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All results from a given calculation for C4H4N2 (Succinonitrile)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-263.507178
Energy at 298.15K-263.510972
HF Energy-262.678901
Nuclear repulsion energy177.863492
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 MP2/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3125 2947 0.00      
2 Ag 2214 2088 0.00      
3 Ag 1534 1447 0.00      
4 Ag 1427 1346 0.00      
5 Ag 1068 1007 0.00      
6 Ag 987 931 0.00      
7 Ag 506 477 0.00      
8 Ag 213 201 0.00      
9 Au 3193 3011 0.29      
10 Au 1239 1168 0.05      
11 Au 794 749 3.30      
12 Au 377 356 0.12      
13 Au 79 75 19.83      
14 Bg 3177 2995 0.00      
15 Bg 1351 1274 0.00      
16 Bg 1071 1010 0.00      
17 Bg 339 320 0.00      
18 Bu 3134 2955 1.86      
19 Bu 2217 2091 3.05      
20 Bu 1539 1452 14.55      
21 Bu 1323 1248 0.99      
22 Bu 950 896 4.44      
23 Bu 507 478 1.25      
24 Bu 126 119 20.86      

Unscaled Zero Point Vibrational Energy (zpe) 16245.2 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 15319.3 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 MP2/6-31G*
ABC
0.84384 0.04907 0.04719

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.427 0.640 0.000
C2 -0.427 -0.640 0.000
C3 -0.427 1.829 0.000
C4 0.427 -1.829 0.000
N5 1.132 -2.774 0.000
N6 -1.132 2.774 0.000
H7 1.074 0.660 0.882
H8 1.074 0.660 -0.882
H9 -1.074 -0.660 0.882
H10 -1.074 -0.660 -0.882

Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8 H9 H10
C11.53881.46412.46943.48632.64271.09401.09402.17292.1729
C21.53882.46941.46412.64273.48632.17292.17291.09401.0940
C31.46412.46943.75704.86021.17872.09712.09712.71922.7192
C42.46941.46413.75701.17874.86022.71922.71922.09712.0971
N53.48632.64274.86021.17875.99233.54633.54633.17993.1799
N62.64273.48631.17874.86025.99233.17993.17993.54633.5463
H71.09402.17292.09712.71923.54633.17991.76382.52153.0771
H81.09402.17292.09712.71923.54633.17991.76383.07712.5215
H92.17291.09402.71922.09713.17993.54632.52153.07711.7638
H102.17291.09402.71922.09713.17993.54633.07712.52151.7638

picture of Succinonitrile state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 110.616 C1 C2 H9 110.093
C1 C2 H10 110.093 C1 C3 N6 178.968
C2 C1 C3 110.616 C2 C1 H7 110.093
C2 C1 H8 110.093 C2 C4 N5 178.968
C3 C1 H7 109.271 C3 C1 H8 109.271
C4 C2 H9 109.271 C4 C2 H10 109.271
H7 C1 H8 107.433 H9 C2 H10 107.433
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability