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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CISD/Def2TZVPP
 hartrees
Energy at 0K-188.837427
Energy at 298.15K 
HF Energy-188.172873
Nuclear repulsion energy118.498022
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 CISD/Def2TZVPP
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 3769 3769 3.53      
2 A 3676 3676 2.15      
3 A 3271 3271 0.02      
4 A 1857 1857 0.38      
5 A 1716 1716 22.40      
6 A 1401 1401 0.57      
7 A 1338 1338 0.01      
8 A 1081 1081 0.02      
9 A 1004 1004 69.72      
10 A 846 846 134.40      
11 A 574 574 1.58      
12 A 328 328 3.32      
13 A 250 250 14.86      
14 B 3768 3768 12.03      
15 B 3674 3674 8.50      
16 B 3272 3272 39.91      
17 B 1724 1724 52.42      
18 B 1456 1456 9.42      
19 B 1219 1219 113.04      
20 B 1177 1177 0.47      
21 B 891 891 89.33      
22 B 782 782 291.99      
23 B 344 344 26.31      
24 B 246 246 108.94      

Unscaled Zero Point Vibrational Energy (zpe) 19831.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19831.1 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 CISD/Def2TZVPP
ABC
1.47154 0.13434 0.12490

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.311 0.583 0.023
C2 -0.311 -0.583 0.023
N3 -0.311 1.840 -0.100
N4 0.311 -1.840 -0.100
H5 1.387 0.621 0.024
H6 -1.387 -0.621 0.024
H7 -1.309 1.776 -0.055
H8 1.309 -1.776 -0.055
H9 0.005 2.489 0.593
H10 -0.005 -2.489 0.593

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.32191.40802.42621.07682.08232.01342.56252.01253.1402
C21.32192.42621.40802.08231.07682.56252.01343.14022.0125
N31.40802.42623.73222.09432.68911.00063.96261.00064.3945
N42.42621.40803.73222.68912.09433.96261.00064.39451.0006
H51.07682.08232.09432.68913.04032.93412.39992.39223.4546
H62.08231.07682.68912.09433.04032.39992.93413.45462.3922
H72.01342.56251.00063.96262.93412.39994.41241.62894.5065
H82.56252.01343.96261.00062.39992.93414.41244.50651.6289
H92.01253.14021.00064.39452.39223.45461.62894.50654.9775
H103.14022.01254.39451.00063.45462.39224.50651.62894.9775

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.401 C1 C2 H6 120.129
C1 N3 H7 112.320 C1 N3 H9 112.245
C2 C1 N3 125.401 C2 C1 H5 120.129
C2 N4 H8 112.320 C2 N4 H10 112.245
N3 C1 H5 114.220 N4 C2 H6 114.220
H7 N3 H9 108.969 H8 N4 H10 108.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability