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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -603.162246 |
Energy at 298.15K | |
HF Energy | -602.909586 |
Nuclear repulsion energy | 224.673416 |
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 | 3714 | 3524 | 46.92 | |||
2 | A | 3645 | 3458 | 61.36 | |||
3 | A | 3586 | 3402 | 27.54 | |||
4 | A | 3578 | 3394 | 2.32 | |||
5 | A | 3477 | 3299 | 1.09 | |||
6 | A | 1731 | 1642 | 16.08 | |||
7 | A | 1674 | 1588 | 161.36 | |||
8 | A | 1539 | 1460 | 217.78 | |||
9 | A | 1472 | 1396 | 92.05 | |||
10 | A | 1341 | 1272 | 2.15 | |||
11 | A | 1322 | 1255 | 157.84 | |||
12 | A | 1216 | 1153 | 10.65 | |||
13 | A | 1070 | 1015 | 38.26 | |||
14 | A | 910 | 864 | 157.71 | |||
15 | A | 828 | 786 | 17.53 | |||
16 | A | 668 | 634 | 38.77 | |||
17 | A | 615 | 584 | 208.11 | |||
18 | A | 561 | 533 | 56.18 | |||
19 | A | 511 | 484 | 20.98 | |||
20 | A | 416 | 395 | 92.18 | |||
21 | A | 398 | 377 | 28.01 | |||
22 | A | 339 | 322 | 84.38 | |||
23 | A | 284 | 270 | 28.36 | |||
24 | A | 126 | 120 | 9.67 |
A | B | C |
---|---|---|
0.29503 | 0.08663 | 0.06804 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.767 | -1.378 | -0.741 |
N2 | 0.905 | -0.729 | 0.034 |
S3 | -1.732 | -0.419 | 0.047 |
C4 | -0.154 | 0.172 | -0.020 |
H5 | 0.651 | 1.939 | 0.594 |
H6 | -0.822 | 2.003 | -0.133 |
N7 | 0.081 | 1.532 | -0.149 |
H8 | 2.856 | -1.063 | 0.173 |
H9 | 2.425 | 0.399 | 0.692 |
N10 | 2.266 | -0.264 | -0.059 |
H1 | N2 | S3 | C4 | H5 | H6 | N7 | H8 | H9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0196 | 2.7904 | 1.9417 | 3.5769 | 3.7843 | 3.0479 | 2.3024 | 2.8214 | 1.9878 | N2 | 1.0196 | 2.6556 | 1.3919 | 2.7380 | 3.2364 | 2.4141 | 1.9845 | 2.0043 | 1.4408 | S3 | 2.7904 | 2.6556 | 1.6863 | 3.3965 | 2.5935 | 2.6711 | 4.6353 | 4.2860 | 4.0024 | C4 | 1.9417 | 1.3919 | 1.6863 | 2.0362 | 1.9520 | 1.3867 | 3.2598 | 2.6856 | 2.4593 | H5 | 3.5769 | 2.7380 | 3.3965 | 2.0362 | 1.6438 | 1.0207 | 3.7485 | 2.3515 | 2.8083 | H6 | 3.7843 | 3.2364 | 2.5935 | 1.9520 | 1.6438 | 1.0182 | 4.7981 | 3.7146 | 3.8311 | N7 | 3.0479 | 2.4141 | 2.6711 | 1.3867 | 1.0207 | 1.0182 | 3.8135 | 2.7364 | 2.8299 | H8 | 2.3024 | 1.9845 | 4.6353 | 3.2598 | 3.7485 | 4.7981 | 3.8135 | 1.6100 | 1.0203 | H9 | 2.8214 | 2.0043 | 4.2860 | 2.6856 | 2.3515 | 3.7146 | 2.7364 | 1.6100 | 1.0146 | N10 | 1.9878 | 1.4408 | 4.0024 | 2.4593 | 2.8083 | 3.8311 | 2.8299 | 1.0203 | 1.0146 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | C4 | 106.230 | H1 | N2 | N10 | 106.527 | |
N2 | C4 | S3 | 118.936 | N2 | C4 | N7 | 120.639 | |
N2 | N10 | H8 | 106.220 | N2 | N10 | H9 | 108.175 | |
S3 | C4 | N7 | 120.416 | C4 | N2 | N10 | 120.482 | |
C4 | N7 | H5 | 114.663 | C4 | N7 | H6 | 107.535 | |
H5 | N7 | H6 | 107.456 | H8 | N10 | H9 | 104.597 |