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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 | -213.018092 |
| Energy at 298.15K | -213.031040 |
| HF Energy | -212.320521 |
| Nuclear repulsion energy | 200.106011 |
| 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' | 3473 | 3275 | 1.28 | |||
| 2 | A' | 3207 | 3024 | 35.88 | |||
| 3 | A' | 3183 | 3002 | 60.85 | |||
| 4 | A' | 3176 | 2995 | 2.17 | |||
| 5 | A' | 3097 | 2921 | 2.56 | |||
| 6 | A' | 3084 | 2908 | 19.35 | |||
| 7 | A' | 1718 | 1620 | 33.15 | |||
| 8 | A' | 1578 | 1488 | 8.87 | |||
| 9 | A' | 1561 | 1472 | 2.37 | |||
| 10 | A' | 1545 | 1457 | 0.12 | |||
| 11 | A' | 1479 | 1394 | 5.03 | |||
| 12 | A' | 1451 | 1368 | 15.19 | |||
| 13 | A' | 1338 | 1262 | 14.70 | |||
| 14 | A' | 1301 | 1227 | 30.91 | |||
| 15 | A' | 1097 | 1034 | 14.09 | |||
| 16 | A' | 999 | 942 | 10.34 | |||
| 17 | A' | 959 | 904 | 22.75 | |||
| 18 | A' | 942 | 888 | 114.75 | |||
| 19 | A' | 770 | 727 | 1.58 | |||
| 20 | A' | 462 | 436 | 9.41 | |||
| 21 | A' | 431 | 407 | 0.08 | |||
| 22 | A' | 350 | 330 | 1.34 | |||
| 23 | A' | 295 | 278 | 0.01 | |||
| 24 | A" | 3575 | 3371 | 0.35 | |||
| 25 | A" | 3203 | 3020 | 0.84 | |||
| 26 | A" | 3179 | 2998 | 29.55 | |||
| 27 | A" | 3173 | 2992 | 13.72 | |||
| 28 | A" | 3094 | 2917 | 32.09 | |||
| 29 | A" | 1569 | 1479 | 6.09 | |||
| 30 | A" | 1550 | 1461 | 0.06 | |||
| 31 | A" | 1541 | 1453 | 0.04 | |||
| 32 | A" | 1457 | 1374 | 15.03 | |||
| 33 | A" | 1402 | 1322 | 0.39 | |||
| 34 | A" | 1169 | 1102 | 1.85 | |||
| 35 | A" | 1047 | 987 | 0.83 | |||
| 36 | A" | 989 | 932 | 0.05 | |||
| 37 | A" | 974 | 918 | 0.46 | |||
| 38 | A" | 464 | 438 | 7.21 | |||
| 39 | A" | 358 | 338 | 8.98 | |||
| 40 | A" | 320 | 301 | 29.47 | |||
| 41 | A" | 304 | 286 | 7.97 | |||
| 42 | A" | 236 | 222 | 4.59 |
| A | B | C |
|---|---|---|
| 0.15421 | 0.15346 | 0.15034 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.011 | 0.013 | 0.000 |
| N2 | -0.544 | 1.381 | 0.000 |
| C3 | 1.522 | -0.024 | 0.000 |
| C4 | -0.544 | -0.681 | 1.249 |
| C5 | -0.544 | -0.681 | -1.249 |
| H6 | -0.196 | 1.882 | -0.818 |
| H7 | -0.196 | 1.882 | 0.818 |
| H8 | 1.903 | -1.052 | 0.000 |
| H9 | 1.915 | 0.485 | -0.888 |
| H10 | 1.915 | 0.485 | 0.888 |
| H11 | -0.184 | -0.178 | 2.154 |
| H12 | -0.184 | -0.178 | -2.154 |
| H13 | -1.637 | -0.653 | 1.252 |
| H14 | -0.212 | -1.724 | 1.286 |
| H15 | -1.637 | -0.653 | -1.252 |
| H16 | -0.212 | -1.724 | -1.286 |
| C1 | N2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4680 | 1.5332 | 1.5253 | 1.5253 | 2.0480 | 2.0480 | 2.1897 | 2.1724 | 2.1724 | 2.1690 | 2.1690 | 2.1581 | 2.1707 | 2.1581 | 2.1707 | N2 | 1.4680 | 2.4986 | 2.4107 | 2.4107 | 1.0201 | 1.0201 | 3.4503 | 2.7639 | 2.7639 | 2.6827 | 2.6827 | 2.6265 | 3.3768 | 2.6265 | 3.3768 | C3 | 1.5332 | 2.4986 | 2.5023 | 2.5023 | 2.6932 | 2.6932 | 1.0960 | 1.0961 | 1.0961 | 2.7516 | 2.7516 | 3.4562 | 2.7480 | 3.4562 | 2.7480 | C4 | 1.5253 | 2.4107 | 2.5023 | 2.4977 | 3.3106 | 2.6221 | 2.7720 | 3.4602 | 2.7457 | 1.0964 | 3.4584 | 1.0934 | 1.0948 | 2.7296 | 2.7611 | C5 | 1.5253 | 2.4107 | 2.5023 | 2.4977 | 2.6221 | 3.3106 | 2.7720 | 2.7457 | 3.4602 | 3.4584 | 1.0964 | 2.7296 | 2.7611 | 1.0934 | 1.0948 | H6 | 2.0480 | 1.0201 | 2.6932 | 3.3106 | 2.6221 | 1.6354 | 3.6986 | 2.5326 | 3.0525 | 3.6152 | 2.4547 | 3.5756 | 4.1745 | 2.9478 | 3.6358 | H7 | 2.0480 | 1.0201 | 2.6932 | 2.6221 | 3.3106 | 1.6354 | 3.6986 | 3.0525 | 2.5326 | 2.4547 | 3.6152 | 2.9478 | 3.6358 | 3.5756 | 4.1745 | H8 | 2.1897 | 3.4503 | 1.0960 | 2.7720 | 2.7720 | 3.6986 | 3.6986 | 1.7747 | 1.7747 | 3.1232 | 3.1232 | 3.7759 | 2.5648 | 3.7759 | 2.5648 | H9 | 2.1724 | 2.7639 | 1.0961 | 3.4602 | 2.7457 | 2.5326 | 3.0525 | 1.7747 | 1.7754 | 3.7541 | 2.5389 | 4.3004 | 3.7590 | 3.7480 | 3.0924 | H10 | 2.1724 | 2.7639 | 1.0961 | 2.7457 | 3.4602 | 3.0525 | 2.5326 | 1.7747 | 1.7754 | 2.5389 | 3.7541 | 3.7480 | 3.0924 | 4.3004 | 3.7590 | H11 | 2.1690 | 2.6827 | 2.7516 | 1.0964 | 3.4584 | 3.6152 | 2.4547 | 3.1232 | 3.7541 | 2.5389 | 4.3072 | 1.7754 | 1.7730 | 3.7334 | 3.7714 | H12 | 2.1690 | 2.6827 | 2.7516 | 3.4584 | 1.0964 | 2.4547 | 3.6152 | 3.1232 | 2.5389 | 3.7541 | 4.3072 | 3.7334 | 3.7714 | 1.7754 | 1.7730 | H13 | 2.1581 | 2.6265 | 3.4562 | 1.0934 | 2.7296 | 3.5756 | 2.9478 | 3.7759 | 4.3004 | 3.7480 | 1.7754 | 3.7334 | 1.7829 | 2.5042 | 3.1017 | H14 | 2.1707 | 3.3768 | 2.7480 | 1.0948 | 2.7611 | 4.1745 | 3.6358 | 2.5648 | 3.7590 | 3.0924 | 1.7730 | 3.7714 | 1.7829 | 3.1017 | 2.5725 | H15 | 2.1581 | 2.6265 | 3.4562 | 2.7296 | 1.0934 | 2.9478 | 3.5756 | 3.7759 | 3.7480 | 4.3004 | 3.7334 | 1.7754 | 2.5042 | 3.1017 | 1.7829 | H16 | 2.1707 | 3.3768 | 2.7480 | 2.7611 | 1.0948 | 3.6358 | 4.1745 | 2.5648 | 3.0924 | 3.7590 | 3.7714 | 1.7730 | 3.1017 | 2.5725 | 1.7829 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.479 | C1 | N2 | H7 | 109.479 | |
| C1 | C3 | H8 | 111.701 | C1 | C3 | H9 | 110.317 | |
| C1 | C3 | H10 | 110.317 | C1 | C4 | H11 | 110.578 | |
| C1 | C4 | H13 | 109.896 | C1 | C4 | H14 | 110.819 | |
| C1 | C5 | H12 | 110.578 | C1 | C5 | H15 | 109.896 | |
| N2 | C1 | C3 | 112.703 | N2 | C1 | C4 | 107.277 | |
| N2 | C1 | C5 | 107.277 | C3 | C1 | C4 | 109.795 | |
| C3 | C1 | C5 | 109.795 | C4 | C1 | C5 | 109.922 | |
| H6 | N2 | H7 | 106.568 | H8 | C3 | H9 | 108.115 | |
| H8 | C3 | H10 | 108.115 | H9 | C3 | H10 | 108.167 | |
| H11 | C4 | H13 | 108.330 | H11 | C4 | H14 | 108.025 | |
| H12 | C5 | H15 | 108.330 | H13 | C4 | H14 | 109.128 |