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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CCD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCD/daug-cc-pVDZ
 hartrees
Energy at 0K-188.801336
Energy at 298.15K 
HF Energy-188.122442
Nuclear repulsion energy116.621563
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 CCD/daug-cc-pVDZ
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 3614 3614 2.04      
2 A 3515 3515 0.03      
3 A 3177 3177 0.08      
4 A 1777 1777 0.12      
5 A 1646 1646 19.85      
6 A 1338 1338 0.42      
7 A 1287 1287 0.07      
8 A 1045 1045 0.41      
9 A 942 942 65.09      
10 A 829 829 99.59      
11 A 548 548 1.13      
12 A 303 303 1.85      
13 A 242 242 14.28      
14 B 3613 3613 5.61      
15 B 3514 3514 2.72      
16 B 3179 3179 39.75      
17 B 1655 1655 47.17      
18 B 1396 1396 9.13      
19 B 1177 1177 90.08      
20 B 1134 1134 0.33      
21 B 831 831 152.94      
22 B 764 764 168.62      
23 B 330 330 23.83      
24 B 239 239 93.18      

Unscaled Zero Point Vibrational Energy (zpe) 19047.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19047.6 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 CCD/daug-cc-pVDZ
ABC
1.40490 0.13058 0.12139

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/daug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.319 0.594 0.030
C2 -0.319 -0.594 0.030
N3 -0.319 1.866 -0.109
N4 0.319 -1.866 -0.109
H5 1.414 0.638 0.031
H6 -1.414 -0.638 0.031
H7 -1.333 1.783 -0.059
H8 1.333 -1.783 -0.059
H9 -0.020 2.515 0.617
H10 0.020 -2.515 0.617

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34861.42952.46441.09622.12602.03662.58582.03663.1779
C21.34862.46441.42952.12601.09622.58582.03663.17792.0366
N31.42952.46443.78652.12862.73661.01874.00561.01864.4535
N42.46441.42953.78652.73662.12864.00561.01874.45351.0186
H51.09622.12602.12862.73663.10242.97732.42362.43373.4963
H62.12601.09622.73662.12863.10242.42362.97733.49632.4337
H72.03662.58581.01874.00562.97732.42364.45181.64824.5558
H82.58582.03664.00561.01872.42362.97734.45184.55581.6482
H92.03663.17791.01864.45352.43373.49631.64824.55585.0293
H103.17792.03664.45351.01863.49632.43374.55581.64825.0293

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.993 C1 C2 H6 120.476
C1 N3 H7 111.479 C1 N3 H9 111.484
C2 C1 N3 124.993 C2 C1 H5 120.476
C2 N4 H8 111.479 C2 N4 H10 111.484
N3 C1 H5 114.223 N4 C2 H6 114.223
H7 N3 H9 107.993 H8 N4 H10 107.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability