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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-188.661570
Energy at 298.15K 
HF Energy-188.107038
Nuclear repulsion energy117.493432
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 CID/cc-pVDZ
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 3723 3440 1.27      
2 A 3630 3354 2.83      
3 A 3263 3015 0.00      
4 A 1864 1722 0.08      
5 A 1698 1569 23.26      
6 A 1381 1276 0.67      
7 A 1340 1239 0.06      
8 A 1088 1006 0.73      
9 A 995 920 66.94      
10 A 908 839 103.59      
11 A 572 528 0.61      
12 A 324 300 0.69      
13 A 263 243 14.93      
14 B 3722 3440 3.26      
15 B 3628 3352 0.41      
16 B 3262 3014 46.18      
17 B 1707 1577 41.19      
18 B 1443 1334 11.37      
19 B 1229 1136 90.60      
20 B 1175 1086 0.17      
21 B 891 824 255.06      
22 B 819 757 152.83      
23 B 347 321 34.08      
24 B 259 239 96.93      

Unscaled Zero Point Vibrational Energy (zpe) 19766.1 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 18263.9 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 CID/cc-pVDZ
ABC
1.43398 0.13233 0.12310

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.313 0.590 0.019
C2 -0.313 -0.590 0.019
N3 -0.313 1.856 -0.106
N4 0.313 -1.856 -0.106
H5 1.404 0.630 0.019
H6 -1.404 -0.630 0.019
H7 -1.319 1.769 -0.028
H8 1.319 -1.769 -0.028
H9 -0.008 2.481 0.633
H10 0.008 -2.481 0.633

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33621.41762.44961.09222.10682.01402.56552.01313.1465
C21.33622.44961.41762.10681.09222.56552.01403.14652.0131
N31.41762.44963.76462.11352.71831.01343.97651.01414.4110
N42.44961.41763.76462.71832.11353.97651.01344.41101.0141
H51.09222.10682.11352.71833.07852.95262.40132.40733.4648
H62.10681.09222.71832.11353.07852.40132.95263.46482.4073
H72.01402.56551.01343.97652.95262.40134.41391.63164.5010
H82.56552.01403.97651.01342.40132.95264.41394.50101.6316
H92.01313.14651.01414.41102.40733.46481.63164.50104.9616
H103.14652.01314.41101.01413.46482.40734.50101.63164.9616

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.609 C1 C2 H6 120.025
C1 N3 H7 110.789 C1 N3 H9 110.671
C2 C1 N3 125.609 C2 C1 H5 120.025
C2 N4 H8 110.789 C2 N4 H10 110.671
N3 C1 H5 114.102 N4 C2 H6 114.102
H7 N3 H9 107.174 H8 N4 H10 107.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability