All results from a given calculation for NHCHSH (Methanimidothioic acid)
using model chemistry: CCSD/daug-cc-pVDZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at CCSD/daug-cc-pVDZ
| hartrees |
Energy at 0K | -492.077826 |
Energy at 298.15K | |
HF Energy | -491.588304 |
Nuclear repulsion energy | 93.256977 |
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 CCSD/daug-cc-pVDZ
Geometric Data calculated at CCSD/daug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
1.252 |
1.053 |
0.000 |
C2 |
0.000 |
0.779 |
0.000 |
S3 |
-0.621 |
-0.886 |
0.000 |
H4 |
1.382 |
2.072 |
0.000 |
H5 |
-0.814 |
1.523 |
0.000 |
H6 |
0.606 |
-1.461 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
H5 |
H6 |
N1 | | 1.2820 | 2.6970 | 1.0265 | 2.1189 | 2.5961 |
C2 | 1.2820 | | 1.7778 | 1.8925 | 1.1026 | 2.3207 | S3 | 2.6970 | 1.7778 | | 3.5729 | 2.4172 | 1.3553 | H4 | 1.0265 | 1.8925 | 3.5729 | | 2.2638 | 3.6169 | H5 | 2.1189 | 1.1026 | 2.4172 | 2.2638 | | 3.3046 | H6 | 2.5961 | 2.3207 | 1.3553 | 3.6169 | 3.3046 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
122.810 |
|
N1 |
C2 |
H5 |
125.221 |
C2 |
N1 |
H4 |
109.632 |
|
C2 |
S3 |
H6 |
94.622 |
S3 |
C2 |
H5 |
111.969 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability