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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-186.468003
Energy at 298.15K 
HF Energy-185.789033
Nuclear repulsion energy91.825937
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=FULL/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' 3257 3089 5.46 78.88 0.59 0.74
2 A' 3126 2966 13.60 92.19 0.14 0.25
3 A' 2186 2074 6.04 110.39 0.28 0.44
4 A' 1675 1589 10.77 20.35 0.19 0.32
5 A' 1513 1435 10.49 23.85 0.43 0.60
6 A' 1237 1173 8.76 2.91 0.74 0.85
7 A' 947 898 6.00 0.97 0.02 0.04
8 A' 617 586 2.35 1.44 0.31 0.48
9 A' 248 235 5.50 7.22 0.56 0.72
10 A" 1091 1034 20.23 0.12 0.75 0.86
11 A" 783 743 0.67 4.73 0.75 0.86
12 A" 365 346 8.26 0.37 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8521.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8083.8 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=FULL/6-311G**
ABC
2.06319 0.18072 0.16617

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.086 -1.546 0.000
N2 -0.642 -0.488 0.000
C3 0.000 0.703 0.000
N4 0.461 1.787 0.000
H5 -0.424 -2.505 0.000
H6 1.178 -1.530 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28472.25093.35361.08661.0920
N21.28471.35342.52802.02912.0980
C32.25091.35341.17733.23642.5254
N43.35362.52801.17734.38223.3939
H51.08662.02913.23644.38221.8754
H61.09202.09802.52543.39391.8754

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 117.105 N2 C1 H5 117.432
N2 C1 H6 123.746 N2 C3 N4 174.700
H5 C1 H6 118.822
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability