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All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-132.322773
Energy at 298.15K-132.324788
HF Energy-131.857819
Nuclear repulsion energy58.425442
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 MP4/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' 3510 3394        
2 A' 3484 3368        
3 A' 2168 2096        
4 A' 1633 1579        
5 A' 1045 1010        
6 A' 801 775        
7 A' 486 470        
8 A' 320 309        
9 A" 3602 3483        
10 A" 1228 1187        
11 A" 618 597        
12 A" 319 308        

Unscaled Zero Point Vibrational Energy (zpe) 9606.0 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 9288.0 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 MP4/cc-pVDZ
ABC
9.57014 0.30065 0.29543

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.019 1.390 0.000
C2 0.000 0.158 0.000
N3 0.120 -1.218 0.000
H4 -0.057 2.466 0.000
H5 -0.335 -1.615 0.826
H6 -0.335 -1.615 -0.826

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.23232.61221.07633.13273.1327
C21.23231.38162.30851.98451.9845
N32.61221.38163.68841.02311.0231
H41.07632.30853.68844.17294.1729
H53.13271.98451.02314.17291.6529
H63.13271.98451.02314.17291.6529

picture of Ethynamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 175.901 C2 C1 H4 178.865
C2 N3 H5 110.346 C2 N3 H6 110.346
H5 N3 H6 107.757
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability