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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-188.701626
Energy at 298.15K 
HF Energy-188.079704
Nuclear repulsion energy117.035946
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 QCISD/6-31G*
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 3590 3419 0.31      
2 A 3494 3328 0.71      
3 A 3179 3027 0.08      
4 A 1803 1717 0.07      
5 A 1704 1623 30.79      
6 A 1369 1303 0.80      
7 A 1316 1253 0.11      
8 A 1070 1019 4.57      
9 A 948 903 71.86      
10 A 894 851 122.47      
11 A 559 532 0.57      
12 A 314 299 0.01      
13 A 250 238 20.10      
14 B 3590 3419 0.65      
15 B 3493 3327 0.12      
16 B 3178 3027 45.81      
17 B 1714 1632 48.69      
18 B 1431 1362 6.17      
19 B 1204 1147 52.60      
20 B 1163 1107 0.23      
21 B 856 815 414.11      
22 B 775 738 49.06      
23 B 338 322 33.23      
24 B 247 235 103.23      

Unscaled Zero Point Vibrational Energy (zpe) 19238.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 18320.9 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 QCISD/6-31G*
ABC
1.41555 0.13156 0.12235

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.591 0.030
C2 -0.316 -0.591 0.030
N3 -0.316 1.860 -0.110
N4 0.316 -1.860 -0.110
H5 1.407 0.640 0.028
H6 -1.407 -0.640 0.028
H7 -1.330 1.771 -0.059
H8 1.330 -1.771 -0.059
H9 -0.023 2.502 0.625
H10 0.023 -2.502 0.625

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34101.42432.45511.09152.11732.02702.57182.03013.1640
C21.34102.45511.42432.11731.09152.57182.02703.16402.0301
N31.42432.45513.77302.11562.73041.01923.98661.01934.4366
N42.45511.42433.77302.73042.11563.98661.01924.43661.0193
H51.09152.11732.11562.73043.09042.96252.41292.42283.4847
H62.11731.09152.73042.11563.09042.41292.96253.48472.4228
H72.02702.57181.01923.98662.96252.41294.42901.64664.5338
H82.57182.02703.98661.01922.41292.96254.42904.53381.6466
H92.03013.16401.01934.43662.42283.48471.64664.53385.0049
H103.16402.03014.43661.01933.48472.42284.53381.64665.0049

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.175 C1 C2 H6 120.671
C1 N3 H7 111.020 C1 N3 H9 111.283
C2 C1 N3 125.175 C2 C1 H5 120.671
C2 N4 H8 111.020 C2 N4 H10 111.283
N3 C1 H5 113.825 N4 C2 H6 113.825
H7 N3 H9 107.754 H8 N4 H10 107.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability