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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/6-31G*
 hartrees
Energy at 0K-188.679042
Energy at 298.15K 
HF Energy-188.080100
Nuclear repulsion energy117.366977
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3633 3423 1.59      
2 A 3524 3320 1.93      
3 A 3212 3027 0.16      
4 A 1788 1684 0.09      
5 A 1700 1602 30.71      
6 A 1370 1291 0.81      
7 A 1318 1242 0.01      
8 A 1071 1009 3.19      
9 A 949 894 71.89      
10 A 879 828 144.68      
11 A 562 530 0.90      
12 A 327 308 0.01      
13 A 258 243 21.33      
14 B 3633 3423 3.44      
15 B 3523 3319 1.06      
16 B 3213 3027 43.12      
17 B 1710 1611 53.26      
18 B 1431 1348 6.62      
19 B 1219 1149 61.33      
20 B 1161 1094 0.38      
21 B 836 787 418.20      
22 B 770 725 56.04      
23 B 348 328 44.39      
24 B 255 240 100.74      

Unscaled Zero Point Vibrational Energy (zpe) 19343.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 18225.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G*
ABC
1.42074 0.13243 0.12313

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.315 0.592 0.037
C2 -0.315 -0.592 0.037
N3 -0.315 1.852 -0.113
N4 0.315 -1.852 -0.113
H5 1.404 0.638 0.035
H6 -1.404 -0.638 0.035
H7 -1.328 1.765 -0.071
H8 1.328 -1.765 -0.071
H9 -0.022 2.509 0.606
H10 0.022 -2.509 0.606

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34161.41672.44821.08902.11352.02252.56792.02773.1662
C21.34162.44821.41672.11351.08902.56792.02253.16622.0277
N31.41672.44823.75652.10972.72061.01753.97311.01734.4321
N42.44821.41673.75652.72062.10973.97311.01754.43211.0173
H51.08902.11352.10972.72063.08312.95742.40632.42053.4834
H62.11351.08902.72062.10973.08312.40632.95743.48342.4205
H72.02252.56791.01753.97312.95742.40634.41851.64854.5330
H82.56792.02253.97311.01752.40632.95744.41854.53301.6485
H92.02773.16621.01734.43212.42053.48341.64854.53305.0178
H103.16622.02774.43211.01733.48342.42054.53301.64855.0178

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.116 C1 C2 H6 120.447
C1 N3 H7 111.316 C1 N3 H9 111.783
C2 C1 N3 125.116 C2 C1 H5 120.447
C2 N4 H8 111.316 C2 N4 H10 111.783
N3 C1 H5 114.054 N4 C2 H6 114.054
H7 N3 H9 108.217 H8 N4 H10 108.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability