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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -31.908123 |
| Energy at 298.15K | -31.918640 |
| HF Energy | -31.375274 |
| Nuclear repulsion energy | 79.246347 |
| 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' | 3493 | 3316 | 0.91 | |||
| 2 | A' | 3191 | 3030 | 65.15 | |||
| 3 | A' | 3173 | 3012 | 60.47 | |||
| 4 | A' | 3079 | 2923 | 7.94 | |||
| 5 | A' | 3031 | 2878 | 81.13 | |||
| 6 | A' | 1702 | 1616 | 40.75 | |||
| 7 | A' | 1537 | 1459 | 8.33 | |||
| 8 | A' | 1523 | 1446 | 3.62 | |||
| 9 | A' | 1447 | 1373 | 19.05 | |||
| 10 | A' | 1395 | 1324 | 17.59 | |||
| 11 | A' | 1234 | 1172 | 7.50 | |||
| 12 | A' | 1184 | 1125 | 30.98 | |||
| 13 | A' | 1023 | 972 | 5.94 | |||
| 14 | A' | 922 | 876 | 112.66 | |||
| 15 | A' | 841 | 798 | 0.79 | |||
| 16 | A' | 472 | 448 | 13.49 | |||
| 17 | A' | 365 | 346 | 0.18 | |||
| 18 | A' | 275 | 261 | 0.31 | |||
| 19 | A" | 3597 | 3415 | 0.08 | |||
| 20 | A" | 3188 | 3026 | 0.78 | |||
| 21 | A" | 3170 | 3009 | 21.50 | |||
| 22 | A" | 3077 | 2921 | 47.23 | |||
| 23 | A" | 1516 | 1439 | 0.03 | |||
| 24 | A" | 1513 | 1437 | 0.32 | |||
| 25 | A" | 1459 | 1385 | 19.72 | |||
| 26 | A" | 1406 | 1335 | 0.02 | |||
| 27 | A" | 1288 | 1223 | 0.00 | |||
| 28 | A" | 1070 | 1016 | 0.96 | |||
| 29 | A" | 984 | 934 | 0.80 | |||
| 30 | A" | 948 | 900 | 0.97 | |||
| 31 | A" | 399 | 379 | 8.37 | |||
| 32 | A" | 307 | 291 | 43.98 | |||
| 33 | A" | 221 | 209 | 9.05 |
| A | B | C |
|---|---|---|
| 0.27356 | 0.26195 | 0.15338 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.377 | 0.000 |
| N2 | -1.404 | -0.117 | 0.000 |
| H3 | 0.056 | 1.489 | 0.000 |
| C4 | 0.695 | -0.148 | 1.269 |
| C5 | 0.695 | -0.148 | -1.269 |
| H6 | -1.891 | 0.267 | -0.819 |
| H7 | -1.891 | 0.267 | 0.819 |
| H8 | 0.664 | -1.252 | 1.280 |
| H9 | 0.664 | -1.252 | -1.280 |
| H10 | 1.749 | 0.183 | 1.302 |
| H11 | 1.749 | 0.183 | -1.302 |
| H12 | 0.191 | 0.224 | 2.181 |
| H13 | 0.191 | 0.224 | -2.181 |
| C1 | N2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4881 | 1.1131 | 1.5395 | 1.5395 | 2.0635 | 2.0635 | 2.1755 | 2.1755 | 2.1893 | 2.1893 | 2.1944 | 2.1944 | N2 | 1.4881 | 2.1701 | 2.4531 | 2.4531 | 1.0272 | 1.0272 | 2.6835 | 2.6835 | 3.4243 | 3.4243 | 2.7228 | 2.7228 | H3 | 1.1131 | 2.1701 | 2.1677 | 2.1677 | 2.4400 | 2.4400 | 3.0854 | 3.0854 | 2.5033 | 2.5033 | 2.5246 | 2.5246 | C4 | 1.5395 | 2.4531 | 2.1677 | 2.5384 | 3.3497 | 2.6578 | 1.1044 | 2.7780 | 1.1052 | 2.7988 | 1.1064 | 3.5065 | C5 | 1.5395 | 2.4531 | 2.1677 | 2.5384 | 2.6578 | 3.3497 | 2.7780 | 1.1044 | 2.7988 | 1.1052 | 3.5065 | 1.1064 | H6 | 2.0635 | 1.0272 | 2.4400 | 3.3497 | 2.6578 | 1.6373 | 3.6384 | 3.0078 | 4.2137 | 3.6730 | 3.6512 | 2.4880 | H7 | 2.0635 | 1.0272 | 2.4400 | 2.6578 | 3.3497 | 1.6373 | 3.0078 | 3.6384 | 3.6730 | 4.2137 | 2.4880 | 3.6512 | H8 | 2.1755 | 2.6835 | 3.0854 | 1.1044 | 2.7780 | 3.6384 | 3.0078 | 2.5598 | 1.7996 | 3.1473 | 1.7927 | 3.7919 | H9 | 2.1755 | 2.6835 | 3.0854 | 2.7780 | 1.1044 | 3.0078 | 3.6384 | 2.5598 | 3.1473 | 1.7996 | 3.7919 | 1.7927 | H10 | 2.1893 | 3.4243 | 2.5033 | 1.1052 | 2.7988 | 4.2137 | 3.6730 | 1.7996 | 3.1473 | 2.6047 | 1.7894 | 3.8161 | H11 | 2.1893 | 3.4243 | 2.5033 | 2.7988 | 1.1052 | 3.6730 | 4.2137 | 3.1473 | 1.7996 | 2.6047 | 3.8161 | 1.7894 | H12 | 2.1944 | 2.7228 | 2.5246 | 1.1064 | 3.5065 | 3.6512 | 2.4880 | 1.7927 | 3.7919 | 1.7894 | 3.8161 | 4.3615 | H13 | 2.1944 | 2.7228 | 2.5246 | 3.5065 | 1.1064 | 2.4880 | 3.6512 | 3.7919 | 1.7927 | 3.8161 | 1.7894 | 4.3615 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 108.866 | C1 | N2 | H7 | 108.866 | |
| C1 | C4 | H8 | 109.641 | C1 | C4 | H10 | 110.672 | |
| C1 | C4 | H12 | 111.008 | C1 | C5 | H9 | 109.641 | |
| C1 | C5 | H11 | 110.672 | C1 | C5 | H13 | 111.008 | |
| N2 | C1 | H3 | 112.276 | N2 | C1 | C4 | 108.223 | |
| N2 | C1 | C5 | 108.223 | H3 | C1 | C4 | 108.543 | |
| H3 | C1 | C5 | 108.543 | C4 | C1 | C5 | 111.055 | |
| H6 | N2 | H7 | 105.691 | H8 | C4 | H10 | 109.066 | |
| H8 | C4 | H12 | 108.368 | H9 | C5 | H11 | 109.066 | |
| H9 | C5 | H13 | 108.368 | H10 | C4 | H12 | 108.024 | |
| H11 | C5 | H13 | 108.024 |
Electronic state