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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 | -173.867309 |
| Energy at 298.15K | -173.878033 |
| HF Energy | -173.268211 |
| Nuclear repulsion energy | 138.575343 |
| 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 | 3141 | 2949 | 49.63 | |||
| 2 | A1 | 3016 | 2830 | 136.15 | |||
| 3 | A1 | 1565 | 1469 | 20.45 | |||
| 4 | A1 | 1539 | 1444 | 0.05 | |||
| 5 | A1 | 1254 | 1177 | 16.36 | |||
| 6 | A1 | 870 | 817 | 19.68 | |||
| 7 | A1 | 383 | 359 | 9.91 | |||
| 8 | A2 | 3183 | 2987 | 0.00 | |||
| 9 | A2 | 1551 | 1456 | 0.00 | |||
| 10 | A2 | 1095 | 1027 | 0.00 | |||
| 11 | A2 | 254 | 239 | 0.00 | |||
| 12 | E | 3187 | 2991 | 41.88 | |||
| 12 | E | 3187 | 2991 | 41.88 | |||
| 13 | E | 3138 | 2945 | 26.27 | |||
| 13 | E | 3138 | 2945 | 26.27 | |||
| 14 | E | 3006 | 2821 | 33.26 | |||
| 14 | E | 3006 | 2821 | 33.26 | |||
| 15 | E | 1571 | 1474 | 7.17 | |||
| 15 | E | 1571 | 1474 | 7.17 | |||
| 16 | E | 1543 | 1448 | 8.41 | |||
| 16 | E | 1543 | 1448 | 8.41 | |||
| 17 | E | 1497 | 1405 | 0.60 | |||
| 17 | E | 1497 | 1405 | 0.60 | |||
| 18 | E | 1357 | 1274 | 13.09 | |||
| 18 | E | 1357 | 1274 | 13.09 | |||
| 19 | E | 1155 | 1084 | 10.28 | |||
| 19 | E | 1155 | 1084 | 10.28 | |||
| 20 | E | 1098 | 1031 | 16.11 | |||
| 20 | E | 1098 | 1031 | 16.11 | |||
| 21 | E | 438 | 412 | 0.07 | |||
| 21 | E | 438 | 412 | 0.07 | |||
| 22 | E | 284 | 267 | 0.58 | |||
| 22 | E | 284 | 267 | 0.58 |
| A | B | C |
|---|---|---|
| 0.29110 | 0.29110 | 0.16559 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.392 |
| C2 | 0.000 | 1.383 | -0.065 |
| C3 | 1.197 | -0.691 | -0.065 |
| C4 | -1.197 | -0.691 | -0.065 |
| H5 | 0.000 | 1.470 | -1.167 |
| H6 | 1.273 | -0.735 | -1.167 |
| H7 | -1.273 | -0.735 | -1.167 |
| H8 | -0.887 | 1.894 | 0.321 |
| H9 | 0.887 | 1.894 | 0.321 |
| H10 | 2.084 | -0.179 | 0.321 |
| H11 | 1.197 | -1.715 | 0.321 |
| H12 | -1.197 | -1.715 | 0.321 |
| H13 | -2.084 | -0.179 | 0.321 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4563 | 1.4563 | 1.4563 | 2.1431 | 2.1431 | 2.1431 | 2.0929 | 2.0929 | 2.0929 | 2.0929 | 2.0929 | 2.0929 | C2 | 1.4563 | 2.3947 | 2.3947 | 1.1058 | 2.7054 | 2.7054 | 1.0940 | 1.0940 | 2.6328 | 3.3433 | 3.3433 | 2.6328 | C3 | 1.4563 | 2.3947 | 2.3947 | 2.7054 | 1.1058 | 2.7054 | 3.3433 | 2.6328 | 1.0940 | 1.0940 | 2.6328 | 3.3433 | C4 | 1.4563 | 2.3947 | 2.3947 | 2.7054 | 2.7054 | 1.1058 | 2.6328 | 3.3433 | 3.3433 | 2.6328 | 1.0940 | 1.0940 | H5 | 2.1431 | 1.1058 | 2.7054 | 2.7054 | 2.5456 | 2.5456 | 1.7835 | 1.7835 | 3.0458 | 3.7136 | 3.7136 | 3.0458 | H6 | 2.1431 | 2.7054 | 1.1058 | 2.7054 | 2.5456 | 2.5456 | 3.7136 | 3.0458 | 1.7835 | 1.7835 | 3.0458 | 3.7136 | H7 | 2.1431 | 2.7054 | 2.7054 | 1.1058 | 2.5456 | 2.5456 | 3.0458 | 3.7136 | 3.7136 | 3.0458 | 1.7835 | 1.7835 | H8 | 2.0929 | 1.0940 | 3.3433 | 2.6328 | 1.7835 | 3.7136 | 3.0458 | 1.7731 | 3.6228 | 4.1679 | 3.6228 | 2.3948 | H9 | 2.0929 | 1.0940 | 2.6328 | 3.3433 | 1.7835 | 3.0458 | 3.7136 | 1.7731 | 2.3948 | 3.6228 | 4.1679 | 3.6228 | H10 | 2.0929 | 2.6328 | 1.0940 | 3.3433 | 3.0458 | 1.7835 | 3.7136 | 3.6228 | 2.3948 | 1.7731 | 3.6228 | 4.1679 | H11 | 2.0929 | 3.3433 | 1.0940 | 2.6328 | 3.7136 | 1.7835 | 3.0458 | 4.1679 | 3.6228 | 1.7731 | 2.3948 | 3.6228 | H12 | 2.0929 | 3.3433 | 2.6328 | 1.0940 | 3.7136 | 3.0458 | 1.7835 | 3.6228 | 4.1679 | 3.6228 | 2.3948 | 1.7731 | H13 | 2.0929 | 2.6328 | 3.3433 | 1.0940 | 3.0458 | 3.7136 | 1.7835 | 2.3948 | 3.6228 | 4.1679 | 3.6228 | 1.7731 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.824 | N1 | C2 | H8 | 109.481 | |
| N1 | C2 | H9 | 109.481 | N1 | C3 | H6 | 112.824 | |
| N1 | C3 | H10 | 109.481 | N1 | C3 | H11 | 109.481 | |
| N1 | C4 | H7 | 112.824 | N1 | C4 | H12 | 109.481 | |
| N1 | C4 | H13 | 109.481 | C2 | N1 | C3 | 110.612 | |
| C2 | N1 | C4 | 110.612 | C3 | N1 | C4 | 110.611 | |
| H5 | C2 | H8 | 108.338 | H5 | C2 | H9 | 108.338 | |
| H6 | C3 | H10 | 108.338 | H6 | C3 | H11 | 108.338 | |
| H7 | C4 | H12 | 108.338 | H7 | C4 | H13 | 108.338 | |
| H8 | C2 | H9 | 108.270 | H10 | C3 | H11 | 108.270 | |
| H12 | C4 | H13 | 108.270 |