Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -492.095925 |
Energy at 298.15K | -492.099564 |
HF Energy | -491.586399 |
Nuclear repulsion energy | 92.993726 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3435 | 3358 | ||||
2 | A' | 3075 | 3007 | ||||
3 | A' | 2678 | 2618 | ||||
4 | A' | 1609 | 1573 | ||||
5 | A' | 1364 | 1333 | ||||
6 | A' | 1204 | 1177 | ||||
7 | A' | 921 | 900 | ||||
8 | A' | 707 | 692 | ||||
9 | A' | 417 | 407 | ||||
10 | A" | 1025 | 1002 | ||||
11 | A" | 712 | 696 | ||||
12 | A" | 357 | 349 |
A | B | C |
---|---|---|
1.86886 | 0.19750 | 0.17862 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.262 | 1.049 | 0.000 |
C2 | 0.000 | 0.781 | 0.000 |
S3 | -0.626 | -0.886 | 0.000 |
H4 | 1.393 | 2.071 | 0.000 |
H5 | -0.815 | 1.528 | 0.000 |
H6 | 0.607 | -1.456 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2898 | 2.7035 | 1.0296 | 2.1313 | 2.5900 | C2 | 1.2898 | 1.7810 | 1.8982 | 1.1056 | 2.3186 | S3 | 2.7035 | 1.7810 | 3.5803 | 2.4215 | 1.3582 | H4 | 1.0296 | 1.8982 | 3.5803 | 2.2742 | 3.6137 | H5 | 2.1313 | 1.1056 | 2.4215 | 2.2742 | 3.3060 | H6 | 2.5900 | 2.3186 | 1.3582 | 3.6137 | 3.3060 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.574 | N1 | C2 | H5 | 125.515 | |
C2 | N1 | H4 | 109.341 | C2 | S3 | H6 | 94.257 | |
S3 | C2 | H5 | 111.911 |