return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C(CN)4 (tetracyanomethane)

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-405.743650
Energy at 298.15K-405.742799
HF Energy-404.737402
Nuclear repulsion energy317.980658
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 MP4=FULL/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 A1 2091 2047        
2 A1 565 553        
3 E 617 604        
3 E 617 604        
4 E 130 127        
4 E 130 127        
5 T1 418 409        
5 T1 418 409        
5 T1 418 409        
6 T2 2113 2068        
6 T2 2113 2068        
6 T2 2113 2068        
7 T2 1024 1002        
7 T2 1024 1002        
7 T2 1024 1002        
8 T2 572 559        
8 T2 572 559        
8 T2 572 559        
9 T2 169 166        
9 T2 169 166        
9 T2 169 166        

Unscaled Zero Point Vibrational Energy (zpe) 8516.6 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8336.0 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 MP4=FULL/3-21G
ABC
0.04956 0.04956 0.04956

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.862 0.862 0.862
C3 -0.862 -0.862 0.862
C4 -0.862 0.862 -0.862
C5 0.862 -0.862 -0.862
N6 1.549 1.549 1.549
N7 -1.549 -1.549 1.549
N8 -1.549 1.549 -1.549
N9 1.549 -1.549 -1.549

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 N7 N8 N9
C11.49321.49321.49321.49322.68292.68292.68292.6829
C21.49322.43852.43852.43851.18963.47833.47833.4783
C31.49322.43852.43852.43853.47831.18963.47833.4783
C41.49322.43852.43852.43853.47833.47831.18963.4783
C51.49322.43852.43852.43853.47833.47833.47831.1896
N62.68291.18963.47833.47833.47834.38114.38114.3811
N72.68293.47831.18963.47833.47834.38114.38114.3811
N82.68293.47833.47831.18963.47834.38114.38114.3811
N92.68293.47833.47833.47831.18964.38114.38114.3811

picture of tetracyanomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N6 180.000 C1 C3 N7 180.000
C1 C4 N8 180.000 C1 C5 N9 180.000
C2 C1 C3 109.471 C2 C1 C4 109.471
C2 C1 C5 109.471 C3 C1 C4 109.471
C3 C1 C5 109.471 C4 C1 C5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability