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

using model chemistry: MP4=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-186.390196
Energy at 298.15K 
HF Energy-185.758391
Nuclear repulsion energy90.907237
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/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' 3232 3119        
2 A' 3101 2993        
3 A' 2137 2063        
4 A' 1648 1590        
5 A' 1478 1426        
6 A' 1216 1174        
7 A' 919 887        
8 A' 601 580        
9 A' 241 232        
10 A" 1061 1024        
11 A" 766 739        
12 A" 347 335        

Unscaled Zero Point Vibrational Energy (zpe) 8373.2 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 8081.0 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/cc-pVDZ
ABC
1.99204 0.17777 0.16321

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.090 -1.556 0.000
N2 -0.655 -0.495 0.000
C3 0.000 0.708 0.000
N4 0.467 1.803 0.000
H5 -0.415 -2.531 0.000
H6 1.195 -1.534 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29672.26583.37951.09871.1044
N21.29671.37012.55702.05022.1217
C32.26581.37011.18983.26582.5405
N43.37952.55701.18984.42263.4152
H51.09872.05023.26584.42261.8937
H61.10442.12172.54053.41521.8937

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 116.315 N2 C1 H5 117.484
N2 C1 H6 123.978 N2 C3 N4 174.514
H5 C1 H6 118.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability