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All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-983.309133
Energy at 298.15K-983.315033
HF Energy-982.128558
Nuclear repulsion energy336.904330
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 MP4/cc-pVTZ
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 3686 3573 0.00      
2 Ag 3473 3366 0.00      
3 Ag 1615 1565 0.00      
4 Ag 1422 1379 0.00      
5 Ag 1318 1277 0.00      
6 Ag 945 916 0.00      
7 Ag 667 647 0.00      
8 Ag 404 392 0.00      
9 Ag 329 319 0.00      
10 Au 658 638 0.00      
11 Au 455 441 0.00      
12 Au 377 366 0.00      
13 Au 44 42 0.00      
14 Bg 702 680 0.00      
15 Bg 650 630 0.00      
16 Bg 417 404 0.00      
17 Bu 3690 3577 0.00      
18 Bu 3482 3374 0.00      
19 Bu 1578 1529 0.00      
20 Bu 1423 1379 0.00      
21 Bu 1222 1185 0.00      
22 Bu 870 843 0.00      
23 Bu 445 432 0.00      
24 Bu 281 272 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15076.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 14611.8 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 MP4/cc-pVTZ
ABC
0.15001 0.05331 0.03933

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.046 0.765 0.000
C2 0.046 -0.765 0.000
S3 1.305 1.741 0.000
S4 -1.305 -1.741 0.000
N5 -1.305 1.209 0.000
N6 1.305 -1.209 0.000
H7 -2.049 0.519 0.000
H8 -1.485 2.199 0.000
H9 2.049 -0.519 0.000
H10 1.485 -2.199 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C11.53331.66602.80501.33502.39162.01812.03172.45633.3359
C21.53332.80501.66602.39161.33502.45633.33592.01812.0317
S31.66602.80504.35152.66322.94993.56912.82742.37913.9439
S42.80501.66604.35152.94992.66322.37913.94393.56912.8274
N51.33502.39162.66322.94993.55721.01471.00623.77204.4040
N62.39161.33502.94992.66323.55723.77204.40401.01471.0062
H72.01812.45633.56912.37911.01473.77201.77194.22634.4578
H82.03173.33592.82743.94391.00624.40401.77194.45785.3067
H92.45632.01812.37913.56913.77201.01474.22634.45781.7719
H103.33592.03173.94392.82744.40401.00624.45785.30671.7719

picture of Ethanedithioamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S4 122.452 C1 C2 N6 112.808
C1 N5 H7 117.741 C1 N5 H8 119.749
C2 C1 S3 122.452 C2 C1 N5 112.808
C2 N6 H9 117.741 C2 N6 H10 119.749
S3 C1 N5 124.740 S4 C2 N6 124.740
H7 N5 H8 122.510 H9 N6 H10 122.510
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability