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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: B2PLYP=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-189.174112
Energy at 298.15K 
HF Energy-188.938132
Nuclear repulsion energy117.477061
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 B2PLYP=FULL/6-311G**
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 3619 3619 0.89      
2 A 3525 3525 0.94      
3 A 3160 3160 0.01      
4 A 1755 1755 0.04      
5 A 1653 1653 24.69      
6 A 1341 1341 0.70      
7 A 1293 1293 0.00      
8 A 1045 1045 0.80      
9 A 935 935 82.19      
10 A 834 834 130.45      
11 A 555 555 1.05      
12 A 327 327 0.99      
13 A 252 252 17.18      
14 B 3619 3619 1.80      
15 B 3523 3523 0.48      
16 B 3163 3163 51.26      
17 B 1661 1661 50.65      
18 B 1402 1402 7.57      
19 B 1184 1184 91.34      
20 B 1139 1139 0.79      
21 B 808 808 220.01      
22 B 763 763 216.86      
23 B 346 346 36.47      
24 B 251 251 97.26      

Unscaled Zero Point Vibrational Energy (zpe) 19075.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19075.7 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 B2PLYP=FULL/6-311G**
ABC
1.43786 0.13224 0.12298

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.313 0.592 0.037
C2 -0.313 -0.592 0.037
N3 -0.313 1.853 -0.112
N4 0.313 -1.853 -0.112
H5 1.399 0.634 0.038
H6 -1.399 -0.634 0.038
H7 -1.322 1.780 -0.060
H8 1.322 -1.780 -0.060
H9 0.001 2.517 0.585
H10 -0.001 -2.517 0.585

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33911.41592.44891.08702.10632.02392.57932.02623.1725
C21.33912.44891.41592.10631.08702.57932.02393.17252.0262
N31.41592.44893.75792.10732.71781.01283.98421.01284.4362
N42.44891.41593.75792.71782.10733.98421.01284.43621.0128
H51.08702.10632.10732.71783.07292.95462.41752.40873.4917
H62.10631.08702.71782.10733.07292.41752.95463.49172.4087
H72.02392.57931.01283.98422.95462.41754.43471.64604.5420
H82.57932.02393.98421.01282.41752.95464.43474.54201.6460
H92.02623.17251.01284.43622.40873.49171.64604.54205.0347
H103.17252.02624.43621.01283.49172.40874.54201.64605.0347

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.448 C1 C2 H6 120.137
C1 N3 H7 111.819 C1 N3 H9 112.021
C2 C1 N3 125.448 C2 C1 H5 120.137
C2 N4 H8 111.819 C2 N4 H10 112.021
N3 C1 H5 114.048 N4 C2 H6 114.048
H7 N3 H9 108.713 H8 N4 H10 108.713
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability