 715 303.294 1.2547      
23 B 350 346 46.848 1.8341      
24 B 249 247 84.604 1.4989      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 18436 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 18268 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