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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2/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 MP2/Def2TZVPP
 hartrees
Energy at 0K-188.925810
Energy at 298.15K 
HF Energy-188.171418
Nuclear repulsion energy117.736670
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/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 3651 3474 3.88      
2 A 3545 3373 1.48      
3 A 3195 3040 0.09      
4 A 1748 1664 0.19      
5 A 1641 1562 20.94      
6 A 1338 1274 0.54      
7 A 1290 1227 0.01      
8 A 1044 993 0.73      
9 A 939 894 71.26      
10 A 815 776 119.47      
11 A 553 526 1.36      
12 A 324 308 2.08      
13 A 245 234 16.42      
14 B 3651 3474 11.56      
15 B 3544 3372 6.31      
16 B 3197 3042 36.50      
17 B 1649 1569 45.41      
18 B 1394 1327 10.06      
19 B 1191 1133 94.32      
20 B 1130 1076 0.80      
21 B 809 770 152.56      
22 B 750 713 230.02      
23 B 341 325 37.58      
24 B 249 237 91.78      

Unscaled Zero Point Vibrational Energy (zpe) 19116.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 18189.7 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/Def2TZVPP
ABC
1.43556 0.13307 0.12368

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.315 0.591 0.036
C2 -0.315 -0.591 0.036
N3 -0.315 1.847 -0.112
N4 0.315 -1.847 -0.112
H5 1.398 0.628 0.037
H6 -1.398 -0.628 0.037
H7 -1.321 1.769 -0.057
H8 1.321 -1.769 -0.057
H9 -0.006 2.509 0.585
H10 0.006 -2.509 0.585

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33871.41322.44181.08372.10222.01862.56662.02143.1632
C21.33872.44181.41322.10221.08372.56662.01863.16322.0214
N31.41322.44183.74702.10812.70511.01063.96911.01024.4231
N42.44181.41323.74702.70512.10813.96911.01064.42311.0102
H51.08372.10222.10812.70513.06522.95072.39962.41093.4755
H62.10221.08372.70512.10813.06522.39962.95073.47552.4109
H72.01862.56661.01063.96912.95072.39964.41571.64044.5249
H82.56662.01863.96911.01062.39962.95074.41574.52491.6404
H92.02143.16321.01024.42312.41093.47551.64044.52495.0184
H103.16322.02144.42311.01023.47552.41094.52491.64045.0184

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.050 C1 C2 H6 120.046
C1 N3 H7 111.701 C1 N3 H9 111.974
C2 C1 N3 125.050 C2 C1 H5 120.046
C2 N4 H8 111.701 C2 N4 H10 111.974
N3 C1 H5 114.543 N4 C2 H6 114.543
H7 N3 H9 108.538 H8 N4 H10 108.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability