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All results from a given calculation for C4H4N2 (Succinonitrile)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-263.516296
Energy at 298.15K-263.520151
HF Energy-262.686680
Nuclear repulsion energy178.624160
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3132 2940 0.00      
2 Ag 2453 2303 0.00      
3 Ag 1537 1442 0.00      
4 Ag 1445 1356 0.00      
5 Ag 1076 1010 0.00      
6 Ag 997 935 0.00      
7 Ag 516 484 0.00      
8 Ag 219 206 0.00      
9 Au 3192 2996 0.66      
10 Au 1244 1168 0.01      
11 Au 795 746 3.22      
12 Au 388 364 0.25      
13 Au 77 73 21.11      
14 Bg 3175 2980 0.00      
15 Bg 1354 1271 0.00      
16 Bg 1076 1010 0.00      
17 Bg 352 330 0.00      
18 Bu 3139 2947 2.32      
19 Bu 2454 2303 2.56      
20 Bu 1542 1447 15.40      
21 Bu 1332 1250 0.89      
22 Bu 962 903 8.86      
23 Bu 520 488 0.83      
24 Bu 130 122 22.51      

Unscaled Zero Point Vibrational Energy (zpe) 16552.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 15536.6 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 MP3/6-31G*
ABC
0.84879 0.04932 0.04743

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.427 0.641 0.000
C2 -0.427 -0.641 0.000
C3 -0.427 1.837 0.000
C4 0.427 -1.837 0.000
N5 1.122 -2.765 0.000
N6 -1.122 2.765 0.000
H7 1.074 0.667 0.882
H8 1.074 0.667 -0.882
H9 -1.074 -0.667 0.882
H10 -1.074 -0.667 -0.882

Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8 H9 H10
C11.54111.47002.47813.47622.62891.09381.09382.17812.1781
C21.54112.47811.47002.62893.47622.17812.17811.09381.0938
C31.47002.47813.77214.85581.15902.09802.09802.73232.7323
C42.47811.47003.77211.15904.85582.73232.73232.09802.0980
N53.47622.62894.85581.15905.96783.54373.54373.16263.1626
N62.62893.47621.15904.85585.96783.16263.16263.54373.5437
H71.09382.17812.09802.73233.54373.16261.76302.52933.0831
H81.09382.17812.09802.73233.54373.16261.76303.08312.5293
H92.17811.09382.73232.09803.16263.54372.52933.08311.7630
H102.17811.09382.73232.09803.16263.54373.08312.52931.7630

picture of Succinonitrile state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 110.748 C1 C2 H9 110.354
C1 C2 H10 110.354 C1 C3 N6 178.757
C2 C1 C3 110.748 C2 C1 H7 110.354
C2 C1 H8 110.354 C2 C4 N5 178.757
C3 C1 H7 108.952 C3 C1 H8 108.952
C4 C2 H9 108.952 C4 C2 H10 108.952
H7 C1 H8 107.399 H9 C2 H10 107.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability