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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-188.752796
Energy at 298.15K 
HF Energy-188.108223
Nuclear repulsion energy117.436160
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/6-31+G**
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 3707 3482 3.73      
2 A 3590 3372 1.29      
3 A 3242 3045 0.13      
4 A 1771 1663 0.20      
5 A 1679 1577 28.11      
6 A 1357 1274 0.54      
7 A 1301 1222 0.01      
8 A 1053 989 0.50      
9 A 931 874 89.84      
10 A 823 773 162.82      
11 A 557 523 2.04      
12 A 316 296 2.82      
13 A 244 229 20.39      
14 B 3707 3482 13.56      
15 B 3589 3371 6.42      
16 B 3244 3046 42.78      
17 B 1689 1586 69.76      
18 B 1413 1327 7.60      
19 B 1203 1130 110.10      
20 B 1141 1072 0.81      
21 B 795 747 276.77      
22 B 747 702 114.79      
23 B 337 316 29.50      
24 B 242 228 108.72      

Unscaled Zero Point Vibrational Energy (zpe) 19337.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 18162.1 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/6-31+G**
ABC
1.42736 0.13243 0.12304

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.592 0.042
C2 -0.317 -0.592 0.042
N3 -0.317 1.849 -0.111
N4 0.317 -1.849 -0.111
H5 1.400 0.637 0.040
H6 -1.400 -0.637 0.040
H7 -1.326 1.781 -0.086
H8 1.326 -1.781 -0.086
H9 -0.010 2.528 0.573
H10 0.010 -2.528 0.573

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34361.41612.44631.08402.11182.03212.58212.03393.1800
C21.34362.44631.41612.11181.08402.58212.03213.18002.0339
N31.41612.44633.75242.10722.71631.01203.98481.01164.4425
N42.44631.41613.75242.71632.10723.98481.01204.44251.0116
H51.08402.11182.10722.71633.07642.95932.42242.41853.4976
H62.11181.08402.71632.10723.07642.42242.95933.49762.4185
H72.03212.58211.01203.98482.95932.42244.44101.65074.5594
H82.58212.03213.98481.01202.42242.95934.44104.55941.6507
H92.03393.18001.01164.44252.41853.49761.65074.55945.0560
H103.18002.03394.44251.01163.49762.41854.55941.65075.0560

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.847 C1 C2 H6 120.524
C1 N3 H7 112.572 C1 N3 H9 112.750
C2 C1 N3 124.847 C2 C1 H5 120.524
C2 N4 H8 112.572 C2 N4 H10 112.750
N3 C1 H5 114.231 N4 C2 H6 114.231
H7 N3 H9 109.308 H8 N4 H10 109.308
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability