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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-132.280894
Energy at 298.15K-132.283395
HF Energy-131.820872
Nuclear repulsion energy60.713940
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/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' 3229 3040 0.94      
2 A' 3138 2954 35.41      
3 A' 1997 1880 155.45      
4 A' 1552 1461 0.13      
5 A' 1229 1157 14.50      
6 A' 953 897 355.88      
7 A' 746 702 69.23      
8 A' 474 446 21.67      
9 A" 3344 3148 5.59      
10 A" 1174 1105 8.72      
11 A" 975 918 6.89      
12 A" 332 312 4.61      

Unscaled Zero Point Vibrational Energy (zpe) 9570.7 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 9009.9 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/6-31G**
ABC
6.45355 0.34797 0.34131

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.225 -1.163 0.000
N2 0.000 0.099 0.000
C3 -0.397 1.271 0.000
H4 0.322 -1.686 0.939
H5 0.322 -1.686 -0.939
H6 0.388 2.032 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28232.51251.07941.07943.1999
N21.28231.23732.04282.04281.9718
C32.51251.23733.18483.18481.0932
H41.07942.04283.18481.87883.8360
H51.07942.04283.18481.87883.8360
H63.19991.97181.09323.83603.8360

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.400 N2 C1 H4 119.507
N2 C1 H5 119.507 N2 C3 H6 115.439
H4 C1 H5 120.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability