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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-188.983840
Energy at 298.15K 
HF Energy-188.162915
Nuclear repulsion energy117.295692
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 MP4/cc-pVTZ
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 3596 3486        
2 A 3498 3391        
3 A 3157 3059        
4 A 1736 1682        
5 A 1640 1589        
6 A 1328 1287        
7 A 1285 1245        
8 A 1038 1006        
9 A 932 903        
10 A 843 817        
11 A 546 529        
12 A 312 303        
13 A 245 238        
14 B 3596 3485        
15 B 3497 3389        
16 B 3157 3060        
17 B 1648 1597        
18 B 1389 1346        
19 B 1175 1139        
20 B 1128 1093        
21 B 819 794        
22 B 762 739        
23 B 336 326        
24 B 245 238        

Unscaled Zero Point Vibrational Energy (zpe) 18954.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 18370.7 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 MP4/cc-pVTZ
ABC
1.42403 0.13196 0.12271

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.592 0.033
C2 -0.316 -0.592 0.033
N3 -0.316 1.857 -0.113
N4 0.316 -1.857 -0.113
H5 1.402 0.631 0.033
H6 -1.402 -0.631 0.033
H7 -1.323 1.766 -0.043
H8 1.323 -1.766 -0.043
H9 -0.012 2.502 0.606
H10 0.012 -2.502 0.606

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34221.42172.45321.08622.10872.01822.56552.02123.1616
C21.34222.45321.42172.10871.08622.56552.01823.16162.0212
N31.42172.45323.76722.11562.71821.01363.97761.01324.4303
N42.45321.42173.76722.71822.11563.97761.01364.43031.0132
H51.08622.10872.11562.71823.07432.95312.39982.41423.4753
H62.10871.08622.71822.11563.07432.39982.95313.47532.4142
H72.01822.56551.01363.97762.95312.39984.41421.63804.5195
H82.56552.01823.97761.01362.39982.95314.41424.51951.6380
H92.02123.16161.01324.43032.41423.47531.63804.51955.0048
H103.16162.02124.43031.01323.47532.41424.51951.63805.0048

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.115 C1 C2 H6 120.160
C1 N3 H7 110.821 C1 N3 H9 111.110
C2 C1 N3 125.115 C2 C1 H5 120.160
C2 N4 H8 110.821 C2 N4 H10 111.110
N3 C1 H5 114.372 N4 C2 H6 114.372
H7 N3 H9 107.835 H8 N4 H10 107.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability