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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-188.751046
Energy at 298.15K 
HF Energy-188.099465
Nuclear repulsion energy117.428291
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 CCD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3692 3462 0.43      
2 A 3589 3365 0.85      
3 A 3235 3033 0.07      
4 A 1822 1709 0.01      
5 A 1697 1591 27.04      
6 A 1375 1289 0.69      
7 A 1320 1238 0.14      
8 A 1070 1003 1.91      
9 A 962 902 58.24      
10 A 876 822 130.55      
11 A 561 526 0.62      
12 A 313 294 0.07      
13 A 248 233 18.60      
14 B 3692 3461 0.97      
15 B 3588 3364 0.01      
16 B 3235 3033 47.22      
17 B 1706 1599 46.89      
18 B 1435 1346 8.96      
19 B 1212 1136 60.17      
20 B 1162 1089 0.15      
21 B 843 790 337.45      
22 B 776 727 85.31      
23 B 338 317 29.21      
24 B 245 230 98.47      

Unscaled Zero Point Vibrational Energy (zpe) 19495.3 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 18278.8 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 CCD/6-31G**
ABC
1.42875 0.13224 0.12298

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.590 0.028
C2 -0.316 -0.590 0.028
N3 -0.316 1.855 -0.108
N4 0.316 -1.855 -0.108
H5 1.400 0.634 0.026
H6 -1.400 -0.634 0.026
H7 -1.323 1.768 -0.054
H8 1.323 -1.768 -0.054
H9 -0.019 2.494 0.619
H10 0.019 -2.494 0.619

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33781.42122.44881.08492.10742.02022.56522.02233.1541
C21.33782.44881.42122.10741.08492.56522.02023.15412.0223
N31.42122.44883.76422.11042.71851.01203.97751.01244.4228
N42.44881.42123.76422.71852.11043.97751.01204.42281.0124
H51.08492.10742.11042.71853.07362.95062.40502.41353.4706
H62.10741.08492.71852.11043.07362.40502.95063.47062.4135
H72.02022.56521.01203.97752.95062.40504.41671.63684.5192
H82.56522.02023.97751.01202.40502.95064.41674.51921.6368
H92.02233.15411.01244.42282.41353.47061.63684.51924.9888
H103.15412.02234.42281.01243.47062.41354.51921.63684.9888

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.105 C1 C2 H6 120.528
C1 N3 H7 111.135 C1 N3 H9 111.291
C2 C1 N3 125.105 C2 C1 H5 120.528
C2 N4 H8 111.135 C2 N4 H10 111.291
N3 C1 H5 114.056 N4 C2 H6 114.056
H7 N3 H9 107.911 H8 N4 H10 107.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability