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All results from a given calculation for C4H4N2 (Succinonitrile)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-263.542845
Energy at 298.15K-263.546662
HF Energy-262.698712
Nuclear repulsion energy177.097938
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/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 Ag 3114 2966 0.00      
2 Ag 2191 2087 0.00      
3 Ag 1468 1398 0.00      
4 Ag 1386 1320 0.00      
5 Ag 1066 1015 0.00      
6 Ag 976 930 0.00      
7 Ag 508 484 0.00      
8 Ag 216 206 0.00      
9 Au 3187 3036 0.25      
10 Au 1207 1150 0.01      
11 Au 770 733 2.29      
12 Au 385 367 0.00      
13 Au 80 76 17.63      
14 Bg 3170 3020 0.00      
15 Bg 1316 1253 0.00      
16 Bg 1034 985 0.00      
17 Bg 342 326 0.00      
18 Bu 3121 2973 3.10      
19 Bu 2195 2091 4.36      
20 Bu 1474 1404 12.67      
21 Bu 1279 1218 2.80      
22 Bu 946 901 3.46      
23 Bu 505 481 1.25      
24 Bu 126 120 18.16      

Unscaled Zero Point Vibrational Energy (zpe) 16030.5 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 15269.1 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 MP2/cc-pVDZ
ABC
0.83872 0.04863 0.04678

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.428 0.643 0.000
C2 -0.428 -0.643 0.000
C3 -0.428 1.840 0.000
C4 0.428 -1.840 0.000
N5 1.141 -2.787 0.000
N6 -1.141 2.787 0.000
H7 1.079 0.666 0.889
H8 1.079 0.666 -0.889
H9 -1.079 -0.666 0.889
H10 -1.079 -0.666 -0.889

Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8 H9 H10
C11.54401.47152.48293.50302.65651.10231.10232.18472.1847
C21.54402.48291.47152.65653.50302.18472.18471.10231.1023
C31.47152.48293.77834.88561.18522.10682.10682.73782.7378
C42.48291.47153.77831.18524.88562.73782.73782.10682.1068
N53.50302.65654.88561.18526.02253.56613.56613.19603.1960
N62.65653.50301.18524.88566.02253.19603.19603.56613.5661
H71.10232.18472.10682.73783.56613.19601.77792.53603.0971
H81.10232.18472.10682.73783.56613.19601.77793.09712.5360
H92.18471.10232.73782.10683.19603.56612.53603.09711.7779
H102.18471.10232.73782.10683.19603.56613.09712.53601.7779

picture of Succinonitrile state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 110.822 C1 C2 H9 110.178
C1 C2 H10 110.178 C1 C3 N6 178.561
C2 C1 C3 110.822 C2 C1 H7 110.178
C2 C1 H8 110.178 C2 C4 N5 178.561
C3 C1 H7 109.040 C3 C1 H8 109.040
C4 C2 H9 109.040 C4 C2 H10 109.040
H7 C1 H8 107.508 H9 C2 H10 107.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability