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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-188.773545
Energy at 298.15K 
HF Energy-188.123314
Nuclear repulsion energy117.129618
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 QCISD/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 3624 3469 0.22      
2 A 3532 3381 0.30      
3 A 3151 3017 0.01      
4 A 1787 1711 1.64      
5 A 1722 1648 33.31      
6 A 1355 1297 0.80      
7 A 1312 1256 0.00      
8 A 1065 1019 5.33      
9 A 931 891 119.06      
10 A 900 861 92.62      
11 A 556 532 0.68      
12 A 313 300 0.94      
13 A 244 234 18.84      
14 B 3623 3469 0.33      
15 B 3530 3380 0.56      
16 B 3152 3018 49.51      
17 B 1736 1662 58.62      
18 B 1425 1364 5.27      
19 B 1196 1145 59.23      
20 B 1162 1113 0.01      
21 B 863 826 440.54      
22 B 771 738 31.40      
23 B 336 322 26.36      
24 B 235 225 108.11      

Unscaled Zero Point Vibrational Energy (zpe) 19260.2 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 18439.7 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 QCISD/6-311G*
ABC
1.42403 0.13145 0.12227

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.315 0.593 0.033
C2 -0.315 -0.593 0.033
N3 -0.315 1.860 -0.110
N4 0.315 -1.860 -0.110
H5 1.406 0.639 0.030
H6 -1.406 -0.639 0.030
H7 -1.324 1.775 -0.067
H8 1.324 -1.775 -0.067
H9 -0.013 2.506 0.610
H10 0.013 -2.506 0.610

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34221.42312.45721.09162.11592.02332.57522.02513.1660
C21.34222.45721.42312.11591.09162.57522.02333.16602.0251
N31.42312.45723.77382.11502.73041.01343.98771.01324.4375
N42.45721.42313.77382.73042.11503.98771.01344.43751.0132
H51.09162.11592.11502.73043.08802.95812.41672.41593.4876
H62.11591.09162.73042.11503.08802.41672.95813.48762.4159
H72.02332.57521.01343.98772.95812.41674.42811.64644.5354
H82.57522.02333.98771.01342.41672.95814.42814.53541.6464
H92.02513.16601.01324.43752.41593.48761.64644.53545.0118
H103.16602.02514.43751.01323.48762.41594.53541.64645.0118

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.365 C1 C2 H6 120.422
C1 N3 H7 111.168 C1 N3 H9 111.340
C2 C1 N3 125.365 C2 C1 H5 120.422
C2 N4 H8 111.168 C2 N4 H10 111.340
N3 C1 H5 113.855 N4 C2 H6 113.855
H7 N3 H9 108.668 H8 N4 H10 108.668
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability