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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-186.442356
Energy at 298.15K 
HF Energy-185.787388
Nuclear repulsion energy91.411648
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 MP4/6-311G**
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' 3212 3114        
2 A' 3084 2991        
3 A' 2136 2071        
4 A' 1640 1590        
5 A' 1489 1444        
6 A' 1223 1186        
7 A' 919 891        
8 A' 608 589        
9 A' 242 235        
10 A" 1065 1033        
11 A" 767 744        
12 A" 351 340        

Unscaled Zero Point Vibrational Energy (zpe) 8368.3 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 8114.7 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 MP4/6-311G**
ABC
2.02356 0.17944 0.16483

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.089 -1.551 0.000
N2 -0.650 -0.491 0.000
C3 0.000 0.707 0.000
N4 0.464 1.792 0.000
H5 -0.418 -2.516 0.000
H6 1.184 -1.532 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29152.25963.36431.08991.0956
N21.29151.36302.54092.03792.1084
C32.25961.36301.18053.24992.5326
N43.36432.54091.18054.39773.4011
H51.08992.03793.24994.39771.8802
H61.09562.10842.53263.40111.8802

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 116.666 N2 C1 H5 117.432
N2 C1 H6 123.866 N2 C3 N4 174.700
H5 C1 H6 118.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability