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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-185.930888
Energy at 298.15K 
HF Energy-185.706324
Nuclear repulsion energy114.404284
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/STO-3G
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 3800 3378 1.03      
2 A 3605 3204 12.23      
3 A 3512 3122 0.02      
4 A 1904 1692 6.07      
5 A 1846 1641 7.04      
6 A 1454 1292 2.33      
7 A 1405 1249 0.22      
8 A 1162 1033 13.94      
9 A 1071 952 30.05      
10 A 1000 889 13.98      
11 A 553 492 0.02      
12 A 304 270 1.50      
13 A 274 243 7.43      
14 B 3800 3378 14.42      
15 B 3603 3203 1.90      
16 B 3503 3114 16.18      
17 B 1882 1673 7.87      
18 B 1530 1360 13.54      
19 B 1300 1155 4.54      
20 B 1234 1096 11.67      
21 B 993 882 270.09      
22 B 812 722 11.90      
23 B 345 306 57.74      
24 B 276 246 38.89      

Unscaled Zero Point Vibrational Energy (zpe) 20581.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 18294.9 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/STO-3G
ABC
1.33851 0.12622 0.11744

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.328 0.593 0.010
C2 -0.328 -0.593 0.010
N3 -0.328 1.908 -0.124
N4 0.328 -1.908 -0.124
H5 1.429 0.631 0.000
H6 -1.429 -0.631 0.000
H7 -1.339 1.762 0.147
H8 1.339 -1.762 0.147
H9 0.050 2.512 0.658
H10 -0.050 -2.512 0.658

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.35551.47572.50521.10172.14102.03982.56632.04413.1945
C21.35552.50521.47572.14101.10172.56632.03983.19452.0441
N31.47572.50523.87272.17582.77031.05664.03981.05734.4977
N42.50521.47573.87272.77032.17584.03981.05664.49771.0573
H51.10172.14102.17582.77033.12372.99322.39862.42343.5350
H62.14101.10172.77032.17583.12372.39862.99323.53502.4234
H72.03982.56631.05664.03982.99322.39864.42511.65894.4930
H82.56632.03984.03981.05662.39862.99324.42514.49301.6589
H92.04413.19451.05734.49772.42343.53501.65894.49305.0253
H103.19452.04414.49771.05733.53502.42344.49301.65895.0253

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.412 C1 C2 H6 120.875
C1 N3 H7 106.143 C1 N3 H9 106.436
C2 C1 N3 124.412 C2 C1 H5 120.875
C2 N4 H8 106.143 C2 N4 H10 106.436
N3 C1 H5 114.388 N4 C2 H6 114.388
H7 N3 H9 103.396 H8 N4 H10 103.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability