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All results from a given calculation for H2CNCN (cyanamide, methylene)

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-186.381520
Energy at 298.15K 
HF Energy-185.758048
Nuclear repulsion energy90.844589
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 MP4/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' 3226 3119        
2 A' 3096 2993        
3 A' 2133 2062        
4 A' 1644 1590        
5 A' 1475 1426        
6 A' 1215 1175        
7 A' 917 886        
8 A' 601 581        
9 A' 240 233        
10 A" 1059 1024        
11 A" 765 739        
12 A" 346 334        

Unscaled Zero Point Vibrational Energy (zpe) 8357.7 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 8081.1 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 MP4/cc-pVDZ
ABC
1.98540 0.17761 0.16303

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.091 -1.556 0.000
N2 -0.657 -0.496 0.000
C3 0.000 0.708 0.000
N4 0.466 1.804 0.000
H5 -0.414 -2.533 0.000
H6 1.196 -1.533 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29762.26653.38081.09961.1053
N21.29761.37172.55922.05152.1234
C32.26651.37171.19053.26772.5406
N43.38082.55921.19054.42513.4155
H51.09962.05153.26774.42511.8954
H61.10532.12342.54063.41551.8954

picture of cyanamide, methylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 116.203 N2 C1 H5 117.464
N2 C1 H6 123.988 N2 C3 N4 174.470
H5 C1 H6 118.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability