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

using model chemistry: MP4=FULL/daug-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/daug-cc-pVDZ
 hartrees
Energy at 0K-186.428555
Energy at 298.15K 
HF Energy-185.768468
Nuclear repulsion energy90.822336
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/daug-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' 3219 3219        
2 A' 3082 3082        
3 A' 2111 2111        
4 A' 1631 1631        
5 A' 1474 1474        
6 A' 1210 1210        
7 A' 910 910        
8 A' 604 604        
9 A' 241 241        
10 A" 1066 1066        
11 A" 757 757        
12 A" 342 342        

Unscaled Zero Point Vibrational Energy (zpe) 8323.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8323.4 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/daug-cc-pVDZ
ABC
2.03348 0.17655 0.16244

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.098 -1.564 0.000
N2 -0.645 -0.498 0.000
C3 0.000 0.709 0.000
N4 0.449 1.812 0.000
H5 -0.412 -2.534 0.000
H6 1.199 -1.538 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29882.27523.39431.09551.1015
N21.29881.36912.55652.04862.1170
C32.27521.36911.19093.26892.5474
N43.39432.55651.19094.43033.4335
H51.09552.04863.26894.43031.8935
H61.10152.11702.54743.43351.8935

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 117.009 N2 C1 H5 117.395
N2 C1 H6 123.557 N2 C3 N4 174.041
H5 C1 H6 119.048
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability