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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-188.832511
Energy at 298.15K 
HF Energy-188.156945
Nuclear repulsion energy117.694544
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 MP3/TZVP
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 3678 3440 1.40      
2 A 3585 3353 1.06      
3 A 3215 3006 0.04      
4 A 1798 1681 0.55      
5 A 1668 1560 25.99      
6 A 1367 1278 0.24      
7 A 1310 1225 0.11      
8 A 1059 990 2.51      
9 A 935 874 86.04      
10 A 868 812 122.54      
11 A 563 526 0.81      
12 A 311 291 2.71      
13 A 239 224 15.62      
14 B 3678 3440 3.38      
15 B 3584 3352 2.58      
16 B 3218 3009 44.56      
17 B 1676 1568 58.10      
18 B 1424 1332 6.38      
19 B 1195 1117 82.84      
20 B 1156 1081 0.19      
21 B 833 779 356.76      
22 B 766 717 43.16      
23 B 333 312 23.10      
24 B 241 225 100.72      

Unscaled Zero Point Vibrational Energy (zpe) 19349.6 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 18095.7 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 MP3/TZVP
ABC
1.43738 0.13291 0.12354

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.315 0.587 0.034
C2 -0.315 -0.587 0.034
N3 -0.315 1.849 -0.110
N4 0.315 -1.849 -0.110
H5 1.398 0.629 0.029
H6 -1.398 -0.629 0.029
H7 -1.320 1.773 -0.052
H8 1.320 -1.773 -0.052
H9 -0.001 2.506 0.589
H10 0.001 -2.506 0.589

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33261.41812.44061.08402.10132.02222.56702.02243.1582
C21.33262.44061.41812.10131.08402.56702.02223.15822.0224
N31.41812.44063.75182.10812.70831.00973.97511.00944.4223
N42.44061.41813.75182.70832.10813.97511.00974.42231.0094
H51.08402.10132.10812.70833.06672.95082.40512.40703.4781
H62.10131.08402.70832.10813.06672.40512.95083.47812.4070
H72.02222.56701.00973.97512.95082.40514.42171.64024.5243
H82.56702.02223.97511.00972.40512.95084.42174.52431.6402
H92.02243.15821.00944.42232.40703.47811.64024.52435.0121
H103.15822.02244.42231.00943.47812.40704.52431.64025.0121

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.027 C1 C2 H6 120.449
C1 N3 H7 111.702 C1 N3 H9 111.736
C2 C1 N3 125.027 C2 C1 H5 120.449
C2 N4 H8 111.702 C2 N4 H10 111.736
N3 C1 H5 114.151 N4 C2 H6 114.151
H7 N3 H9 108.652 H8 N4 H10 108.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability