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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 | -173.895995 |
| Energy at 298.15K | -173.906718 |
| HF Energy | -173.267954 |
| Nuclear repulsion energy | 138.506763 |
| 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 | 3109 | 2953 | 50.14 | |||
| 2 | A1 | 2984 | 2834 | 144.81 | |||
| 3 | A1 | 1556 | 1478 | 19.37 | |||
| 4 | A1 | 1531 | 1454 | 0.03 | |||
| 5 | A1 | 1249 | 1187 | 16.75 | |||
| 6 | A1 | 865 | 821 | 19.87 | |||
| 7 | A1 | 383 | 363 | 9.79 | |||
| 8 | A2 | 3148 | 2990 | 0.00 | |||
| 9 | A2 | 1542 | 1465 | 0.00 | |||
| 10 | A2 | 1091 | 1036 | 0.00 | |||
| 11 | A2 | 257 | 244 | 0.00 | |||
| 12 | E | 3153 | 2995 | 45.47 | |||
| 12 | E | 3153 | 2995 | 45.47 | |||
| 13 | E | 3105 | 2949 | 28.17 | |||
| 13 | E | 3105 | 2949 | 28.17 | |||
| 14 | E | 2972 | 2823 | 34.57 | |||
| 14 | E | 2972 | 2823 | 34.57 | |||
| 15 | E | 1562 | 1483 | 6.47 | |||
| 15 | E | 1562 | 1483 | 6.47 | |||
| 16 | E | 1534 | 1457 | 8.53 | |||
| 16 | E | 1534 | 1457 | 8.53 | |||
| 17 | E | 1489 | 1415 | 0.91 | |||
| 17 | E | 1489 | 1415 | 0.91 | |||
| 18 | E | 1350 | 1282 | 13.22 | |||
| 18 | E | 1350 | 1282 | 13.22 | |||
| 19 | E | 1150 | 1093 | 10.36 | |||
| 19 | E | 1150 | 1093 | 10.36 | |||
| 20 | E | 1093 | 1038 | 16.07 | |||
| 20 | E | 1093 | 1038 | 16.07 | |||
| 21 | E | 438 | 416 | 0.06 | |||
| 21 | E | 438 | 416 | 0.06 | |||
| 22 | E | 286 | 271 | 0.60 | |||
| 22 | E | 286 | 271 | 0.60 |
| A | B | C |
|---|---|---|
| 0.29094 | 0.29094 | 0.16553 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.388 |
| C2 | 0.000 | 1.381 | -0.064 |
| C3 | 1.196 | -0.690 | -0.064 |
| C4 | -1.196 | -0.690 | -0.064 |
| H5 | 0.000 | 1.476 | -1.168 |
| H6 | 1.278 | -0.738 | -1.168 |
| H7 | -1.278 | -0.738 | -1.168 |
| H8 | -0.888 | 1.893 | 0.324 |
| H9 | 0.888 | 1.893 | 0.324 |
| H10 | 2.083 | -0.177 | 0.324 |
| H11 | 1.195 | -1.715 | 0.324 |
| H12 | -1.195 | -1.715 | 0.324 |
| H13 | -2.083 | -0.177 | 0.324 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4527 | 1.4527 | 1.4527 | 2.1446 | 2.1446 | 2.1446 | 2.0916 | 2.0916 | 2.0916 | 2.0916 | 2.0916 | 2.0916 | C2 | 1.4527 | 2.3916 | 2.3916 | 1.1084 | 2.7097 | 2.7097 | 1.0960 | 1.0960 | 2.6300 | 3.3414 | 3.3414 | 2.6300 | C3 | 1.4527 | 2.3916 | 2.3916 | 2.7097 | 1.1084 | 2.7097 | 3.3414 | 2.6300 | 1.0960 | 1.0960 | 2.6300 | 3.3414 | C4 | 1.4527 | 2.3916 | 2.3916 | 2.7097 | 2.7097 | 1.1084 | 2.6300 | 3.3414 | 3.3414 | 2.6300 | 1.0960 | 1.0960 | H5 | 2.1446 | 1.1084 | 2.7097 | 2.7097 | 2.5564 | 2.5564 | 1.7859 | 1.7859 | 3.0494 | 3.7202 | 3.7202 | 3.0494 | H6 | 2.1446 | 2.7097 | 1.1084 | 2.7097 | 2.5564 | 2.5564 | 3.7202 | 3.0494 | 1.7859 | 1.7859 | 3.0494 | 3.7202 | H7 | 2.1446 | 2.7097 | 2.7097 | 1.1084 | 2.5564 | 2.5564 | 3.0494 | 3.7202 | 3.7202 | 3.0494 | 1.7859 | 1.7859 | H8 | 2.0916 | 1.0960 | 3.3414 | 2.6300 | 1.7859 | 3.7202 | 3.0494 | 1.7764 | 3.6211 | 4.1662 | 3.6211 | 2.3898 | H9 | 2.0916 | 1.0960 | 2.6300 | 3.3414 | 1.7859 | 3.0494 | 3.7202 | 1.7764 | 2.3898 | 3.6211 | 4.1662 | 3.6211 | H10 | 2.0916 | 2.6300 | 1.0960 | 3.3414 | 3.0494 | 1.7859 | 3.7202 | 3.6211 | 2.3898 | 1.7764 | 3.6211 | 4.1662 | H11 | 2.0916 | 3.3414 | 1.0960 | 2.6300 | 3.7202 | 1.7859 | 3.0494 | 4.1662 | 3.6211 | 1.7764 | 2.3898 | 3.6211 | H12 | 2.0916 | 3.3414 | 2.6300 | 1.0960 | 3.7202 | 3.0494 | 1.7859 | 3.6211 | 4.1662 | 3.6211 | 2.3898 | 1.7764 | H13 | 2.0916 | 2.6300 | 3.3414 | 1.0960 | 3.0494 | 3.7202 | 1.7859 | 2.3898 | 3.6211 | 4.1662 | 3.6211 | 1.7764 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 113.032 | N1 | C2 | H8 | 109.498 | |
| N1 | C2 | H9 | 109.498 | N1 | C3 | H6 | 113.032 | |
| N1 | C3 | H10 | 109.498 | N1 | C3 | H11 | 109.498 | |
| N1 | C4 | H7 | 113.032 | N1 | C4 | H12 | 109.498 | |
| N1 | C4 | H13 | 109.498 | C2 | N1 | C3 | 110.799 | |
| C2 | N1 | C4 | 110.799 | C3 | N1 | C4 | 110.799 | |
| H5 | C2 | H8 | 108.216 | H5 | C2 | H9 | 108.216 | |
| H6 | C3 | H10 | 108.216 | H6 | C3 | H11 | 108.216 | |
| H7 | C4 | H12 | 108.216 | H7 | C4 | H13 | 108.216 | |
| H8 | C2 | H9 | 108.261 | H10 | C3 | H11 | 108.261 | |
| H12 | C4 | H13 | 108.261 |