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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 | -285.840687 |
| Energy at 298.15K | -285.850213 |
| HF Energy | -284.938167 |
| Nuclear repulsion energy | 239.893685 |
| 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 | 3670 | 3488 | 33.26 | |||
| 2 | A | 3179 | 3021 | 21.12 | |||
| 3 | A | 3168 | 3011 | 11.74 | |||
| 4 | A | 3140 | 2984 | 30.95 | |||
| 5 | A | 3108 | 2954 | 18.99 | |||
| 6 | A | 3094 | 2940 | 11.95 | |||
| 7 | A | 3053 | 2901 | 62.85 | |||
| 8 | A | 1831 | 1740 | 400.37 | |||
| 9 | A | 1571 | 1493 | 2.32 | |||
| 10 | A | 1537 | 1460 | 9.82 | |||
| 11 | A | 1507 | 1433 | 6.36 | |||
| 12 | A | 1469 | 1396 | 37.66 | |||
| 13 | A | 1391 | 1322 | 8.42 | |||
| 14 | A | 1369 | 1301 | 12.53 | |||
| 15 | A | 1332 | 1265 | 42.29 | |||
| 16 | A | 1289 | 1225 | 57.16 | |||
| 17 | A | 1272 | 1208 | 27.35 | |||
| 18 | A | 1233 | 1172 | 2.09 | |||
| 19 | A | 1210 | 1150 | 5.90 | |||
| 20 | A | 1114 | 1059 | 4.35 | |||
| 21 | A | 1106 | 1051 | 12.25 | |||
| 22 | A | 1026 | 975 | 14.02 | |||
| 23 | A | 950 | 903 | 0.43 | |||
| 24 | A | 929 | 883 | 1.81 | |||
| 25 | A | 911 | 866 | 4.74 | |||
| 26 | A | 835 | 793 | 5.88 | |||
| 27 | A | 704 | 669 | 15.22 | |||
| 28 | A | 642 | 610 | 17.80 | |||
| 29 | A | 568 | 540 | 51.78 | |||
| 30 | A | 502 | 477 | 72.51 | |||
| 31 | A | 469 | 446 | 10.47 | |||
| 32 | A | 225 | 214 | 5.39 | |||
| 33 | A | 145 | 138 | 2.29 |
| A | B | C |
|---|---|---|
| 0.24102 | 0.11512 | 0.08286 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.078 | -1.092 | -0.084 |
| C2 | 0.903 | 0.000 | -0.011 |
| C3 | -0.009 | 1.214 | 0.152 |
| C4 | -1.402 | 0.691 | -0.208 |
| C5 | -1.326 | -0.805 | 0.148 |
| O6 | 2.120 | -0.013 | -0.041 |
| H7 | 0.475 | -2.017 | -0.027 |
| H8 | 0.054 | 1.542 | 1.195 |
| H9 | 0.342 | 2.034 | -0.476 |
| H10 | -2.210 | 1.196 | 0.327 |
| H11 | -1.580 | 0.801 | -1.281 |
| H12 | -1.612 | -0.986 | 1.192 |
| H13 | -1.965 | -1.416 | -0.495 |
| N1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.3715 | 2.3197 | 2.3203 | 1.4515 | 2.3105 | 1.0084 | 2.9287 | 3.1618 | 3.2610 | 2.7861 | 2.1203 | 2.1088 | C2 | 1.3715 | 1.5271 | 2.4150 | 2.3760 | 1.2171 | 2.0624 | 2.1337 | 2.1608 | 3.3516 | 2.9019 | 2.9574 | 3.2359 | C3 | 2.3197 | 1.5271 | 1.5308 | 2.4105 | 2.4651 | 3.2720 | 1.0956 | 1.0911 | 2.2073 | 2.1653 | 2.9136 | 3.3409 | C4 | 2.3203 | 2.4150 | 1.5308 | 1.5392 | 3.5958 | 3.3000 | 2.1939 | 2.2177 | 1.0917 | 1.0932 | 2.1941 | 2.1997 | C5 | 1.4515 | 2.3760 | 2.4105 | 1.5392 | 3.5413 | 2.1782 | 2.9174 | 3.3514 | 2.1943 | 2.1641 | 1.0981 | 1.0931 | O6 | 2.3105 | 1.2171 | 2.4651 | 3.5958 | 3.5413 | 2.5928 | 2.8665 | 2.7464 | 4.5102 | 3.9859 | 4.0492 | 4.3434 | H7 | 1.0084 | 2.0624 | 3.2720 | 3.3000 | 2.1782 | 2.5928 | 3.7868 | 4.0783 | 4.2017 | 3.7062 | 2.6281 | 2.5565 | H8 | 2.9287 | 2.1337 | 1.0956 | 2.1939 | 2.9174 | 2.8665 | 3.7868 | 1.7659 | 2.4490 | 3.0574 | 3.0273 | 3.9605 | H9 | 3.1618 | 2.1608 | 1.0911 | 2.2177 | 3.3514 | 2.7464 | 4.0783 | 1.7659 | 2.8029 | 2.4207 | 3.9648 | 4.1506 | H10 | 3.2610 | 3.3516 | 2.2073 | 1.0917 | 2.1943 | 4.5102 | 4.2017 | 2.4490 | 2.8029 | 1.7707 | 2.4217 | 2.7489 | H11 | 2.7861 | 2.9019 | 2.1653 | 1.0932 | 2.1641 | 3.9859 | 3.7062 | 3.0574 | 2.4207 | 1.7707 | 3.0510 | 2.3836 | H12 | 2.1203 | 2.9574 | 2.9136 | 2.1941 | 1.0981 | 4.0492 | 2.6281 | 3.0273 | 3.9648 | 2.4217 | 3.0510 | 1.7771 | H13 | 2.1088 | 3.2359 | 3.3409 | 2.1997 | 1.0931 | 4.3434 | 2.5565 | 3.9605 | 4.1506 | 2.7489 | 2.3836 | 1.7771 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | C3 | 106.190 | N1 | C2 | O6 | 126.292 | |
| N1 | C5 | C4 | 101.720 | N1 | C5 | H12 | 111.780 | |
| N1 | C5 | H13 | 111.150 | C2 | N1 | C5 | 114.596 | |
| C2 | N1 | H7 | 119.353 | C2 | C3 | C4 | 104.321 | |
| C2 | C3 | H8 | 107.748 | C2 | C3 | H9 | 110.125 | |
| C3 | C2 | O6 | 127.501 | C3 | C4 | C5 | 103.472 | |
| C3 | C4 | H10 | 113.577 | C3 | C4 | H11 | 110.102 | |
| C4 | C3 | H8 | 112.233 | C4 | C3 | H9 | 114.487 | |
| C4 | C5 | H12 | 111.499 | C4 | C5 | H13 | 112.258 | |
| C5 | N1 | H7 | 123.618 | C5 | C4 | H10 | 111.903 | |
| C5 | C4 | H11 | 109.423 | H8 | C3 | H9 | 107.721 | |
| H10 | C4 | H11 | 108.272 | H12 | C5 | H13 | 108.388 |