| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -602.454000 |
| Energy at 298.15K | -602.461935 |
| HF Energy | -601.681748 |
| Nuclear repulsion energy | 225.560124 |
| 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 | 3783 | 3595 | 73.03 | |||
| 2 | A | 3648 | 3466 | 7.81 | |||
| 3 | A | 3635 | 3454 | 30.51 | |||
| 4 | A | 3624 | 3444 | 93.02 | |||
| 5 | A | 3540 | 3364 | 1.76 | |||
| 6 | A | 1765 | 1677 | 44.27 | |||
| 7 | A | 1671 | 1588 | 225.37 | |||
| 8 | A | 1566 | 1488 | 202.06 | |||
| 9 | A | 1490 | 1416 | 46.25 | |||
| 10 | A | 1353 | 1285 | 3.54 | |||
| 11 | A | 1342 | 1275 | 287.58 | |||
| 12 | A | 1220 | 1159 | 40.92 | |||
| 13 | A | 1058 | 1006 | 71.84 | |||
| 14 | A | 978 | 930 | 111.22 | |||
| 15 | A | 858 | 816 | 48.61 | |||
| 16 | A | 677 | 644 | 15.42 | |||
| 17 | A | 606 | 575 | 10.19 | |||
| 18 | A | 545 | 518 | 28.69 | |||
| 19 | A | 520 | 494 | 17.44 | |||
| 20 | A | 439 | 418 | 286.80 | |||
| 21 | A | 399 | 379 | 77.04 | |||
| 22 | A | 312 | 297 | 58.78 | |||
| 23 | A | 286 | 272 | 12.75 | |||
| 24 | A | 120 | 114 | 33.72 |
| A | B | C |
|---|---|---|
| 0.30317 | 0.08718 | 0.06863 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.608 | -1.683 | 0.033 |
| N2 | -0.853 | -0.710 | -0.076 |
| S3 | 1.759 | -0.345 | 0.015 |
| C4 | 0.176 | 0.182 | -0.017 |
| H5 | -1.186 | 1.699 | -0.045 |
| H6 | 0.503 | 2.178 | -0.012 |
| N7 | -0.206 | 1.469 | 0.000 |
| H8 | -2.572 | -0.585 | 0.910 |
| H9 | -2.714 | -0.639 | -0.736 |
| N10 | -2.173 | -0.266 | 0.035 |
| H1 | N2 | S3 | C4 | H5 | H6 | N7 | H8 | H9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0093 | 2.7192 | 2.0233 | 3.4318 | 4.0172 | 3.1777 | 2.4149 | 2.4730 | 2.1111 | N2 | 1.0093 | 2.6396 | 1.3631 | 2.4321 | 3.1908 | 2.2745 | 1.9856 | 1.9749 | 1.3967 | S3 | 2.7192 | 2.6396 | 1.6690 | 3.5853 | 2.8178 | 2.6749 | 4.4294 | 4.5448 | 3.9332 | C4 | 2.0233 | 1.3631 | 1.6690 | 2.0389 | 2.0222 | 1.3431 | 2.9998 | 3.0885 | 2.3919 | H5 | 3.4318 | 2.4321 | 3.5853 | 2.0389 | 1.7556 | 1.0070 | 2.8376 | 2.8768 | 2.2008 | H6 | 4.0172 | 3.1908 | 2.8178 | 2.0222 | 1.7556 | 1.0025 | 4.2354 | 4.3359 | 3.6243 | N7 | 3.1777 | 2.2745 | 2.6749 | 1.3431 | 1.0070 | 1.0025 | 3.2627 | 3.3571 | 2.6231 | H8 | 2.4149 | 1.9856 | 4.4294 | 2.9998 | 2.8376 | 4.2354 | 3.2627 | 1.6529 | 1.0137 | H9 | 2.4730 | 1.9749 | 4.5448 | 3.0885 | 2.8768 | 4.3359 | 3.3571 | 1.6529 | 1.0120 | N10 | 2.1111 | 1.3967 | 3.9332 | 2.3919 | 2.2008 | 3.6243 | 2.6231 | 1.0137 | 1.0120 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | C4 | 116.246 | H1 | N2 | N10 | 121.831 | |
| N2 | C4 | S3 | 120.712 | N2 | C4 | N7 | 114.377 | |
| N2 | N10 | H8 | 109.907 | N2 | N10 | H9 | 109.103 | |
| S3 | C4 | N7 | 124.909 | C4 | N2 | N10 | 120.139 | |
| C4 | N7 | H5 | 119.672 | C4 | N7 | H6 | 118.392 | |
| H5 | N7 | H6 | 121.774 | H8 | N10 | H9 | 109.363 |