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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-185.112566
Energy at 298.15K 
HF Energy-184.691532
Nuclear repulsion energy90.578731
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 QCISD/3-21G
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' 3189 3090 13.93      
2 A' 3070 2976 13.25      
3 A' 2228 2159 4.04      
4 A' 1645 1594 12.59      
5 A' 1515 1469 15.43      
6 A' 1245 1207 2.89      
7 A' 840 815 2.98      
8 A' 604 586 2.90      
9 A' 254 246 6.40      
10 A" 1093 1059 25.76      
11 A" 781 757 0.31      
12 A" 379 368 8.07      

Unscaled Zero Point Vibrational Energy (zpe) 8422.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8162.6 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 QCISD/3-21G
ABC
2.19362 0.17190 0.15941

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.105 -1.590 0.000
N2 -0.611 -0.507 0.000
C3 0.000 0.732 0.000
N4 0.409 1.836 0.000
H5 -0.416 -2.546 0.000
H6 1.199 -1.613 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29862.32443.44011.08801.0944
N21.29861.38112.55572.04832.1213
C32.32441.38111.17803.30382.6336
N43.44012.55571.17804.45913.5387
H51.08802.04833.30384.45911.8645
H61.09442.12132.63363.53871.8645

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 120.288 N2 C1 H5 117.975
N2 C1 H6 124.651 N2 C3 N4 174.075
H5 C1 H6 117.374
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability