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

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-186.407481
Energy at 298.15K 
HF Energy-185.791683
Nuclear repulsion energy92.026301
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 CCSD/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' 3231 3231 6.61      
2 A' 3111 3111 13.46      
3 A' 2321 2321 16.89      
4 A' 1708 1708 22.27      
5 A' 1516 1516 13.45      
6 A' 1246 1246 8.59      
7 A' 941 941 5.00      
8 A' 632 632 2.78      
9 A' 255 255 5.78      
10 A" 1099 1099 17.63      
11 A" 781 781 0.89      
12 A" 371 371 9.42      

Unscaled Zero Point Vibrational Energy (zpe) 8605.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8605.2 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 CCSD/6-311G**
ABC
2.03052 0.18202 0.16705

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.084 -1.539 0.000
N2 -0.650 -0.489 0.000
C3 0.000 0.710 0.000
N4 0.469 1.774 0.000
H5 -0.417 -2.505 0.000
H6 1.177 -1.519 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28172.25123.33591.08811.0932
N21.28171.36402.52472.02992.0975
C32.25121.36401.16283.24252.5207
N43.33592.52471.16284.37033.3683
H51.08812.02993.24254.37031.8747
H61.09322.09752.52073.36831.8747

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 116.585 N2 C1 H5 117.633
N2 C1 H6 123.869 N2 C3 N4 175.325
H5 C1 H6 118.498
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability