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All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

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 C1 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-602.454000
Energy at 298.15K-602.461935
HF Energy-601.681748
Nuclear repulsion energy225.560124
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 A 3783 3595 73.03      
2 A 3648 3466 7.81      
3 A 3635 3454 30.51      
4 A 3624 3444 93.02      
5 A 3540 3364 1.76      
6 A 1765 1677 44.27      
7 A 1671 1588 225.37      
8 A 1566 1488 202.06      
9 A 1490 1416 46.25      
10 A 1353 1285 3.54      
11 A 1342 1275 287.58      
12 A 1220 1159 40.92      
13 A 1058 1006 71.84      
14 A 978 930 111.22      
15 A 858 816 48.61      
16 A 677 644 15.42      
17 A 606 575 10.19      
18 A 545 518 28.69      
19 A 520 494 17.44      
20 A 439 418 286.80      
21 A 399 379 77.04      
22 A 312 297 58.78      
23 A 286 272 12.75      
24 A 120 114 33.72      

Unscaled Zero Point Vibrational Energy (zpe) 17716.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 16836.1 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 MP2/6-311G*
ABC
0.30317 0.08718 0.06863

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.608 -1.683 0.033
N2 -0.853 -0.710 -0.076
S3 1.759 -0.345 0.015
C4 0.176 0.182 -0.017
H5 -1.186 1.699 -0.045
H6 0.503 2.178 -0.012
N7 -0.206 1.469 0.000
H8 -2.572 -0.585 0.910
H9 -2.714 -0.639 -0.736
N10 -2.173 -0.266 0.035

Atom - Atom Distances (Å)
  H1 N2 S3 C4 H5 H6 N7 H8 H9 N10
H11.00932.71922.02333.43184.01723.17772.41492.47302.1111
N21.00932.63961.36312.43213.19082.27451.98561.97491.3967
S32.71922.63961.66903.58532.81782.67494.42944.54483.9332
C42.02331.36311.66902.03892.02221.34312.99983.08852.3919
H53.43182.43213.58532.03891.75561.00702.83762.87682.2008
H64.01723.19082.81782.02221.75561.00254.23544.33593.6243
N73.17772.27452.67491.34311.00701.00253.26273.35712.6231
H82.41491.98564.42942.99982.83764.23543.26271.65291.0137
H92.47301.97494.54483.08852.87684.33593.35711.65291.0120
N102.11111.39673.93322.39192.20083.62432.62311.01371.0120

picture of Hydrazinecarbothioamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 C4 116.246 H1 N2 N10 121.831
N2 C4 S3 120.712 N2 C4 N7 114.377
N2 N10 H8 109.907 N2 N10 H9 109.103
S3 C4 N7 124.909 C4 N2 N10 120.139
C4 N7 H5 119.672 C4 N7 H6 118.392
H5 N7 H6 121.774 H8 N10 H9 109.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability