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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

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

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/6-31G
 hartrees
Energy at 0K-188.409058
Energy at 298.15K 
HF Energy-188.006679
Nuclear repulsion energy116.279019
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/6-31G
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 3696 3511 2.88      
2 A 3568 3390 0.48      
3 A 3175 3016 0.25      
4 A 1749 1662 5.48      
5 A 1725 1639 12.76      
6 A 1375 1306 1.47      
7 A 1298 1233 0.69      
8 A 1042 990 2.18      
9 A 932 886 63.96      
10 A 642 610 386.29      
11 A 557 529 15.56      
12 A 327 310 0.10      
13 A 241 229 38.71      
14 B 3696 3511 4.53      
15 B 3567 3389 7.63      
16 B 3175 3017 58.16      
17 B 1742 1655 74.42      
18 B 1421 1351 3.39      
19 B 1199 1139 99.03      
20 B 1149 1091 4.91      
21 B 764 726 32.65      
22 B 577 549 418.70      
23 B 328 312 11.55      
24 B 187 178 150.28      

Unscaled Zero Point Vibrational Energy (zpe) 19065.1 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 18113.8 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/6-31G
ABC
1.41897 0.12937 0.12022

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.321 0.598 0.051
C2 -0.321 -0.598 0.051
N3 -0.321 1.865 -0.093
N4 0.321 -1.865 -0.093
H5 1.412 0.645 0.059
H6 -1.412 -0.645 0.059
H7 -1.324 1.843 -0.239
H8 1.324 -1.843 -0.239
H9 -0.018 2.604 0.529
H10 0.018 -2.604 0.529

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.35781.42712.46691.09232.13322.08332.65482.09013.2523
C21.35782.46691.42712.13321.09232.65482.08333.25232.0901
N31.42712.46693.78392.12492.74081.01424.05851.01304.5247
N42.46691.42713.78392.74082.12494.05851.01424.52471.0130
H51.09232.13322.12492.74083.10543.00222.50702.47083.5671
H62.13321.09232.74082.12493.10542.50703.00223.56712.4708
H72.08332.65481.01424.05853.00222.50704.53831.69644.7082
H82.65482.08334.05851.01422.50703.00224.53834.70821.6964
H92.09013.25231.01304.52472.47083.56711.69644.70825.2089
H103.25232.09014.52471.01303.56712.47084.70821.69645.2089

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.685 C1 C2 H6 120.681
C1 N3 H7 116.133 C1 N3 H9 116.850
C2 C1 N3 124.685 C2 C1 H5 120.681
C2 N4 H8 116.133 C2 N4 H10 116.850
N3 C1 H5 114.347 N4 C2 H6 114.347
H7 N3 H9 113.610 H8 N4 H10 113.610
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability