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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 | -286.305174 |
| Energy at 298.15K | |
| HF Energy | -286.014967 |
| Nuclear repulsion energy | 228.309764 |
| 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 | 3731 | 3540 | 30.35 | |||
| 2 | A | 3605 | 3420 | 35.61 | |||
| 3 | A | 3279 | 3111 | 10.91 | |||
| 4 | A | 3196 | 3032 | 5.90 | |||
| 5 | A | 3180 | 3017 | 11.48 | |||
| 6 | A | 3154 | 2992 | 13.55 | |||
| 7 | A | 3087 | 2928 | 15.22 | |||
| 8 | A | 1786 | 1694 | 224.26 | |||
| 9 | A | 1716 | 1628 | 37.74 | |||
| 10 | A | 1655 | 1570 | 95.21 | |||
| 11 | A | 1542 | 1463 | 14.48 | |||
| 12 | A | 1522 | 1444 | 7.61 | |||
| 13 | A | 1484 | 1408 | 14.38 | |||
| 14 | A | 1456 | 1381 | 4.21 | |||
| 15 | A | 1413 | 1340 | 81.70 | |||
| 16 | A | 1259 | 1195 | 49.74 | |||
| 17 | A | 1119 | 1062 | 4.76 | |||
| 18 | A | 1097 | 1041 | 0.33 | |||
| 19 | A | 1044 | 991 | 5.04 | |||
| 20 | A | 973 | 923 | 3.39 | |||
| 21 | A | 951 | 903 | 38.03 | |||
| 22 | A | 826 | 784 | 17.46 | |||
| 23 | A | 759 | 720 | 5.51 | |||
| 24 | A | 687 | 652 | 18.16 | |||
| 25 | A | 582 | 553 | 34.62 | |||
| 26 | A | 567 | 538 | 11.06 | |||
| 27 | A | 515 | 488 | 10.07 | |||
| 28 | A | 421 | 399 | 195.97 | |||
| 29 | A | 376 | 357 | 9.07 | |||
| 30 | A | 323 | 306 | 4.43 | |||
| 31 | A | 267 | 254 | 9.92 | |||
| 32 | A | 167 | 158 | 0.17 | |||
| 33 | A | 76 | 72 | 3.86 |
| A | B | C |
|---|---|---|
| 0.17358 | 0.11238 | 0.07241 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.671 | 0.751 | 0.252 |
| H2 | -2.630 | 0.441 | 0.329 |
| H3 | -1.405 | 1.558 | 0.795 |
| C4 | 1.674 | -0.904 | 0.263 |
| H5 | 1.492 | -1.361 | 1.240 |
| H6 | 1.553 | -1.693 | -0.483 |
| H7 | 2.701 | -0.534 | 0.234 |
| C8 | 1.057 | 1.469 | -0.275 |
| H9 | 0.332 | 2.237 | -0.523 |
| H10 | 2.101 | 1.768 | -0.295 |
| C11 | -0.748 | -0.228 | -0.035 |
| O12 | -1.066 | -1.367 | -0.346 |
| C13 | 0.696 | 0.207 | -0.002 |
| N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0107 | 1.0086 | 3.7321 | 3.9297 | 4.1115 | 4.5573 | 2.8696 | 2.6117 | 3.9444 | 1.3757 | 2.2829 | 2.4419 | H2 | 1.0107 | 1.7221 | 4.5098 | 4.5902 | 4.7652 | 5.4206 | 3.8748 | 3.5670 | 4.9525 | 2.0304 | 2.4845 | 3.3505 | H3 | 1.0086 | 1.7221 | 3.9784 | 4.1370 | 4.5773 | 4.6429 | 2.6861 | 2.2839 | 3.6773 | 2.0761 | 3.1587 | 2.6223 | C4 | 3.7321 | 4.5098 | 3.9784 | 1.0943 | 1.0924 | 1.0921 | 2.5100 | 3.5049 | 2.7626 | 2.5320 | 2.8449 | 1.5037 | H5 | 3.9297 | 4.5902 | 4.1370 | 1.0943 | 1.7559 | 1.7775 | 3.2394 | 4.1716 | 3.5380 | 2.8156 | 3.0101 | 2.1533 | H6 | 4.1115 | 4.7652 | 4.5773 | 1.0924 | 1.7559 | 1.7820 | 3.2071 | 4.1153 | 3.5091 | 2.7639 | 2.6422 | 2.1387 | H7 | 4.5573 | 5.4206 | 4.6429 | 1.0921 | 1.7775 | 1.7820 | 2.6409 | 3.7237 | 2.4371 | 3.4729 | 3.9016 | 2.1509 | C8 | 2.8696 | 3.8748 | 2.6861 | 2.5100 | 3.2394 | 3.2071 | 2.6409 | 1.0851 | 1.0859 | 2.4883 | 3.5434 | 1.3406 | H9 | 2.6117 | 3.5670 | 2.2839 | 3.5049 | 4.1716 | 4.1153 | 3.7237 | 1.0851 | 1.8441 | 2.7345 | 3.8700 | 2.1272 | H10 | 3.9444 | 4.9525 | 3.6773 | 2.7626 | 3.5380 | 3.5091 | 2.4371 | 1.0859 | 1.8441 | 3.4875 | 4.4566 | 2.1203 | C11 | 1.3757 | 2.0304 | 2.0761 | 2.5320 | 2.8156 | 2.7639 | 3.4729 | 2.4883 | 2.7345 | 3.4875 | 1.2237 | 1.5079 | O12 | 2.2829 | 2.4845 | 3.1587 | 2.8449 | 3.0101 | 2.6422 | 3.9016 | 3.5434 | 3.8700 | 4.4566 | 1.2237 | 2.3876 | C13 | 2.4419 | 3.3505 | 2.6223 | 1.5037 | 2.1533 | 2.1387 | 2.1509 | 1.3406 | 2.1272 | 2.1203 | 1.5079 | 2.3876 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | H11 | H12 | 122.755 | C1 | H11 | H13 | 115.667 | |
| C2 | C1 | C3 | 117.040 | C2 | C1 | H11 | 115.762 | |
| C3 | C1 | H11 | 120.316 | C4 | H13 | H8 | 123.785 | |
| C4 | H13 | H11 | 114.440 | O5 | C4 | N6 | 106.829 | |
| O5 | C4 | H7 | 108.775 | O5 | C4 | H13 | 110.975 | |
| N6 | C4 | H7 | 109.317 | N6 | C4 | H13 | 109.927 | |
| H7 | C4 | H13 | 110.915 | H8 | H13 | H11 | 121.644 | |
| H9 | H8 | H10 | 116.299 | H9 | H8 | H13 | 122.208 | |
| H10 | H8 | H13 | 121.456 | H12 | H11 | H13 | 121.525 |