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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-94.367322
Energy at 298.15K-94.370239
HF Energy-93.990645
Nuclear repulsion energy32.898620
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/6-31G(2df,p)
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' 3669 3454 22.34      
2 A' 3531 3325 0.09      
3 A' 2986 2812 99.96      
4 A' 1721 1621 19.37      
5 A' 1458 1373 18.13      
6 A' 1434 1351 13.72      
7 A' 1086 1022 19.16      
8 A" 1176 1107 10.19      
9 A" 804 757 160.90      

Unscaled Zero Point Vibrational Energy (zpe) 8932.2 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 8410.5 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=FULL/6-31G(2df,p)
ABC
6.85152 1.13394 0.97292

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.789 0.000
N2 0.063 -0.524 0.000
H3 -1.006 1.079 0.000
H4 -0.751 -1.127 0.000
H5 0.940 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31251.10742.08112.0094
N21.31251.92631.01271.0076
H31.10741.92632.22022.8615
H42.08111.01272.22021.6947
H52.00941.00762.86151.6947

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.537 C1 N2 H5 119.432
N2 C1 H3 105.186 H4 N2 H5 114.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability