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All results from a given calculation for C4H4N2 (Succinonitrile)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-44.395838
Energy at 298.15K-44.399552
HF Energy-43.606828
Nuclear repulsion energy90.004119
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 MP2/CEP-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 Ag 3127 2969 0.00      
2 Ag 2172 2062 0.00      
3 Ag 1505 1429 0.00      
4 Ag 1412 1340 0.00      
5 Ag 1066 1012 0.00      
6 Ag 969 920 0.00      
7 Ag 500 474 0.00      
8 Ag 209 198 0.00      
9 Au 3213 3050 3.94      
10 Au 1232 1170 0.30      
11 Au 772 733 2.64      
12 Au 369 350 0.44      
13 Au 81 77 19.48      
14 Bg 3196 3035 0.00      
15 Bg 1345 1277 0.00      
16 Bg 1034 982 0.00      
17 Bg 324 308 0.00      
18 Bu 3132 2974 8.25      
19 Bu 2175 2065 1.44      
20 Bu 1509 1433 14.61      
21 Bu 1291 1225 1.79      
22 Bu 930 883 6.22      
23 Bu 495 470 3.75      
24 Bu 122 116 19.19      

Unscaled Zero Point Vibrational Energy (zpe) 16089.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 15275.3 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 MP2/CEP-31G*
ABC
0.81976 0.04789 0.04604

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.777 0.000
C2 0.000 -0.777 0.000
C3 -1.398 1.289 0.000
C4 1.398 -1.289 0.000
N5 2.537 -1.669 0.000
N6 -2.537 1.669 0.000
H7 0.518 1.162 0.894
H8 0.518 1.162 -0.894
H9 -0.518 -1.162 0.894
H10 -0.518 -1.162 -0.894

Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8 H9 H10
C11.55461.48912.49503.52452.68951.10201.10202.19682.1968
C21.55462.49501.48912.68953.52452.19682.19681.10201.1020
C31.48912.49503.80374.92331.20072.11832.11832.75292.7529
C42.49501.48913.80371.20074.92332.75292.75292.11832.1183
N53.52452.68954.92331.20076.07403.58993.58993.22353.2235
N62.68953.52451.20074.92336.07403.22353.22353.58993.5899
H71.10202.19682.11832.75293.58993.22351.78702.54363.1086
H81.10202.19682.11832.75293.58993.22351.78703.10862.5436
H92.19681.10202.75292.11833.22353.58992.54363.10861.7870
H102.19681.10202.75292.11833.22353.58993.10862.54361.7870

picture of Succinonitrile state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 110.098 C1 C2 H9 110.408
C1 C2 H10 110.408 C1 C3 N6 178.341
C2 C1 C3 110.098 C2 C1 H7 110.408
C2 C1 H8 110.408 C2 C4 N5 178.341
C3 C1 H7 108.759 C3 C1 H8 108.759
C4 C2 H9 108.759 C4 C2 H10 108.759
H7 C1 H8 108.358 H9 C2 H10 108.358
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability