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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CCSD=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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-188.716204
Energy at 298.15K 
HF Energy-188.079962
Nuclear repulsion energy117.164877
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 CCSD=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 3595 3415 0.36      
2 A 3499 3324 0.82      
3 A 3183 3023 0.08      
4 A 1810 1719 0.04      
5 A 1706 1621 30.82      
6 A 1372 1303 0.80      
7 A 1318 1252 0.10      
8 A 1072 1018 4.16      
9 A 952 904 69.87      
10 A 893 848 127.24      
11 A 561 532 0.60      
12 A 315 299 0.02      
13 A 251 238 20.10      
14 B 3595 3414 0.72      
15 B 3498 3323 0.07      
16 B 3183 3023 45.10      
17 B 1716 1630 50.12      
18 B 1433 1361 6.18      
19 B 1208 1147 54.06      
20 B 1165 1106 0.22      
21 B 857 814 396.62      
22 B 780 741 63.19      
23 B 339 322 33.06      
24 B 247 235 104.03      

Unscaled Zero Point Vibrational Energy (zpe) 19273.5 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 18306.0 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 CCSD=FULL/6-31G*
ABC
1.41916 0.13187 0.12264

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.590 0.029
C2 -0.316 -0.590 0.029
N3 -0.316 1.858 -0.109
N4 0.316 -1.858 -0.109
H5 1.406 0.638 0.027
H6 -1.406 -0.638 0.027
H7 -1.329 1.770 -0.059
H8 1.329 -1.770 -0.059
H9 -0.022 2.500 0.624
H10 0.022 -2.500 0.624

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33891.42242.45181.09102.11472.02592.57022.02893.1614
C21.33892.45181.42242.11471.09102.57022.02593.16142.0289
N31.42242.45183.76832.11372.72681.01873.98321.01894.4321
N42.45181.42243.76832.72682.11373.98321.01874.43211.0189
H51.09102.11472.11372.72683.08732.96102.41082.42113.4818
H62.11471.09102.72682.11373.08732.41082.96103.48182.4211
H72.02592.57021.01873.98322.96102.41084.42691.64644.5307
H82.57022.02593.98321.01872.41082.96104.42694.53071.6464
H92.02893.16141.01894.43212.42113.48181.64644.53075.0010
H103.16142.02894.43211.01893.48182.42114.53071.64645.0010

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.203 C1 C2 H6 120.638
C1 N3 H7 111.104 C1 N3 H9 111.353
C2 C1 N3 125.203 C2 C1 H5 120.638
C2 N4 H8 111.104 C2 N4 H10 111.353
N3 C1 H5 113.836 N4 C2 H6 113.836
H7 N3 H9 107.805 H8 N4 H10 107.805
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability