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All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: CCSD(T)/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-311G**
 hartrees
Energy at 0K-132.370753
Energy at 298.15K-132.372837
HF Energy-131.884282
Nuclear repulsion energy58.956655
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)/6-311G**
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' 3543 3418        
2 A' 3486 3363        
3 A' 2200 2123        
4 A' 1643 1585        
5 A' 1051 1014        
6 A' 762 736        
7 A' 504 486        
8 A' 356 344        
9 A" 3632 3504        
10 A" 1223 1180        
11 A" 652 629        
12 A" 326 314        

Unscaled Zero Point Vibrational Energy (zpe) 9689.0 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 9347.0 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)/6-311G**
ABC
9.86627 0.30615 0.30033

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.002 1.377 0.000
C2 0.000 0.162 0.000
N3 0.098 -1.207 0.000
H4 -0.034 2.442 0.000
H5 -0.320 -1.614 0.830
H6 -0.320 -1.614 -0.830

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.21572.58641.06563.12043.1204
C21.21571.37232.28111.98571.9857
N32.58641.37233.65201.01411.0141
H41.06562.28113.65204.15014.1501
H53.12041.98571.01414.15011.6597
H63.12041.98571.01414.15011.6597

picture of Ethynamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 176.001 C2 C1 H4 178.357
C2 N3 H5 111.751 C2 N3 H6 111.751
H5 N3 H6 109.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability