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All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-132.294422
Energy at 298.15K-132.296450
HF Energy-131.852926
Nuclear repulsion energy59.068120
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 MP2=FULL/6-31G**
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 3382 16.15      
2 A' 3566 3332 73.92      
3 A' 2236 2089 60.05      
4 A' 1683 1572 28.82      
5 A' 1079 1008 8.65      
6 A' 739 690 248.09      
7 A' 497 465 64.47      
8 A' 339 316 17.68      
9 A" 3726 3482 26.60      
10 A" 1232 1152 0.00      
11 A" 608 568 37.01      
12 A" 333 311 1.49      

Unscaled Zero Point Vibrational Energy (zpe) 9827.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 9183.2 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 MP2=FULL/6-31G**
ABC
10.04162 0.30707 0.30115

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 1.377 0.000
C2 0.000 0.160 0.000
N3 0.052 -1.205 0.000
H4 0.029 2.436 0.000
H5 -0.363 -1.609 0.827
H6 -0.363 -1.609 -0.827

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.21802.58171.05973.12663.1266
C21.21801.36592.27631.98651.9865
N32.58171.36593.64111.00991.0099
H41.05972.27633.64114.14764.1476
H53.12661.98651.00994.14761.6542
H63.12661.98651.00994.14761.6542

picture of Ethynamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 175.206 C2 C1 H4 175.953
C2 N3 H5 112.608 C2 N3 H6 112.608
H5 N3 H6 109.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability