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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP3=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 MP3=FULL/6-311G*
 hartrees
Energy at 0K-188.840180
Energy at 298.15K 
HF Energy-188.124038
Nuclear repulsion energy117.466310
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 MP3=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 3676 3676 0.59      
2 A 3585 3585 0.92      
3 A 3187 3187 0.01      
4 A 1808 1808 0.92      
5 A 1734 1734 34.64      
6 A 1366 1366 0.71      
7 A 1322 1322 0.00      
8 A 1072 1072 3.85      
9 A 938 938 108.61      
10 A 897 897 119.03      
11 A 562 562 0.82      
12 A 317 317 1.24      
13 A 245 245 18.98      
14 B 3676 3676 0.87      
15 B 3583 3583 0.37      
16 B 3190 3190 48.52      
17 B 1747 1747 66.27      
18 B 1435 1435 5.50      
19 B 1210 1210 67.91      
20 B 1170 1170 0.00      
21 B 861 861 416.67      
22 B 779 779 53.60      
23 B 338 338 26.31      
24 B 236 236 111.16      

Unscaled Zero Point Vibrational Energy (zpe) 19466.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19466.1 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 MP3=FULL/6-311G*
ABC
1.43354 0.13221 0.12295

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.314 0.591 0.033
C2 -0.314 -0.591 0.033
N3 -0.314 1.855 -0.108
N4 0.314 -1.855 -0.108
H5 1.402 0.635 0.028
H6 -1.402 -0.635 0.028
H7 -1.320 1.772 -0.068
H8 1.320 -1.772 -0.068
H9 -0.008 2.503 0.603
H10 0.008 -2.503 0.603

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33841.41882.44961.08882.10942.01922.56992.02143.1608
C21.33842.44961.41882.10941.08882.56992.01923.16082.0214
N31.41882.44963.76252.11042.72051.00993.97841.00984.4273
N42.44961.41883.76252.72052.11043.97841.00994.42731.0098
H51.08882.10942.11042.72053.07882.95192.41042.41043.4815
H62.10941.08882.72052.11043.07882.41042.95193.48152.4104
H72.01922.56991.00993.97842.95192.41044.41951.64454.5268
H82.56992.01923.97841.00992.41042.95194.41954.52681.6445
H92.02143.16081.00984.42732.41043.48151.64454.52685.0062
H103.16082.02144.42731.00983.48152.41044.52681.64455.0062

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.326 C1 C2 H6 120.350
C1 N3 H7 111.370 C1 N3 H9 111.571
C2 C1 N3 125.326 C2 C1 H5 120.350
C2 N4 H8 111.370 C2 N4 H10 111.571
N3 C1 H5 113.968 N4 C2 H6 113.968
H7 N3 H9 109.019 H8 N4 H10 109.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability