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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-188.839202
Energy at 298.15K 
HF Energy-188.120422
Nuclear repulsion energy116.321226
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 MP4=FULL/aug-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 3578 3489        
2 A 3473 3387        
3 A 3158 3080        
4 A 1728 1685        
5 A 1623 1583        
6 A 1315 1283        
7 A 1270 1239        
8 A 1029 1003        
9 A 916 893        
10 A 814 794        
11 A 540 527        
12 A 303 296        
13 A 244 238        
14 B 3577 3489        
15 B 3472 3386        
16 B 3160 3082        
17 B 1633 1592        
18 B 1375 1341        
19 B 1164 1135        
20 B 1116 1088        
21 B 795 775        
22 B 740 722        
23 B 330 322        
24 B 240 234        

Unscaled Zero Point Vibrational Energy (zpe) 18796.7 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 18330.6 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 MP4=FULL/aug-cc-pVDZ
ABC
1.39271 0.12996 0.12083

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.320 0.598 0.038
C2 -0.320 -0.598 0.038
N3 -0.320 1.869 -0.115
N4 0.320 -1.869 -0.115
H5 1.417 0.643 0.039
H6 -1.417 -0.643 0.039
H7 -1.337 1.782 -0.072
H8 1.337 -1.782 -0.072
H9 -0.027 2.525 0.611
H10 0.027 -2.525 0.611

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.35691.43102.47251.09842.13482.03892.59122.03963.1889
C21.35692.47251.43102.13481.09842.59122.03893.18892.0396
N31.43102.47253.79302.13192.74581.02154.01001.02124.4674
N42.47251.43103.79302.74582.13194.01001.02154.46741.0212
H51.09842.13482.13192.74583.11242.98222.42912.44023.5064
H62.13481.09842.74582.13193.11242.42912.98223.50642.4402
H72.03892.59121.02154.01002.98222.42914.45571.65304.5693
H82.59122.03894.01001.02152.42912.98224.45574.56931.6530
H92.03963.18891.02124.46742.44023.50641.65304.56935.0502
H103.18892.03964.46741.02123.50642.44024.56931.65305.0502

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.946 C1 C2 H6 120.436
C1 N3 H7 111.384 C1 N3 H9 111.463
C2 C1 N3 124.946 C2 C1 H5 120.436
C2 N4 H8 111.384 C2 N4 H10 111.463
N3 C1 H5 114.243 N4 C2 H6 114.243
H7 N3 H9 108.043 H8 N4 H10 108.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability