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

using model chemistry: MP4=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP4=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-186.651764
Energy at 298.15K 
HF Energy-185.810162
Nuclear repulsion energy91.926138
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=FULL/6-311+G(3df,2p)
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' 3222 3222        
2 A' 3094 3094        
3 A' 2148 2148        
4 A' 1651 1651        
5 A' 1491 1491        
6 A' 1225 1225        
7 A' 932 932        
8 A' 614 614        
9 A' 246 246        
10 A" 1074 1074        
11 A" 770 770        
12 A" 359 359        

Unscaled Zero Point Vibrational Energy (zpe) 8412.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8412.7 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=FULL/6-311+G(3df,2p)
ABC
2.11576 0.18015 0.16602

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.088 -1.551 0.000
N2 -0.631 -0.488 0.000
C3 0.000 0.705 0.000
N4 0.448 1.791 0.000
H5 -0.425 -2.506 0.000
H6 1.178 -1.537 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28352.25813.36091.08421.0895
N21.28351.35042.52172.02792.0910
C32.25811.35041.17413.23922.5326
N43.36092.52171.17414.38423.4063
H51.08422.02793.23924.38421.8733
H61.08952.09102.53263.40631.8733

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 118.012 N2 C1 H5 117.610
N2 C1 H6 123.359 N2 C3 N4 174.563
H5 C1 H6 119.031
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability