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 C2H2 (Acetylene)

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-77.102984
Energy at 298.15K-77.102608
HF Energy-76.815215
Nuclear repulsion energy24.512389
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/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 Σg 3531 3395        
2 Σg 1994 1917        
3 Σu 3439 3307        
4 Πg 337 324        
4 Πg 337 324        
5 Πu 733 705        
5 Πu 733 705        

Unscaled Zero Point Vibrational Energy (zpe) 5552.2 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 5339.0 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/6-31G*
B
1.15595

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.609
C2 0.000 0.000 -0.609
H3 0.000 0.000 1.678
H4 0.000 0.000 -1.678

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.21831.06912.2874
C21.21832.28741.0691
H31.06912.28743.3565
H42.28741.06913.3565

picture of Acetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 180.000 C2 C1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability