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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD=FULL/cc-pVQZ

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=FULL/cc-pVQZ
 hartrees
Energy at 0K-94.485981
Energy at 298.15K-94.488902
HF Energy-94.025788
Nuclear repulsion energy33.053340
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=FULL/cc-pVQZ
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' 3651 3651 30.62      
2 A' 3518 3518 0.02      
3 A' 2972 2972 96.28      
4 A' 1718 1718 26.61      
5 A' 1463 1463 17.87      
6 A' 1423 1423 16.09      
7 A' 1089 1089 19.01      
8 A" 1171 1171 12.14      
9 A" 811 811 154.13      

Unscaled Zero Point Vibrational Energy (zpe) 8907.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8907.4 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=FULL/cc-pVQZ
ABC
6.90608 1.14525 0.98234

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.783 0.000
N2 0.063 -0.522 0.000
H3 -0.996 1.087 0.000
H4 -0.757 -1.112 0.000
H5 0.937 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30561.10092.06422.0003
N21.30561.92591.00911.0040
H31.10091.92592.21112.8558
H42.06421.00912.21111.6963
H52.00031.00402.85581.6963

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.716 C1 N2 H5 119.443
N2 C1 H3 106.004 H4 N2 H5 114.841
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability