| |
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 | -31.669706 |
| Energy at 298.15K | -31.680170 |
| HF Energy | -31.283987 |
| Nuclear repulsion energy | 79.781825 |
| 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 | 3034 | 2961 | 87.17 | |||
| 2 | A1 | 2874 | 2805 | 227.34 | |||
| 3 | A1 | 1519 | 1482 | 18.60 | |||
| 4 | A1 | 1501 | 1465 | 0.42 | |||
| 5 | A1 | 1206 | 1177 | 22.18 | |||
| 6 | A1 | 784 | 765 | 24.56 | |||
| 7 | A1 | 344 | 335 | 12.74 | |||
| 8 | A2 | 3089 | 3015 | 0.00 | |||
| 9 | A2 | 1516 | 1480 | 0.00 | |||
| 10 | A2 | 1063 | 1037 | 0.00 | |||
| 11 | A2 | 213 | 208 | 0.00 | |||
| 12 | E | 3096 | 3022 | 58.47 | |||
| 12 | E | 3096 | 3022 | 58.47 | |||
| 13 | E | 3029 | 2957 | 34.69 | |||
| 13 | E | 3029 | 2957 | 34.69 | |||
| 14 | E | 2862 | 2793 | 60.80 | |||
| 14 | E | 2862 | 2793 | 60.80 | |||
| 15 | E | 1534 | 1497 | 5.26 | |||
| 15 | E | 1534 | 1497 | 5.26 | |||
| 16 | E | 1499 | 1463 | 9.41 | |||
| 16 | E | 1499 | 1463 | 9.41 | |||
| 17 | E | 1471 | 1436 | 0.01 | |||
| 17 | E | 1471 | 1436 | 0.01 | |||
| 18 | E | 1306 | 1275 | 9.03 | |||
| 18 | E | 1306 | 1275 | 9.03 | |||
| 19 | E | 1116 | 1090 | 13.17 | |||
| 19 | E | 1116 | 1090 | 13.17 | |||
| 20 | E | 1047 | 1022 | 19.12 | |||
| 20 | E | 1047 | 1022 | 19.12 | |||
| 21 | E | 409 | 399 | 0.05 | |||
| 21 | E | 409 | 399 | 0.05 | |||
| 22 | E | 249 | 243 | 0.79 | |||
| 22 | E | 249 | 243 | 0.79 |
| A | B | C |
|---|---|---|
| 0.27673 | 0.27673 | 0.15635 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.380 |
| C2 | 0.000 | 1.428 | -0.064 |
| C3 | 1.237 | -0.714 | -0.064 |
| C4 | -1.237 | -0.714 | -0.064 |
| H5 | 0.000 | 1.530 | -1.176 |
| H6 | 1.325 | -0.765 | -1.176 |
| H7 | -1.325 | -0.765 | -1.176 |
| H8 | -0.895 | 1.929 | 0.337 |
| H9 | 0.895 | 1.929 | 0.337 |
| H10 | 2.118 | -0.189 | 0.337 |
| H11 | 1.223 | -1.739 | 0.337 |
| H12 | -1.223 | -1.739 | 0.337 |
| H13 | -2.118 | -0.189 | 0.337 |
| X14 | 0.000 | 0.000 | 1.380 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4955 | 1.4955 | 1.4955 | 2.1828 | 2.1828 | 2.1828 | 2.1267 | 2.1267 | 2.1267 | 2.1267 | 2.1267 | 2.1267 | 1.0000 | C2 | 1.4955 | 2.4733 | 2.4733 | 1.1170 | 2.7932 | 2.7932 | 1.1010 | 1.1010 | 2.6946 | 3.4188 | 3.4188 | 2.6946 | 2.0312 | C3 | 1.4955 | 2.4733 | 2.4733 | 2.7932 | 1.1170 | 2.7932 | 3.4188 | 2.6946 | 1.1010 | 1.1010 | 2.6946 | 3.4188 | 2.0312 | C4 | 1.4955 | 2.4733 | 2.4733 | 2.7932 | 2.7932 | 1.1170 | 2.6946 | 3.4188 | 3.4188 | 2.6946 | 1.1010 | 1.1010 | 2.0312 | H5 | 2.1828 | 1.1170 | 2.7932 | 2.7932 | 2.6500 | 2.6500 | 1.8025 | 1.8025 | 3.1193 | 3.8044 | 3.8044 | 3.1193 | 2.9796 | H6 | 2.1828 | 2.7932 | 1.1170 | 2.7932 | 2.6500 | 2.6500 | 3.8044 | 3.1193 | 1.8025 | 1.8025 | 3.1193 | 3.8044 | 2.9796 | H7 | 2.1828 | 2.7932 | 2.7932 | 1.1170 | 2.6500 | 2.6500 | 3.1193 | 3.8044 | 3.8044 | 3.1193 | 1.8025 | 1.8025 | 2.9796 | H8 | 2.1267 | 1.1010 | 3.4188 | 2.6946 | 1.8025 | 3.8044 | 3.1193 | 1.7901 | 3.6828 | 4.2356 | 3.6828 | 2.4456 | 2.3687 | H9 | 2.1267 | 1.1010 | 2.6946 | 3.4188 | 1.8025 | 3.1193 | 3.8044 | 1.7901 | 2.4456 | 3.6828 | 4.2356 | 3.6828 | 2.3687 | H10 | 2.1267 | 2.6946 | 1.1010 | 3.4188 | 3.1193 | 1.8025 | 3.8044 | 3.6828 | 2.4456 | 1.7901 | 3.6828 | 4.2356 | 2.3687 | H11 | 2.1267 | 3.4188 | 1.1010 | 2.6946 | 3.8044 | 1.8025 | 3.1193 | 4.2356 | 3.6828 | 1.7901 | 2.4456 | 3.6828 | 2.3687 | H12 | 2.1267 | 3.4188 | 2.6946 | 1.1010 | 3.8044 | 3.1193 | 1.8025 | 3.6828 | 4.2356 | 3.6828 | 2.4456 | 1.7901 | 2.3687 | H13 | 2.1267 | 2.6946 | 3.4188 | 1.1010 | 3.1193 | 3.8044 | 1.8025 | 2.4456 | 3.6828 | 4.2356 | 3.6828 | 1.7901 | 2.3687 | X14 | 1.0000 | 2.0312 | 2.0312 | 2.0312 | 2.9796 | 2.9796 | 2.9796 | 2.3687 | 2.3687 | 2.3687 | 2.3687 | 2.3687 | 2.3687 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.531 | N1 | C2 | H8 | 109.032 | |
| N1 | C2 | H9 | 109.032 | N1 | C3 | H6 | 112.531 | |
| N1 | C3 | H10 | 109.032 | N1 | C3 | H11 | 109.032 | |
| N1 | C4 | H7 | 112.531 | N1 | C4 | H12 | 109.032 | |
| N1 | C4 | H13 | 109.032 | C2 | N1 | C3 | 111.561 | |
| C2 | N1 | C4 | 111.561 | C2 | N1 | X14 | 107.290 | |
| C3 | N1 | C4 | 111.561 | C3 | N1 | X14 | 107.290 | |
| C4 | N1 | X14 | 107.290 | H5 | C2 | H8 | 108.710 | |
| H5 | C2 | H9 | 108.710 | H6 | C3 | H10 | 108.710 | |
| H6 | C3 | H11 | 108.710 | H7 | C4 | H12 | 108.710 | |
| H7 | C4 | H13 | 108.710 | H8 | C2 | H9 | 108.758 | |
| H10 | C3 | H11 | 108.758 | H12 | C4 | H13 | 108.758 |
Electronic state