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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-188.729103
Energy at 298.15K 
HF Energy-188.105192
Nuclear repulsion energy116.897095
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/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 3625 3445 1.32      
2 A 3518 3344 1.56      
3 A 3199 3041 0.03      
4 A 1767 1679 0.03      
5 A 1636 1555 22.52      
6 A 1330 1264 0.72      
7 A 1302 1238 0.05      
8 A 1058 1006 1.68      
9 A 944 897 78.39      
10 A 880 836 80.46      
11 A 555 527 0.56      
12 A 323 307 0.20      
13 A 259 246 15.88      
14 B 3625 3445 2.36      
15 B 3517 3342 0.20      
16 B 3200 3041 44.29      
17 B 1645 1563 35.40      
18 B 1394 1325 11.79      
19 B 1209 1149 70.75      
20 B 1137 1081 0.67      
21 B 840 798 379.39      
22 B 772 734 38.17      
23 B 347 330 45.37      
24 B 260 247 80.37      

Unscaled Zero Point Vibrational Energy (zpe) 19170.3 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 18219.4 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/cc-pVDZ
ABC
1.40652 0.13130 0.12213

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.598 0.032
C2 -0.316 -0.598 0.032
N3 -0.316 1.862 -0.117
N4 0.316 -1.862 -0.117
H5 1.413 0.636 0.031
H6 -1.413 -0.636 0.031
H7 -1.328 1.761 -0.026
H8 1.328 -1.761 -0.026
H9 -0.016 2.498 0.623
H10 0.016 -2.498 0.623

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.35191.42062.46381.09772.12352.01462.56762.01793.1662
C21.35192.46381.42062.12351.09772.56762.01463.16622.0179
N31.42062.46383.77632.12392.73191.02143.97931.02164.4347
N42.46381.42063.77632.73192.12393.97931.02144.43471.0216
H51.09772.12352.12392.73193.09852.96322.39952.42043.4822
H62.12351.09772.73192.12393.09852.39952.96323.48222.4204
H72.01462.56761.02143.97932.96322.39954.41161.63924.5133
H82.56762.01463.97931.02142.39952.96324.41164.51331.6392
H92.01793.16621.02164.43472.42043.48221.63924.51334.9966
H103.16622.01794.43471.02163.48222.42044.51331.63924.9966

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.390 C1 C2 H6 119.840
C1 N3 H7 110.105 C1 N3 H9 110.365
C2 C1 N3 125.390 C2 C1 H5 119.840
C2 N4 H8 110.105 C2 N4 H10 110.365
N3 C1 H5 114.397 N4 C2 H6 114.397
H7 N3 H9 106.706 H8 N4 H10 106.706
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability