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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CCSD(T)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-188.793312
Energy at 298.15K 
HF Energy-188.107359
Nuclear repulsion energy116.942714
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 CCSD(T)/6-31+G**
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 3660 3512        
2 A 3553 3410        
3 A 3205 3075        
4 A 1761 1690        
5 A 1678 1610        
6 A 1348 1293        
7 A 1294 1242        
8 A 1045 1003        
9 A 914 877        
10 A 845 811        
11 A 548 526        
12 A 300 288        
13 A 238 229        
14 B 3659 3512        
15 B 3552 3408        
16 B 3206 3077        
17 B 1688 1620        
18 B 1409 1352        
19 B 1182 1134        
20 B 1140 1094        
21 B 809 777        
22 B 738 708        
23 B 327 314        
24 B 234 225        

Unscaled Zero Point Vibrational Energy (zpe) 19166.4 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 18392.1 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 CCSD(T)/6-31+G**
ABC
1.41312 0.13126 0.12199

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.319 0.594 0.039
C2 -0.319 -0.594 0.039
N3 -0.319 1.859 -0.112
N4 0.319 -1.859 -0.112
H5 1.405 0.641 0.035
H6 -1.405 -0.641 0.035
H7 -1.330 1.782 -0.074
H8 1.330 -1.782 -0.074
H9 -0.015 2.525 0.590
H10 0.015 -2.525 0.590

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34791.42542.45761.08692.12052.03562.58402.03633.1817
C21.34792.45761.42542.12051.08692.58402.03563.18172.0363
N31.42542.45763.77302.11622.72981.01463.99731.01454.4528
N42.45761.42543.77302.72982.11623.99731.01464.45281.0145
H51.08692.12052.11622.72983.08852.96542.42632.42383.5019
H62.12051.08692.72982.11623.08852.42632.96543.50192.4238
H72.03562.58401.01463.99732.96542.42634.44681.65004.5605
H82.58402.03563.99731.01462.42632.96544.44684.56051.6500
H92.03633.18171.01454.45282.42383.50191.65004.56055.0501
H103.18172.03634.45281.01453.50192.42384.56051.65005.0501

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.761 C1 C2 H6 120.751
C1 N3 H7 111.974 C1 N3 H9 112.042
C2 C1 N3 124.761 C2 C1 H5 120.751
C2 N4 H8 111.974 C2 N4 H10 112.042
N3 C1 H5 114.099 N4 C2 H6 114.099
H7 N3 H9 108.809 H8 N4 H10 108.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability