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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-188.719787
Energy at 298.15K 
HF Energy-188.078860
Nuclear repulsion energy116.812538
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 QCISD(T)/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 3561 3416        
2 A 3462 3321        
3 A 3157 3029        
4 A 1773 1701        
5 A 1692 1623        
6 A 1355 1300        
7 A 1306 1253        
8 A 1062 1019        
9 A 929 891        
10 A 892 856        
11 A 553 530        
12 A 308 296        
13 A 251 240        
14 B 3560 3415        
15 B 3461 3320        
16 B 3157 3029        
17 B 1703 1634        
18 B 1420 1362        
19 B 1195 1147        
20 B 1154 1107        
21 B 849 815        
22 B 753 722        
23 B 336 323        
24 B 247 237        

Unscaled Zero Point Vibrational Energy (zpe) 19067.7 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 18291.6 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 QCISD(T)/6-31G*
ABC
1.40429 0.13117 0.12198

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.318 0.594 0.034
C2 -0.318 -0.594 0.034
N3 -0.318 1.862 -0.114
N4 0.318 -1.862 -0.114
H5 1.410 0.642 0.031
H6 -1.410 -0.642 0.031
H7 -1.333 1.767 -0.059
H8 1.333 -1.767 -0.059
H9 -0.027 2.507 0.623
H10 0.027 -2.507 0.623

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34651.42642.46021.09332.12372.02712.57112.03143.1693
C21.34652.46021.42642.12371.09332.57112.02713.16932.0314
N31.42642.46023.77822.12012.73551.02143.98701.02144.4442
N42.46021.42643.77822.73552.12013.98701.02144.44421.0214
H51.09332.12372.12012.73553.09802.96602.41122.42803.4893
H62.12371.09332.73552.12013.09802.41122.96603.48932.4280
H72.02712.57111.02143.98702.96602.41124.42631.64864.5363
H82.57112.02713.98701.02142.41122.96604.42634.53631.6486
H92.03143.16931.02144.44422.42803.48931.64864.53635.0139
H103.16932.03144.44421.02143.48932.42804.53631.64865.0139

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.030 C1 C2 H6 120.669
C1 N3 H7 110.732 C1 N3 H9 111.096
C2 C1 N3 125.030 C2 C1 H5 120.669
C2 N4 H8 110.732 C2 N4 H10 111.096
N3 C1 H5 113.927 N4 C2 H6 113.927
H7 N3 H9 107.622 H8 N4 H10 107.622
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability