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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-132.286466
Energy at 298.15K-132.288939
HF Energy-131.828578
Nuclear repulsion energy60.362600
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/cc-pVDZ
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' 3176 3047 1.86      
2 A' 3089 2964 29.06      
3 A' 1975 1894 180.01      
4 A' 1507 1446 0.36      
5 A' 1211 1161 14.52      
6 A' 945 907 353.61      
7 A' 736 706 69.05      
8 A' 464 445 23.56      
9 A" 3294 3160 2.61      
10 A" 1146 1099 8.70      
11 A" 953 915 9.72      
12 A" 319 306 3.26      

Unscaled Zero Point Vibrational Energy (zpe) 9406.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9024.8 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 QCISD/cc-pVDZ
ABC
6.24732 0.34498 0.33827

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.214 -1.170 0.000
N2 0.000 0.099 0.000
C3 -0.387 1.280 0.000
H4 0.307 -1.698 0.954
H5 0.307 -1.698 -0.954
H6 0.423 2.038 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28682.52251.09431.09433.2142
N21.28681.24282.05762.05761.9842
C32.52251.24283.20323.20321.1090
H41.09432.05763.20321.90773.8573
H51.09432.05763.20321.90773.8573
H63.21421.98421.10903.85733.8573

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.440 N2 C1 H4 119.347
N2 C1 H5 119.347 N2 C3 H6 114.950
H4 C1 H5 121.303
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability