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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-188.811658
Energy at 298.15K 
HF Energy-188.123570
Nuclear repulsion energy117.448724
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 MP2=FULL/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 3668 3474 1.30      
2 A 3562 3373 1.25      
3 A 3186 3017 0.04      
4 A 1771 1677 2.65      
5 A 1714 1623 32.57      
6 A 1354 1282 0.69      
7 A 1313 1244 0.04      
8 A 1063 1007 3.39      
9 A 926 877 111.92      
10 A 880 833 128.14      
11 A 559 529 1.03      
12 A 324 307 1.06      
13 A 248 235 20.51      
14 B 3668 3474 2.56      
15 B 3560 3372 0.98      
16 B 3188 3020 47.65      
17 B 1730 1639 66.06      
18 B 1422 1347 5.66      
19 B 1211 1147 71.05      
20 B 1159 1097 0.10      
21 B 836 792 446.74      
22 B 763 722 36.88      
23 B 343 325 32.70      
24 B 242 229 108.29      

Unscaled Zero Point Vibrational Energy (zpe) 19344.2 cm-1
Scaled (by 0.9471) 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 MP2=FULL/6-311G*
ABC
1.43050 0.13226 0.12298

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.314 0.594 0.040
C2 -0.314 -0.594 0.040
N3 -0.314 1.852 -0.113
N4 0.314 -1.852 -0.113
H5 1.402 0.637 0.038
H6 -1.402 -0.637 0.038
H7 -1.322 1.771 -0.076
H8 1.322 -1.771 -0.076
H9 -0.007 2.515 0.586
H10 0.007 -2.515 0.586

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34371.41512.45101.08902.11212.01912.57342.02323.1714
C21.34372.45101.41512.11211.08902.57342.01913.17142.0232
N31.41512.45103.75772.10882.72081.01163.97601.01124.4349
N42.45101.41513.75772.72082.10883.97601.01164.43491.0112
H51.08902.11212.10882.72083.08042.95322.41212.41193.4903
H62.11211.08902.72082.10883.08042.41212.95323.49032.4119
H72.01912.57341.01163.97602.95322.41214.42021.64944.5365
H82.57342.01913.97601.01162.41212.95324.42024.53651.6494
H92.02323.17141.01124.43492.41193.49031.64944.53655.0304
H103.17142.02324.43491.01123.49032.41194.53651.64945.0304

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.340 C1 C2 H6 120.147
C1 N3 H7 111.537 C1 N3 H9 111.917
C2 C1 N3 125.340 C2 C1 H5 120.147
C2 N4 H8 111.537 C2 N4 H10 111.917
N3 C1 H5 114.102 N4 C2 H6 114.102
H7 N3 H9 109.257 H8 N4 H10 109.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability