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All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-601.994886
Energy at 298.15K-602.002764
HF Energy-601.533181
Nuclear repulsion energy219.741062
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 A 3755 3624 73.70      
2 A 3633 3507 9.12      
3 A 3610 3485 40.19      
4 A 3577 3453 99.82      
5 A 3500 3379 0.54      
6 A 1731 1671 33.87      
7 A 1658 1600 180.53      
8 A 1539 1485 124.48      
9 A 1458 1407 164.63      
10 A 1312 1266 278.46      
11 A 1287 1243 0.03      
12 A 1176 1135 54.12      
13 A 990 956 64.30      
14 A 858 828 116.57      
15 A 781 754 119.94      
16 A 683 659 6.54      
17 A 570 551 117.40      
18 A 534 516 366.93      
19 A 511 494 54.52      
20 A 497 480 1.22      
21 A 385 371 1.77      
22 A 334 322 12.25      
23 A 294 284 9.28      
24 A 121 117 20.09      

Unscaled Zero Point Vibrational Energy (zpe) 17396.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 16792.8 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 MP2/SDD
ABC
0.29226 0.08181 0.06464

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.632 -1.723 0.000
N2 0.873 -0.734 -0.000
S3 -1.820 -0.347 0.000
C4 -0.178 0.187 -0.000
H5 1.217 1.726 0.000
H6 -0.485 2.227 0.000
N7 0.224 1.503 -0.000
H8 2.733 -0.562 -0.855
H9 2.733 -0.562 0.856
N10 2.239 -0.295 0.000

Atom - Atom Distances (Å)
  H1 N2 S3 C4 H5 H6 N7 H8 H9 N10
H11.01842.81232.07493.49914.10493.25212.54812.54772.1498
N21.01842.72041.39682.48423.25682.32892.05432.05431.4349
S32.81232.72041.72663.67682.89892.75654.63724.63704.0592
C42.07491.39681.72662.07732.06271.37603.12463.12442.4643
H53.49912.48423.67682.07731.77351.01762.87522.87522.2653
H64.10493.25682.89892.06271.77351.01294.34284.34263.7118
N73.25212.32892.75651.37601.01761.01293.35993.35992.7006
H82.54812.05434.63723.12462.87524.34283.35991.71111.0232
H92.54772.05434.63703.12442.87524.34263.35991.71111.0232
N102.14981.43494.05922.46432.26533.71182.70061.02321.0232

picture of Hydrazinecarbothioamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 C4 117.571 H1 N2 N10 121.463
N2 C4 S3 120.774 N2 C4 N7 114.256
N2 N10 H8 112.301 N2 N10 H9 112.307
S3 C4 N7 124.969 C4 N2 N10 120.966
C4 N7 H5 119.664 C4 N7 H6 118.619
H5 N7 H6 121.717 H8 N10 H9 113.482
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability