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 | -492.080123 |
Energy at 298.15K | -492.083817 |
HF Energy | -491.604794 |
Nuclear repulsion energy | 94.043066 |
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' | 3548 | 3318 | 1.96 | |||
2 | A' | 3151 | 2947 | 24.14 | |||
3 | A' | 2768 | 2589 | 0.04 | |||
4 | A' | 1708 | 1597 | 140.99 | |||
5 | A' | 1445 | 1352 | 19.18 | |||
6 | A' | 1244 | 1164 | 21.94 | |||
7 | A' | 958 | 896 | 49.14 | |||
8 | A' | 728 | 681 | 69.03 | |||
9 | A' | 441 | 413 | 19.33 | |||
10 | A" | 1082 | 1012 | 3.43 | |||
11 | A" | 742 | 694 | 80.16 | |||
12 | A" | 347 | 324 | 38.27 |
A | B | C |
---|---|---|
1.93185 | 0.20116 | 0.18219 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.234 | 1.051 | 0.000 |
C2 | 0.000 | 0.778 | 0.000 |
S3 | -0.612 | -0.885 | 0.000 |
H4 | 1.357 | 2.061 | 0.000 |
H5 | -0.808 | 1.508 | 0.000 |
H6 | 0.608 | -1.440 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2643 | 2.6755 | 1.0165 | 2.0927 | 2.5689 | C2 | 1.2643 | 1.7714 | 1.8673 | 1.0892 | 2.2993 | S3 | 2.6755 | 1.7714 | 3.5427 | 2.4005 | 1.3405 | H4 | 1.0165 | 1.8673 | 3.5427 | 2.2342 | 3.5797 | H5 | 2.0927 | 1.0892 | 2.4005 | 2.2342 | 3.2702 | H6 | 2.5689 | 2.2993 | 1.3405 | 3.5797 | 3.2702 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.733 | N1 | C2 | H5 | 125.384 | |
C2 | N1 | H4 | 109.431 | C2 | S3 | H6 | 94.249 | |
S3 | C2 | H5 | 111.883 |