return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-186.415067
Energy at 298.15K 
HF Energy-185.767335
Nuclear repulsion energy90.737106
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 MP4/6-31G*
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' 3235 3160        
2 A' 3111 3039        
3 A' 2153 2104        
4 A' 1663 1625        
5 A' 1506 1471        
6 A' 1239 1210        
7 A' 925 903        
8 A' 602 588        
9 A' 236 231        
10 A" 1069 1044        
11 A" 767 749        
12 A" 337 329        

Unscaled Zero Point Vibrational Energy (zpe) 8421.1 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 8226.6 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/aug-cc-pVDZ
ABC
2.02413 0.17634 0.16221

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.098 -1.564 0.000
N2 -0.647 -0.499 0.000
C3 0.000 0.710 0.000
N4 0.450 1.813 0.000
H5 -0.412 -2.536 0.000
H6 1.201 -1.537 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.30002.27613.39601.09741.1031
N21.30001.37082.55932.05062.1197
C32.27611.37081.19193.27172.5480
N43.39602.55931.19194.43403.4342
H51.09742.05063.27174.43401.8968
H61.10312.11972.54803.43421.8968

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 116.879 N2 C1 H5 117.346
N2 C1 H6 123.578 N2 C3 N4 174.014
H5 C1 H6 119.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability