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All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-982.976134
Energy at 298.15K 
HF Energy-982.082823
Nuclear repulsion energy337.771537
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 MP2/6-311G**
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 3726 3541 0.00      
2 Ag 3529 3353 0.00      
3 Ag 1643 1562 0.00      
4 Ag 1446 1374 0.00      
5 Ag 1332 1266 0.00      
6 Ag 962 914 0.00      
7 Ag 688 654 0.00      
8 Ag 418 397 0.00      
9 Ag 338 321 0.00      
10 Au 637 605 2.39      
11 Au 375 356 15.00      
12 Au 279 266 385.27      
13 Au 73i 69i 1.38      
14 Bg 651 619 0.00      
15 Bg 629 598 0.00      
16 Bg 226 215 0.00      
17 Bu 3727 3542 213.22      
18 Bu 3536 3360 288.81      
19 Bu 1601 1521 494.27      
20 Bu 1446 1374 338.21      
21 Bu 1234 1173 106.39      
22 Bu 907 862 35.05      
23 Bu 462 439 1.36      
24 Bu 279 265 24.13      

Unscaled Zero Point Vibrational Energy (zpe) 14998.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 14251.4 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 MP2/6-311G**
ABC
0.15009 0.05373 0.03957

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.766 0.000
C2 0.041 -0.766 0.000
S3 1.299 1.733 0.000
S4 -1.299 -1.733 0.000
N5 -1.299 1.216 0.000
N6 1.299 -1.216 0.000
H7 -2.054 0.538 0.000
H8 -1.475 2.208 0.000
H9 2.054 -0.538 0.000
H10 1.475 -2.208 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C11.53331.65322.79721.33622.39252.02572.03402.46813.3382
C21.53332.79721.65322.39251.33622.46813.33822.02572.0340
S31.65322.79724.33172.64952.94893.56002.81482.39323.9451
S42.79721.65324.33172.94892.64952.39323.94513.56002.8148
N51.33622.39252.64952.94893.55921.01461.00783.78474.4072
N62.39251.33622.94892.64953.55923.78474.40721.01461.0078
H72.02572.46813.56002.39321.01463.78471.76784.24724.4721
H82.03403.33822.81483.94511.00784.40721.76784.47215.3114
H92.46812.02572.39323.56003.78471.01464.24724.47211.7678
H103.33822.03403.94512.81484.40721.00784.47215.31141.7678

picture of Ethanedithioamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S4 122.720 C1 C2 N6 112.795
C1 N5 H7 118.378 C1 N5 H8 119.743
C2 C1 S3 122.720 C2 C1 N5 112.795
C2 N6 H9 118.378 C2 N6 H10 119.743
S3 C1 N5 124.484 S4 C2 N6 124.484
H7 N5 H8 121.879 H9 N6 H10 121.879
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability