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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -44.362405 |
| Energy at 298.15K | -44.368126 |
| HF Energy | -43.575909 |
| Nuclear repulsion energy | 103.550024 |
| 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 | 3245 | 3080 | 7.39 | |||
| 2 | A1 | 3222 | 3059 | 0.90 | |||
| 3 | A1 | 1619 | 1537 | 4.31 | |||
| 4 | A1 | 1472 | 1397 | 2.64 | |||
| 5 | A1 | 1311 | 1245 | 0.03 | |||
| 6 | A1 | 1162 | 1103 | 0.21 | |||
| 7 | A1 | 1089 | 1034 | 11.33 | |||
| 8 | A1 | 976 | 927 | 6.45 | |||
| 9 | A1 | 657 | 624 | 1.33 | |||
| 10 | A2 | 964 | 915 | 0.00 | |||
| 11 | A2 | 924 | 877 | 0.00 | |||
| 12 | A2 | 742 | 705 | 0.00 | |||
| 13 | A2 | 363 | 345 | 0.00 | |||
| 14 | B1 | 950 | 902 | 0.01 | |||
| 15 | B1 | 780 | 740 | 67.92 | |||
| 16 | B1 | 372 | 353 | 9.42 | |||
| 17 | B2 | 3231 | 3067 | 25.61 | |||
| 18 | B2 | 3207 | 3045 | 1.76 | |||
| 19 | B2 | 1603 | 1522 | 5.08 | |||
| 20 | B2 | 1411 | 1339 | 17.91 | |||
| 21 | B2 | 1289 | 1223 | 2.94 | |||
| 22 | B2 | 1073 | 1018 | 0.50 | |||
| 23 | B2 | 1048 | 995 | 0.26 | |||
| 24 | B2 | 606 | 575 | 0.20 |
| A | B | C |
|---|---|---|
| 0.20221 | 0.19074 | 0.09815 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.705 | 1.191 |
| C2 | 0.000 | -0.705 | 1.191 |
| C3 | 0.000 | -1.340 | -0.085 |
| C4 | 0.000 | 1.340 | -0.085 |
| H5 | 0.000 | 1.293 | 2.115 |
| H6 | 0.000 | -1.293 | 2.115 |
| H7 | 0.000 | -2.433 | -0.177 |
| H8 | 0.000 | 2.433 | -0.177 |
| N9 | 0.000 | 0.682 | -1.273 |
| N10 | 0.000 | -0.682 | -1.273 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4096 | 2.4104 | 1.4254 | 1.0947 | 2.2006 | 3.4227 | 2.2038 | 2.4647 | 2.8282 | C2 | 1.4096 | 1.4254 | 2.4104 | 2.2006 | 1.0947 | 2.2038 | 3.4227 | 2.8282 | 2.4647 | C3 | 2.4104 | 1.4254 | 2.6803 | 3.4307 | 2.2000 | 1.0963 | 3.7738 | 2.3460 | 1.3585 | C4 | 1.4254 | 2.4104 | 2.6803 | 2.2000 | 3.4307 | 3.7738 | 1.0963 | 1.3585 | 2.3460 | H5 | 1.0947 | 2.2006 | 3.4307 | 2.2000 | 2.5854 | 4.3736 | 2.5594 | 3.4426 | 3.9218 | H6 | 2.2006 | 1.0947 | 2.2000 | 3.4307 | 2.5854 | 2.5594 | 4.3736 | 3.9218 | 3.4426 | H7 | 3.4227 | 2.2038 | 1.0963 | 3.7738 | 4.3736 | 2.5594 | 4.8651 | 3.3023 | 2.0653 | H8 | 2.2038 | 3.4227 | 3.7738 | 1.0963 | 2.5594 | 4.3736 | 4.8651 | 2.0653 | 3.3023 | N9 | 2.4647 | 2.8282 | 2.3460 | 1.3585 | 3.4426 | 3.9218 | 3.3023 | 2.0653 | 1.3648 | N10 | 2.8282 | 2.4647 | 1.3585 | 2.3460 | 3.9218 | 3.4426 | 2.0653 | 3.3023 | 1.3648 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 116.470 | C1 | C2 | H6 | 122.481 | |
| C1 | C4 | H8 | 121.290 | C1 | C4 | N9 | 124.571 | |
| C2 | C1 | C4 | 116.470 | C2 | C1 | H5 | 122.481 | |
| C2 | C3 | H7 | 121.290 | C2 | C3 | N10 | 124.571 | |
| C3 | C2 | H6 | 121.049 | C3 | N10 | N9 | 118.959 | |
| C4 | C1 | H5 | 121.049 | C4 | N9 | N10 | 118.959 | |
| H7 | C3 | N10 | 114.139 | H8 | C4 | N9 | 114.139 |
Electronic state