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

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-186.505793
Energy at 298.15K 
HF Energy-185.811368
Nuclear repulsion energy92.008168
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 MP2/cc-pVTZ
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' 3254 3090 3.09 74.95 0.58 0.74
2 A' 3125 2967 12.48 95.59 0.11 0.20
3 A' 2177 2067 8.49 129.82 0.26 0.41
4 A' 1672 1587 11.25 24.34 0.19 0.32
5 A' 1507 1431 13.53 23.85 0.39 0.56
6 A' 1236 1173 9.08 2.46 0.75 0.86
7 A' 942 895 6.33 1.26 0.02 0.04
8 A' 617 586 2.90 1.73 0.20 0.33
9 A' 247 235 5.75 6.72 0.52 0.68
10 A" 1099 1043 19.63 0.11 0.75 0.86
11 A" 781 741 0.59 3.07 0.75 0.86
12 A" 361 343 8.09 0.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8508.3 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 8078.6 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 MP2/cc-pVTZ
ABC
2.09019 0.18105 0.16662

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.088 -1.545 0.000
N2 -0.637 -0.489 0.000
C3 0.000 0.702 0.000
N4 0.454 1.786 0.000
H5 -0.420 -2.501 0.000
H6 1.175 -1.525 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28182.24923.35161.08211.0872
N21.28181.35072.52322.02372.0877
C32.24921.35071.17533.23022.5178
N43.35162.52321.17534.37513.3884
H51.08212.02373.23024.37511.8702
H61.08722.08772.51783.38841.8702

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 117.367 N2 C1 H5 117.508
N2 C1 H6 123.381 N2 C3 N4 174.572
H5 C1 H6 119.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability