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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -173.895044 |
| Energy at 298.15K | -173.905776 |
| HF Energy | -173.302151 |
| Nuclear repulsion energy | 138.899822 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3122 | 2967 | 54.42 | |||
| 2 | A1 | 2979 | 2831 | 166.86 | |||
| 3 | A1 | 1544 | 1468 | 31.65 | |||
| 4 | A1 | 1519 | 1443 | 1.30 | |||
| 5 | A1 | 1234 | 1173 | 21.12 | |||
| 6 | A1 | 865 | 822 | 24.82 | |||
| 7 | A1 | 391 | 372 | 9.06 | |||
| 8 | A2 | 3172 | 3014 | 0.00 | |||
| 9 | A2 | 1525 | 1449 | 0.00 | |||
| 10 | A2 | 1084 | 1030 | 0.00 | |||
| 11 | A2 | 242 | 230 | 0.00 | |||
| 12 | E | 3175 | 3017 | 39.64 | |||
| 12 | E | 3175 | 3017 | 39.64 | |||
| 13 | E | 3120 | 2965 | 26.41 | |||
| 13 | E | 3120 | 2965 | 26.41 | |||
| 14 | E | 2970 | 2822 | 42.92 | |||
| 14 | E | 2970 | 2822 | 42.92 | |||
| 15 | E | 1548 | 1471 | 10.99 | |||
| 15 | E | 1548 | 1471 | 10.99 | |||
| 16 | E | 1521 | 1445 | 8.78 | |||
| 16 | E | 1521 | 1445 | 8.78 | |||
| 17 | E | 1478 | 1405 | 0.00 | |||
| 17 | E | 1478 | 1405 | 0.00 | |||
| 18 | E | 1332 | 1266 | 11.82 | |||
| 18 | E | 1332 | 1266 | 11.82 | |||
| 19 | E | 1143 | 1086 | 8.05 | |||
| 19 | E | 1143 | 1086 | 8.05 | |||
| 20 | E | 1088 | 1033 | 18.28 | |||
| 20 | E | 1088 | 1033 | 18.28 | |||
| 21 | E | 434 | 412 | 0.02 | |||
| 21 | E | 434 | 412 | 0.02 | |||
| 22 | E | 292 | 277 | 0.71 | |||
| 22 | E | 292 | 277 | 0.71 |
| A | B | C |
|---|---|---|
| 0.29272 | 0.29272 | 0.16700 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.398 |
| C2 | 0.000 | 1.374 | -0.065 |
| C3 | 1.190 | -0.687 | -0.065 |
| C4 | -1.190 | -0.687 | -0.065 |
| H5 | 0.000 | 1.456 | -1.168 |
| H6 | 1.261 | -0.728 | -1.168 |
| H7 | -1.261 | -0.728 | -1.168 |
| H8 | -0.885 | 1.888 | 0.316 |
| H9 | 0.885 | 1.888 | 0.316 |
| H10 | 2.078 | -0.178 | 0.316 |
| H11 | 1.193 | -1.711 | 0.316 |
| H12 | -1.193 | -1.711 | 0.316 |
| H13 | -2.078 | -0.178 | 0.316 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4498 | 1.4498 | 1.4498 | 2.1382 | 2.1382 | 2.1382 | 2.0873 | 2.0873 | 2.0873 | 2.0873 | 2.0873 | 2.0873 | C2 | 1.4498 | 2.3797 | 2.3797 | 1.1064 | 2.6877 | 2.6877 | 1.0925 | 1.0925 | 2.6212 | 3.3292 | 3.3292 | 2.6212 | C3 | 1.4498 | 2.3797 | 2.3797 | 2.6877 | 1.1064 | 2.6877 | 3.3292 | 2.6212 | 1.0925 | 1.0925 | 2.6212 | 3.3292 | C4 | 1.4498 | 2.3797 | 2.3797 | 2.6877 | 2.6877 | 1.1064 | 2.6212 | 3.3292 | 3.3292 | 2.6212 | 1.0925 | 1.0925 | H5 | 2.1382 | 1.1064 | 2.6877 | 2.6877 | 2.5212 | 2.5212 | 1.7815 | 1.7815 | 3.0312 | 3.6949 | 3.6949 | 3.0312 | H6 | 2.1382 | 2.6877 | 1.1064 | 2.6877 | 2.5212 | 2.5212 | 3.6949 | 3.0312 | 1.7815 | 1.7815 | 3.0312 | 3.6949 | H7 | 2.1382 | 2.6877 | 2.6877 | 1.1064 | 2.5212 | 2.5212 | 3.0312 | 3.6949 | 3.6949 | 3.0312 | 1.7815 | 1.7815 | H8 | 2.0873 | 1.0925 | 3.3292 | 2.6212 | 1.7815 | 3.6949 | 3.0312 | 1.7706 | 3.6125 | 4.1562 | 3.6125 | 2.3856 | H9 | 2.0873 | 1.0925 | 2.6212 | 3.3292 | 1.7815 | 3.0312 | 3.6949 | 1.7706 | 2.3856 | 3.6125 | 4.1562 | 3.6125 | H10 | 2.0873 | 2.6212 | 1.0925 | 3.3292 | 3.0312 | 1.7815 | 3.6949 | 3.6125 | 2.3856 | 1.7706 | 3.6125 | 4.1562 | H11 | 2.0873 | 3.3292 | 1.0925 | 2.6212 | 3.6949 | 1.7815 | 3.0312 | 4.1562 | 3.6125 | 1.7706 | 2.3856 | 3.6125 | H12 | 2.0873 | 3.3292 | 2.6212 | 1.0925 | 3.6949 | 3.0312 | 1.7815 | 3.6125 | 4.1562 | 3.6125 | 2.3856 | 1.7706 | H13 | 2.0873 | 2.6212 | 3.3292 | 1.0925 | 3.0312 | 3.6949 | 1.7815 | 2.3856 | 3.6125 | 4.1562 | 3.6125 | 1.7706 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.854 | N1 | C2 | H8 | 109.578 | |
| N1 | C2 | H9 | 109.578 | N1 | C3 | H6 | 112.854 | |
| N1 | C3 | H10 | 109.578 | N1 | C3 | H11 | 109.578 | |
| N1 | C4 | H7 | 112.854 | N1 | C4 | H12 | 109.578 | |
| N1 | C4 | H13 | 109.578 | C2 | N1 | C3 | 110.310 | |
| C2 | N1 | C4 | 110.310 | C3 | N1 | C4 | 110.310 | |
| H5 | C2 | H8 | 108.227 | H5 | C2 | H9 | 108.227 | |
| H6 | C3 | H10 | 108.227 | H6 | C3 | H11 | 108.227 | |
| H7 | C4 | H12 | 108.227 | H7 | C4 | H13 | 108.227 | |
| H8 | C2 | H9 | 108.262 | H10 | C3 | H11 | 108.262 | |
| H12 | C4 | H13 | 108.262 |