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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-408.486217
Energy at 298.15K-408.484694
HF Energy-407.054313
Nuclear repulsion energy317.955045
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/aug-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 A1 2095 2044        
2 E 105 102        
3 E 104 102        
3 T1 318 310        
4 T1 318 310        
4 T1 318 310        
5 T2 2121 2069        
5 T2 2121 2069        
5 T2 2121 2069        
6 T2 1053 1027        
6 T2 1053 1027        
6 T2 1053 1027        
7 T2 573 559        
7 T2 544 530        
7 T2 544 530        
8 T2 532 519        
8 T2 532 519        
8 T2 532 519        
9 T2 139 135        
9 T2 139 135        
9 T2 138 135        

Unscaled Zero Point Vibrational Energy (zpe) 8226.1 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 8022.1 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/aug-cc-pVDZ
ABC
0.04955 0.04955 0.04955

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.863 0.863 0.863
C3 -0.863 -0.863 0.863
C4 -0.863 0.863 -0.863
C5 0.863 -0.863 -0.863
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
C11.49421.49421.49421.49422.68292.68292.68292.6829
C21.49422.44002.44002.44001.18883.47903.47903.4790
C31.49422.44002.44002.44003.47901.18883.47903.4790
C41.49422.44002.44002.44003.47903.47901.18883.4790
C51.49422.44002.44002.44003.47903.47903.47901.1888
N62.68291.18883.47903.47903.47904.38124.38124.3812
N72.68293.47901.18883.47903.47904.38124.38124.3812
N82.68293.47903.47901.18883.47904.38124.38124.3812
N92.68293.47903.47903.47901.18884.38124.38124.3812

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