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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 | -133.551030 |
| Energy at 298.15K | -133.556503 |
| HF Energy | -133.074228 |
| Nuclear repulsion energy | 71.403628 |
| 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 | 3733 | 3500 | 4.49 | |||
| 2 | A | 3627 | 3401 | 4.05 | |||
| 3 | A | 3340 | 3132 | 15.35 | |||
| 4 | A | 3252 | 3049 | 7.90 | |||
| 5 | A | 3237 | 3035 | 11.79 | |||
| 6 | A | 1788 | 1677 | 80.15 | |||
| 7 | A | 1707 | 1601 | 29.14 | |||
| 8 | A | 1506 | 1412 | 2.26 | |||
| 9 | A | 1375 | 1289 | 2.55 | |||
| 10 | A | 1327 | 1244 | 24.49 | |||
| 11 | A | 1106 | 1037 | 8.85 | |||
| 12 | A | 1020 | 957 | 23.30 | |||
| 13 | A | 986 | 925 | 1.82 | |||
| 14 | A | 835 | 783 | 49.09 | |||
| 15 | A | 791 | 741 | 197.54 | |||
| 16 | A | 658 | 617 | 122.49 | |||
| 17 | A | 471 | 442 | 4.12 | |||
| 18 | A | 329 | 308 | 52.10 |
| A | B | C |
|---|---|---|
| 1.86516 | 0.33354 | 0.28620 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.247 | -0.201 | 0.018 |
| C2 | 0.072 | 0.437 | -0.002 |
| N3 | -1.194 | -0.167 | -0.100 |
| H4 | 1.312 | -1.281 | 0.028 |
| H5 | 2.172 | 0.353 | 0.007 |
| H6 | 0.036 | 1.520 | -0.021 |
| H7 | -1.177 | -1.148 | 0.139 |
| H8 | -1.898 | 0.304 | 0.449 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3368 | 2.4437 | 1.0820 | 1.0785 | 2.1046 | 2.6053 | 3.2137 | C2 | 1.3368 | 1.4063 | 2.1187 | 2.1013 | 1.0838 | 2.0236 | 2.0252 | N3 | 2.4437 | 1.4063 | 2.7449 | 3.4074 | 2.0895 | 1.0100 | 1.0091 | H4 | 1.0820 | 2.1187 | 2.7449 | 1.8469 | 3.0782 | 2.4947 | 3.6039 | H5 | 1.0785 | 2.1013 | 3.4074 | 1.8469 | 2.4339 | 3.6726 | 4.0938 | H6 | 2.1046 | 1.0838 | 2.0895 | 3.0782 | 2.4339 | 2.9358 | 2.3321 | H7 | 2.6053 | 2.0236 | 1.0100 | 2.4947 | 3.6726 | 2.9358 | 1.6507 | H8 | 3.2137 | 2.0252 | 1.0091 | 3.6039 | 4.0938 | 2.3321 | 1.6507 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 125.943 | C1 | C2 | H6 | 120.430 | |
| C2 | C1 | H4 | 121.953 | C2 | C1 | H5 | 120.550 | |
| C2 | N3 | H7 | 112.717 | C2 | N3 | H8 | 112.927 | |
| N3 | C2 | H6 | 113.468 | H4 | C1 | H5 | 117.489 | |
| H7 | N3 | H8 | 109.675 |