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All results from a given calculation for C4H4N2 (Succinonitrile)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-263.174743
Energy at 298.15K-263.178469
HF Energy-262.572571
Nuclear repulsion energy174.163007
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/SDD
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 3062 2955 0.00      
2 Ag 2046 1975 0.00      
3 Ag 1522 1469 0.00      
4 Ag 1422 1372 0.00      
5 Ag 1027 991 0.00      
6 Ag 949 916 0.00      
7 Ag 485 469 0.00      
8 Ag 214 206 0.00      
9 Au 3141 3032 9.81      
10 Au 1240 1197 0.59      
11 Au 798 770 1.69      
12 Au 367 355 1.17      
13 Au 77 74 19.36      
14 Bg 3124 3015 0.00      
15 Bg 1339 1292 0.00      
16 Bg 1090 1052 0.00      
17 Bg 330 319 0.00      
18 Bu 3068 2962 14.81      
19 Bu 2051 1980 8.76      
20 Bu 1523 1470 18.42      
21 Bu 1334 1288 0.20      
22 Bu 900 869 7.53      
23 Bu 492 475 5.54      
24 Bu 126 122 18.05      

Unscaled Zero Point Vibrational Energy (zpe) 15862.9 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 15312.4 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/SDD
ABC
0.82194 0.04688 0.04511

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.787 0.000
C2 0.000 -0.787 0.000
C3 -1.397 1.315 0.000
C4 1.397 -1.315 0.000
N5 2.536 -1.730 0.000
N6 -2.536 1.730 0.000
H7 0.529 1.161 0.894
H8 0.529 1.161 -0.894
H9 -0.529 -1.161 0.894
H10 -0.529 -1.161 -0.894

Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8 H9 H10
C11.57481.49272.52373.57352.70561.10371.10372.20812.2081
C21.57482.52371.49272.70563.57352.20812.20811.10371.1037
C31.49272.52373.83604.97361.21292.12832.12832.77162.7716
C42.52371.49273.83601.21294.97362.77162.77162.12832.1283
N53.57352.70564.97361.21296.14013.63143.63143.24303.2430
N62.70563.57351.21294.97366.14013.24303.24303.63143.6314
H71.10372.20812.12832.77163.63143.24301.78732.55223.1158
H81.10372.20812.12832.77163.63143.24301.78733.11582.5522
H92.20811.10372.77162.12833.24303.63142.55223.11581.7873
H102.20811.10372.77162.12833.24303.63143.11582.55221.7873

picture of Succinonitrile state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 110.687 C1 C2 H9 109.801
C1 C2 H10 109.801 C1 C3 N6 179.340
C2 C1 C3 110.687 C2 C1 H7 109.801
C2 C1 H8 109.801 C2 C4 N5 179.340
C3 C1 H7 109.192 C3 C1 H8 109.192
C4 C2 H9 109.192 C4 C2 H10 109.192
H7 C1 H8 108.122 H9 C2 H10 108.122
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability