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All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-599.034637
Energy at 298.15K-599.042747
HF Energy-598.540082
Nuclear repulsion energy220.394966
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 QCISD/3-21G
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 3668 3555 75.69      
2 A 3542 3433 36.68      
3 A 3511 3403 101.85      
4 A 3461 3355 0.19      
5 A 3363 3260 0.31      
6 A 1749 1696 26.56      
7 A 1668 1617 181.66      
8 A 1537 1489 152.36      
9 A 1490 1444 112.47      
10 A 1324 1283 173.03      
11 A 1317 1277 2.30      
12 A 1180 1143 86.01      
13 A 1001 971 28.87      
14 A 908 880 86.72      
15 A 786 761 57.27      
16 A 765 741 112.76      
17 A 645 625 127.09      
18 A 606 587 274.01      
19 A 541 524 9.96      
20 A 482 467 2.39      
21 A 389 377 4.72      
22 A 350 339 30.12      
23 A 300 291 14.35      
24 A 136 132 13.50      

Unscaled Zero Point Vibrational Energy (zpe) 17359.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 16824.5 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 QCISD/3-21G
ABC
0.29973 0.08171 0.06491

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.602 -1.713 -0.000
N2 0.857 -0.729 -0.000
S3 -1.827 -0.337 0.000
C4 -0.149 0.194 0.000
H5 1.233 1.689 -0.000
H6 -0.468 2.207 0.000
N7 0.237 1.481 -0.000
H8 2.711 -0.627 -0.844
H9 2.711 -0.626 0.844
N10 2.240 -0.280 0.000

Atom - Atom Distances (Å)
  H1 N2 S3 C4 H5 H6 N7 H8 H9 N10
H11.01672.79202.05003.45974.06333.21522.51762.51822.1761
N21.01672.71271.36512.44653.22082.29542.03962.03971.4541
S32.79202.71271.76103.67012.88422.75114.62534.62514.0680
C42.05001.36511.76102.03492.03741.34323.09263.09232.4355
H53.45972.44653.67012.03491.77831.01732.87392.87312.2118
H64.06333.22082.88422.03741.77831.01174.34184.34093.6772
N73.21522.29542.75111.34321.01731.01173.35833.35762.6677
H82.51762.03964.62533.09262.87394.34183.35831.68791.0265
H92.51822.03974.62513.09232.87314.34093.35761.68791.0265
N102.17611.45414.06802.43552.21183.67722.66771.02651.0265

picture of Hydrazinecarbothioamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 C4 118.050 H1 N2 N10 122.472
N2 C4 S3 119.861 N2 C4 N7 115.885
N2 N10 H8 109.402 N2 N10 H9 109.414
S3 C4 N7 124.254 C4 N2 N10 119.478
C4 N7 H5 118.436 C4 N7 H6 119.132
H5 N7 H6 122.432 H8 N10 H9 110.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability