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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-263.159172
Energy at 298.15K-263.162775
HF Energy-262.548272
Nuclear repulsion energy175.518860
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 3077 2944 0.00      
2 Ag 2101 2010 0.00      
3 Ag 1552 1485 0.00      
4 Ag 1429 1367 0.00      
5 Ag 1034 990 0.00      
6 Ag 961 919 0.00      
7 Ag 483 463 0.00      
8 Ag 195 187 0.00      
9 Au 3141 3005 4.74      
10 Au 1247 1193 0.04      
11 Au 799 765 2.20      
12 Au 336 321 0.24      
13 Au 75 72 18.82      
14 Bg 3121 2987 0.00      
15 Bg 1355 1297 0.00      
16 Bg 1095 1048 0.00      
17 Bg 290 277 0.00      
18 Bu 3086 2952 7.69      
19 Bu 2106 2015 7.35      
20 Bu 1557 1490 15.37      
21 Bu 1352 1294 0.36      
22 Bu 916 877 5.14      
23 Bu 468 448 3.99      
24 Bu 118 113 18.07      

Unscaled Zero Point Vibrational Energy (zpe) 15946.5 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 15257.6 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 MP2/6-31G
ABC
0.83164 0.04761 0.04581

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 0.000 0.781 0.000
C2 0.000 -0.781 0.000
C3 -1.380 1.317 0.000
C4 1.380 -1.317 0.000
N5 2.510 -1.722 0.000
N6 -2.510 1.722 0.000
H7 0.537 1.151 0.885
H8 0.537 1.151 -0.885
H9 -0.537 -1.151 0.885
H10 -0.537 -1.151 -0.885

Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8 H9 H10
C11.56231.48002.51103.54522.68101.09941.09942.19212.1921
C21.56232.51101.48002.68103.54522.19212.19211.09941.0994
C31.48002.51103.81464.93641.20122.11742.11742.75422.7542
C42.51101.48003.81461.20124.93642.75422.75422.11742.1174
N53.54522.68104.93641.20126.08863.59643.59643.22413.2241
N62.68103.54521.20124.93646.08863.22413.22413.59643.5964
H71.09942.19212.11742.75423.59643.22411.77062.54003.0963
H81.09942.19212.11742.75423.59643.22411.77063.09632.5400
H92.19211.09942.75422.11743.22413.59642.54003.09631.7706
H102.19211.09942.75422.11743.22413.59643.09632.54001.7706

picture of Succinonitrile state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 111.224 C1 C2 H9 109.663
C1 C2 H10 109.663 C1 C3 N6 178.486
C2 C1 C3 111.224 C2 C1 H7 109.663
C2 C1 H8 109.663 C2 C4 N5 178.486
C3 C1 H7 109.466 C3 C1 H8 109.466
C4 C2 H9 109.466 C4 C2 H10 109.466
H7 C1 H8 107.275 H9 C2 H10 107.275
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability