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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-132.583439
Energy at 298.15K 
HF Energy-132.412630
Nuclear repulsion energy61.001904
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 B2PLYP=FULLultrafine/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' 3169 3169 2.36      
2 A' 3125 3125 5.78      
3 A' 2011 2011 243.30      
4 A' 1499 1499 4.15      
5 A' 1221 1221 8.40      
6 A' 882 882 410.02      
7 A' 679 679 93.04      
8 A' 486 486 28.39      
9 A" 3282 3282 1.85      
10 A" 1146 1146 6.03      
11 A" 965 965 10.48      
12 A" 355 355 3.87      

Unscaled Zero Point Vibrational Energy (zpe) 9408.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9408.7 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 B2PLYP=FULLultrafine/6-311G**
ABC
6.59745 0.35123 0.34384

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.140 -1.175 0.000
N2 0.000 0.102 0.000
C3 -0.289 1.285 0.000
H4 0.193 -1.700 0.943
H5 0.193 -1.700 -0.943
H6 0.509 2.028 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28402.49681.08071.08073.2244
N21.28401.21812.04242.04241.9929
C32.49681.21813.16693.16691.0911
H41.08072.04243.16691.88643.8583
H51.08072.04243.16691.88643.8583
H63.22441.99291.09113.85833.8583

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.517 N2 C1 H4 119.215
N2 C1 H5 119.215 N2 C3 H6 119.219
H4 C1 H5 121.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability