return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CISD/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-188.702590
Energy at 298.15K 
HF Energy-188.124270
Nuclear repulsion energy117.452570
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/daug-cc-pVDZ
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 3729 3729 3.02      
2 A 3632 3632 0.51      
3 A 3259 3259 0.05      
4 A 1840 1840 0.26      
5 A 1692 1692 20.92      
6 A 1381 1381 0.45      
7 A 1323 1323 0.03      
8 A 1073 1073 0.00      
9 A 987 987 67.26      
10 A 841 841 116.25      
11 A 566 566 1.54      
12 A 316 316 2.92      
13 A 250 250 14.41      
14 B 3728 3728 9.98      
15 B 3630 3630 5.98      
16 B 3261 3261 41.36      
17 B 1701 1701 53.22      
18 B 1437 1437 9.32      
19 B 1208 1208 113.96      
20 B 1163 1163 0.52      
21 B 873 873 97.61      
22 B 781 781 240.82      
23 B 339 339 23.61      
24 B 242 242 105.40      

Unscaled Zero Point Vibrational Energy (zpe) 19626.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19626.6 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/daug-cc-pVDZ
ABC
1.43539 0.13220 0.12290

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.315 0.589 0.025
C2 -0.315 -0.589 0.025
N3 -0.315 1.855 -0.103
N4 0.315 -1.855 -0.103
H5 1.403 0.631 0.027
H6 -1.403 -0.631 0.027
H7 -1.322 1.783 -0.061
H8 1.322 -1.783 -0.061
H9 -0.009 2.502 0.609
H10 0.009 -2.502 0.609

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33691.41942.44761.08862.10762.02722.57822.02613.1612
C21.33692.44761.41942.10761.08862.57822.02723.16122.0261
N31.41942.44763.76272.11322.71681.00993.98891.00994.4267
N42.44761.41943.76272.71682.11323.98891.00994.42671.0099
H51.08862.10762.11322.71683.07692.95912.41692.41533.4784
H62.10761.08862.71682.11323.07692.41692.95913.47842.4153
H72.02722.57821.00993.98892.95912.41694.43811.63964.5365
H82.57822.02723.98891.00992.41692.95914.43814.53651.6396
H92.02613.16121.00994.42672.41533.47841.63964.53655.0045
H103.16122.02614.42671.00993.47842.41534.53651.63965.0045

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.227 C1 C2 H6 120.329
C1 N3 H7 112.025 C1 N3 H9 111.924
C2 C1 N3 125.227 C2 C1 H5 120.329
C2 N4 H8 112.025 C2 N4 H10 111.924
N3 C1 H5 114.183 N4 C2 H6 114.183
H7 N3 H9 108.536 H8 N4 H10 108.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability