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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-188.824581
Energy at 298.15K 
HF Energy-188.140212
Nuclear repulsion energy117.184514
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/6-311G**
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 3631 3631 0.54      
2 A 3540 3540 0.62      
3 A 3173 3173 0.00      
4 A 1781 1781 0.01      
5 A 1656 1656 25.26      
6 A 1346 1346 0.58      
7 A 1304 1304 0.15      
8 A 1057 1057 2.41      
9 A 941 941 87.29      
10 A 880 880 95.74      
11 A 555 555 0.58      
12 A 310 310 1.05      
13 A 244 244 15.13      
14 B 3631 3631 0.85      
15 B 3539 3539 0.28      
16 B 3174 3174 46.12      
17 B 1665 1665 45.96      
18 B 1410 1410 7.97      
19 B 1193 1193 69.91      
20 B 1149 1149 0.23      
21 B 845 845 374.46      
22 B 771 771 38.13      
23 B 332 332 25.32      
24 B 242 242 94.43      

Unscaled Zero Point Vibrational Energy (zpe) 19183.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19183.6 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 CCSD/6-311G**
ABC
1.42237 0.13170 0.12247

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.592 0.029
C2 -0.316 -0.592 0.029
N3 -0.316 1.859 -0.110
N4 0.316 -1.859 -0.110
H5 1.405 0.634 0.026
H6 -1.405 -0.634 0.026
H7 -1.324 1.770 -0.040
H8 1.324 -1.770 -0.040
H9 -0.009 2.499 0.614
H10 0.009 -2.499 0.614

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34141.42352.45501.08982.11312.02062.56872.02173.1606
C21.34142.45501.42352.11311.08982.56872.02063.16062.0217
N31.42352.45503.77222.11682.72471.01423.98341.01414.4304
N42.45501.42353.77222.72472.11683.98341.01424.43041.0141
H51.08982.11312.11682.72473.08312.95642.40692.41313.4805
H62.11311.08982.72472.11683.08312.40692.95643.48052.4131
H72.02062.56871.01423.98342.95642.40694.42081.63944.5201
H82.56872.02063.98341.01422.40692.95644.42084.52011.6394
H92.02173.16061.01414.43042.41313.48051.63944.52014.9984
H103.16062.02174.43041.01413.48052.41314.52011.63944.9984

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.197 C1 C2 H6 120.366
C1 N3 H7 110.853 C1 N3 H9 110.954
C2 C1 N3 125.197 C2 C1 H5 120.366
C2 N4 H8 110.853 C2 N4 H10 110.954
N3 C1 H5 114.102 N4 C2 H6 114.102
H7 N3 H9 107.846 H8 N4 H10 107.846
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability