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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-187.469946
Energy at 298.15K 
HF Energy-187.031616
Nuclear repulsion energy115.733524
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 MP4/3-21G
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 3503 3397        
2 A 3396 3294        
3 A 3121 3027        
4 A 1734 1682        
5 A 1688 1637        
6 A 1356 1315        
7 A 1283 1244        
8 A 1028 996        
9 A 937 909        
10 A 743 721        
11 A 545 529        
12 A 317 307        
13 A 254 246        
14 B 3502 3397        
15 B 3395 3292        
16 B 3123 3029        
17 B 1732 1680        
18 B 1415 1372        
19 B 1162 1127        
20 B 1137 1102        
21 B 765 742        
22 B 673 653        
23 B 335 325        
24 B 221 215        

Unscaled Zero Point Vibrational Energy (zpe) 18682.2 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 18118.0 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 MP4/3-21G
ABC
1.40245 0.12811 0.11920

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.320 0.596 0.039
C2 -0.320 -0.596 0.039
N3 -0.320 1.882 -0.105
N4 0.320 -1.882 -0.105
H5 1.412 0.641 0.043
H6 -1.412 -0.641 0.043
H7 -1.342 1.818 -0.143
H8 1.342 -1.818 -0.143
H9 -0.021 2.566 0.596
H10 0.021 -2.566 0.596

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.35231.44372.48171.09302.12832.07102.62742.07553.2241
C21.35232.48171.44372.12831.09302.62742.07103.22412.0755
N31.44372.48173.81772.13562.75311.02474.05611.02404.5154
N42.48171.44373.81772.75312.13564.05611.02474.51541.0240
H51.09302.12832.13562.75313.10153.00062.46712.46233.5392
H62.12831.09302.75312.13563.10152.46713.00063.53922.4623
H72.07102.62741.02474.05613.00062.46714.51911.68874.6498
H82.62742.07104.05611.02472.46713.00064.51914.64981.6887
H92.07553.22411.02404.51542.46233.53921.68874.64985.1318
H103.22412.07554.51541.02403.53922.46234.64981.68875.1318

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.103 C1 C2 H6 120.626
C1 N3 H7 112.972 C1 N3 H9 113.415
C2 C1 N3 125.103 C2 C1 H5 120.626
C2 N4 H8 112.972 C2 N4 H10 113.415
N3 C1 H5 113.965 N4 C2 H6 113.965
H7 N3 H9 111.032 H8 N4 H10 111.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability