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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-188.980567
Energy at 298.15K 
HF Energy-188.164303
Nuclear repulsion energy118.153273
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/cc-pVTZ
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 3661 3476 3.51      
2 A 3559 3379 1.48      
3 A 3214 3052 0.04      
4 A 1769 1680 0.10      
5 A 1650 1566 20.98      
6 A 1344 1276 0.69      
7 A 1299 1233 0.03      
8 A 1048 995 0.28      
9 A 960 912 70.21      
10 A 818 777 122.60      
11 A 557 528 1.49      
12 A 327 310 2.05      
13 A 251 238 15.50      
14 B 3661 3476 9.83      
15 B 3557 3377 5.48      
16 B 3214 3052 38.50      
17 B 1657 1573 47.08      
18 B 1402 1331 10.39      
19 B 1204 1143 92.80      
20 B 1134 1077 1.10      
21 B 841 798 96.80      
22 B 755 717 291.53      
23 B 345 327 38.00      
24 B 248 236 94.48      

Unscaled Zero Point Vibrational Energy (zpe) 19236.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 18263.4 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/cc-pVTZ
ABC
1.45181 0.13388 0.12447

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.313 0.589 0.032
C2 -0.313 -0.589 0.032
N3 -0.313 1.842 -0.109
N4 0.313 -1.842 -0.109
H5 1.390 0.623 0.036
H6 -1.390 -0.623 0.036
H7 -1.317 1.765 -0.057
H8 1.317 -1.765 -0.057
H9 -0.003 2.499 0.590
H10 0.003 -2.499 0.590

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33301.40772.43441.07832.09022.01162.56012.01503.1528
C21.33302.43441.40772.09021.07832.56012.01163.15282.0150
N31.40772.43443.73622.09932.69411.00843.95781.00844.4079
N42.43441.40773.73622.69412.09933.95781.00844.40791.0084
H51.07832.09022.09932.69413.04742.93962.39082.40143.4611
H62.09021.07832.69412.09933.04742.39082.93963.46112.4014
H72.01162.56011.00843.95782.93962.39084.40371.63844.5099
H82.56012.01163.95781.00842.39082.93964.40374.50991.6384
H92.01503.15281.00844.40792.40143.46111.63844.50994.9978
H103.15282.01504.40791.00843.46112.40144.50991.63844.9978

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.292 C1 C2 H6 119.814
C1 N3 H7 111.666 C1 N3 H9 111.965
C2 C1 N3 125.292 C2 C1 H5 119.814
C2 N4 H8 111.666 C2 N4 H10 111.965
N3 C1 H5 114.578 N4 C2 H6 114.578
H7 N3 H9 108.666 H8 N4 H10 108.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability