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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: CCSD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-132.455616
Energy at 298.15K-132.458201
HF Energy-131.924481
Nuclear repulsion energy59.582897
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/cc-pVTZ
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' 3523 3315 20.07      
2 A' 3203 3015 7.42      
3 A' 2123 1998 342.90      
4 A' 1466 1380 2.72      
5 A' 1160 1092 24.10      
6 A' 1069 1006 195.00      
7 A' 744 700 86.08      
8 A' 477 449 20.13      
9 A" 3298 3104 0.52      
10 A" 1019 959 0.14      
11 A" 926 872 49.32      
12 A" 416 392 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 9711.5 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 9140.5 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/cc-pVTZ
ABC
6.70086 0.32319 0.31712

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.024 -1.252 0.000
C2 0.000 0.059 0.000
N3 -0.138 1.278 0.000
H4 0.042 -1.790 0.934
H5 0.042 -1.790 -0.934
H6 0.738 1.793 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.31142.53531.07781.07783.1279
C21.31141.22682.07192.07191.8846
N32.53531.22683.21213.21211.0162
H41.07782.07193.21211.86753.7677
H51.07782.07193.21211.86753.7677
H63.12791.88461.01623.76773.7677

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 174.587 C2 C1 H4 119.954
C2 C1 H5 119.954 C2 N3 H6 114.002
H4 C1 H5 120.083
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability