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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 | -31.888919 |
| Energy at 298.15K | -31.899645 |
| HF Energy | -31.358747 |
| Nuclear repulsion energy | 80.908730 |
| 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 | 3133 | 2974 | 73.62 | |||
| 2 | A1 | 3003 | 2851 | 164.73 | |||
| 3 | A1 | 1530 | 1452 | 23.54 | |||
| 4 | A1 | 1508 | 1432 | 0.26 | |||
| 5 | A1 | 1233 | 1170 | 9.49 | |||
| 6 | A1 | 858 | 814 | 21.07 | |||
| 7 | A1 | 397 | 377 | 9.77 | |||
| 8 | A2 | 3184 | 3023 | 0.00 | |||
| 9 | A2 | 1512 | 1435 | 0.00 | |||
| 10 | A2 | 1069 | 1015 | 0.00 | |||
| 11 | A2 | 257 | 244 | 0.00 | |||
| 12 | E | 3189 | 3027 | 50.46 | |||
| 12 | E | 3189 | 3027 | 50.46 | |||
| 13 | E | 3130 | 2972 | 31.61 | |||
| 13 | E | 3130 | 2972 | 31.61 | |||
| 14 | E | 2997 | 2845 | 54.06 | |||
| 14 | E | 2997 | 2845 | 54.06 | |||
| 15 | E | 1534 | 1457 | 9.55 | |||
| 15 | E | 1534 | 1457 | 9.55 | |||
| 16 | E | 1509 | 1433 | 8.91 | |||
| 16 | E | 1509 | 1433 | 8.91 | |||
| 17 | E | 1471 | 1397 | 0.18 | |||
| 17 | E | 1471 | 1397 | 0.18 | |||
| 18 | E | 1322 | 1255 | 10.07 | |||
| 18 | E | 1322 | 1255 | 10.07 | |||
| 19 | E | 1140 | 1082 | 10.59 | |||
| 19 | E | 1140 | 1082 | 10.59 | |||
| 20 | E | 1080 | 1025 | 18.12 | |||
| 20 | E | 1080 | 1025 | 18.12 | |||
| 21 | E | 428 | 406 | 0.13 | |||
| 21 | E | 428 | 406 | 0.13 | |||
| 22 | E | 299 | 284 | 0.33 | |||
| 22 | E | 299 | 284 | 0.33 |
| A | B | C |
|---|---|---|
| 0.28738 | 0.28738 | 0.16453 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.421 |
| C2 | 0.000 | 1.387 | -0.070 |
| C3 | 1.201 | -0.693 | -0.070 |
| C4 | -1.201 | -0.693 | -0.070 |
| H5 | 0.000 | 1.448 | -1.184 |
| H6 | 1.254 | -0.724 | -1.184 |
| H7 | -1.254 | -0.724 | -1.184 |
| H8 | -0.896 | 1.909 | 0.309 |
| H9 | 0.896 | 1.909 | 0.309 |
| H10 | 2.101 | -0.178 | 0.309 |
| H11 | 1.205 | -1.730 | 0.309 |
| H12 | -1.205 | -1.730 | 0.309 |
| H13 | -2.101 | -0.178 | 0.309 |
| X14 | 0.000 | 0.000 | 1.421 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4712 | 1.4712 | 1.4712 | 2.1620 | 2.1620 | 2.1620 | 2.1115 | 2.1115 | 2.1115 | 2.1115 | 2.1115 | 2.1115 | 1.0000 | C2 | 1.4712 | 2.4021 | 2.4021 | 1.1163 | 2.6963 | 2.6963 | 1.1039 | 1.1039 | 2.6470 | 3.3633 | 3.3633 | 2.6470 | 2.0362 | C3 | 1.4712 | 2.4021 | 2.4021 | 2.6963 | 1.1163 | 2.6963 | 3.3633 | 2.6470 | 1.1039 | 1.1039 | 2.6470 | 3.3633 | 2.0362 | C4 | 1.4712 | 2.4021 | 2.4021 | 2.6963 | 2.6963 | 1.1163 | 2.6470 | 3.3633 | 3.3633 | 2.6470 | 1.1039 | 1.1039 | 2.0362 | H5 | 2.1620 | 1.1163 | 2.6963 | 2.6963 | 2.5078 | 2.5078 | 1.8014 | 1.8014 | 3.0476 | 3.7125 | 3.7125 | 3.0476 | 2.9808 | H6 | 2.1620 | 2.6963 | 1.1163 | 2.6963 | 2.5078 | 2.5078 | 3.7125 | 3.0476 | 1.8014 | 1.8014 | 3.0476 | 3.7125 | 2.9808 | H7 | 2.1620 | 2.6963 | 2.6963 | 1.1163 | 2.5078 | 2.5078 | 3.0476 | 3.7125 | 3.7125 | 3.0476 | 1.8014 | 1.8014 | 2.9808 | H8 | 2.1115 | 1.1039 | 3.3633 | 2.6470 | 1.8014 | 3.7125 | 3.0476 | 1.7923 | 3.6520 | 4.2019 | 3.6520 | 2.4097 | 2.3839 | H9 | 2.1115 | 1.1039 | 2.6470 | 3.3633 | 1.8014 | 3.0476 | 3.7125 | 1.7923 | 2.4097 | 3.6520 | 4.2019 | 3.6520 | 2.3839 | H10 | 2.1115 | 2.6470 | 1.1039 | 3.3633 | 3.0476 | 1.8014 | 3.7125 | 3.6520 | 2.4097 | 1.7923 | 3.6520 | 4.2019 | 2.3839 | H11 | 2.1115 | 3.3633 | 1.1039 | 2.6470 | 3.7125 | 1.8014 | 3.0476 | 4.2019 | 3.6520 | 1.7923 | 2.4097 | 3.6520 | 2.3839 | H12 | 2.1115 | 3.3633 | 2.6470 | 1.1039 | 3.7125 | 3.0476 | 1.8014 | 3.6520 | 4.2019 | 3.6520 | 2.4097 | 1.7923 | 2.3839 | H13 | 2.1115 | 2.6470 | 3.3633 | 1.1039 | 3.0476 | 3.7125 | 1.8014 | 2.4097 | 3.6520 | 4.2019 | 3.6520 | 1.7923 | 2.3839 | X14 | 1.0000 | 2.0362 | 2.0362 | 2.0362 | 2.9808 | 2.9808 | 2.9808 | 2.3839 | 2.3839 | 2.3839 | 2.3839 | 2.3839 | 2.3839 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.626 | N1 | C2 | H8 | 109.339 | |
| N1 | C2 | H9 | 109.339 | N1 | C3 | H6 | 112.626 | |
| N1 | C3 | H10 | 109.339 | N1 | C3 | H11 | 109.339 | |
| N1 | C4 | H7 | 112.626 | N1 | C4 | H12 | 109.339 | |
| N1 | C4 | H13 | 109.339 | C2 | N1 | C3 | 109.451 | |
| C2 | N1 | C4 | 109.451 | C2 | N1 | X14 | 109.492 | |
| C3 | N1 | C4 | 109.451 | C3 | N1 | X14 | 109.492 | |
| C4 | N1 | X14 | 109.492 | H5 | C2 | H8 | 108.453 | |
| H5 | C2 | H9 | 108.453 | H6 | C3 | H10 | 108.453 | |
| H6 | C3 | H11 | 108.453 | H7 | C4 | H12 | 108.453 | |
| H7 | C4 | H13 | 108.453 | H8 | C2 | H9 | 108.545 | |
| H10 | C3 | H11 | 108.545 | H12 | C4 | H13 | 108.545 |