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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-94.334448
Energy at 298.15K-94.337355
HF Energy-93.997673
Nuclear repulsion energy32.581798
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/aug-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' 3620 3620 27.29      
2 A' 3474 3474 0.21      
3 A' 2934 2934 111.84      
4 A' 1708 1708 25.55      
5 A' 1428 1428 23.92      
6 A' 1401 1401 15.33      
7 A' 1075 1075 17.46      
8 A" 1143 1143 11.59      
9 A" 787 787 155.13      

Unscaled Zero Point Vibrational Energy (zpe) 8784.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8784.2 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 CCSD=FULL/aug-cc-pVDZ
ABC
6.69621 1.11249 0.95400

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.796 0.000
N2 0.064 -0.530 0.000
H3 -1.017 1.093 0.000
H4 -0.763 -1.128 0.000
H5 0.949 -1.027 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32621.12072.09402.0265
N21.32621.95041.02051.0149
H31.12071.95042.23552.8914
H42.09401.02052.23551.7153
H52.02651.01492.89141.7153

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.830 C1 N2 H5 119.310
N2 C1 H3 105.396 H4 N2 H5 114.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability