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All results from a given calculation for H2CNCH (methyleneaminomethylene)

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-132.314189
Energy at 298.15K-132.316668
HF Energy-131.835640
Nuclear repulsion energy60.440498
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
(Å4/u)
Dep P Dep U
1 A' 3173 3173 1.61      
2 A' 3088 3088 14.25      
3 A' 1950 1950 241.58      
4 A' 1510 1510 1.10      
5 A' 1213 1213 13.74      
6 A' 930 930 397.40      
7 A' 755 755 72.30      
8 A' 463 463 32.71      
9 A" 3291 3291 1.76      
10 A" 1149 1149 10.52      
11 A" 956 956 9.81      
12 A" 317 317 4.87      

Unscaled Zero Point Vibrational Energy (zpe) 9396.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9396.9 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
6.29488 0.34561 0.33885

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 0.181 -1.175 0.000
N2 0.000 0.099 0.000
C3 -0.346 1.290 0.000
H4 0.256 -1.704 0.952
H5 0.256 -1.704 -0.952
H6 0.481 2.023 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28732.52071.09111.09113.2126
N21.28731.23972.05482.05481.9832
C32.52071.23973.19833.19831.1060
H41.09112.05483.19831.90343.8531
H51.09112.05483.19831.90343.8531
H63.21261.98321.10603.85313.8531

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.845 N2 C1 H4 119.287
N2 C1 H5 119.287 N2 C3 H6 115.327
H4 C1 H5 121.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability