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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -170.350011 |
| Energy at 298.15K | -170.356446 |
| HF Energy | -170.033194 |
| Nuclear repulsion energy | 79.770364 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3708 | 3571 | 7.84 | |||
| 2 | A | 3647 | 3512 | 5.58 | |||
| 3 | A | 3574 | 3442 | 4.84 | |||
| 4 | A | 3199 | 3081 | 31.54 | |||
| 5 | A | 3084 | 2970 | 67.56 | |||
| 6 | A | 1726 | 1663 | 46.15 | |||
| 7 | A | 1526 | 1470 | 0.77 | |||
| 8 | A | 1439 | 1385 | 26.96 | |||
| 9 | A | 1389 | 1337 | 4.50 | |||
| 10 | A | 1339 | 1290 | 5.95 | |||
| 11 | A | 1157 | 1115 | 68.90 | |||
| 12 | A | 1090 | 1050 | 30.41 | |||
| 13 | A | 903 | 870 | 34.91 | |||
| 14 | A | 882 | 849 | 227.45 | |||
| 15 | A | 641 | 618 | 295.57 | |||
| 16 | A | 450 | 433 | 56.15 | |||
| 17 | A | 414 | 399 | 123.10 | |||
| 18 | A | 299 | 288 | 150.18 |
| A | B | C |
|---|---|---|
| 1.24739 | 0.29414 | 0.26577 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.243 | -0.188 | -0.024 |
| C2 | -0.008 | 0.553 | 0.050 |
| O3 | -1.267 | -0.258 | -0.109 |
| H4 | 1.431 | -0.667 | -0.903 |
| H5 | 1.528 | -0.712 | 0.802 |
| H6 | -0.039 | 1.095 | 1.009 |
| H7 | -0.079 | 1.252 | -0.791 |
| H8 | -1.359 | -0.906 | 0.628 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4559 | 2.5131 | 1.0181 | 1.0181 | 2.0880 | 2.1001 | 2.7767 | C2 | 1.4559 | 1.5069 | 2.1132 | 2.1267 | 1.1025 | 1.0954 | 2.0712 | O3 | 2.5131 | 1.5069 | 2.8423 | 2.9747 | 2.1426 | 2.0393 | 0.9859 | H4 | 1.0181 | 2.1132 | 2.8423 | 1.7077 | 2.9871 | 2.4444 | 3.1910 | H5 | 1.0181 | 2.1267 | 2.9747 | 1.7077 | 2.4008 | 2.9956 | 2.8981 | H6 | 2.0880 | 1.1025 | 2.1426 | 2.9871 | 2.4008 | 1.8073 | 2.4272 | H7 | 2.1001 | 1.0954 | 2.0393 | 2.4444 | 2.9956 | 1.8073 | 2.8827 | H8 | 2.7767 | 2.0712 | 0.9859 | 3.1910 | 2.8981 | 2.4272 | 2.8827 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.025 | N1 | C2 | H6 | 108.611 | |
| N1 | C2 | H7 | 109.993 | C2 | N1 | H4 | 116.205 | |
| C2 | N1 | H5 | 117.444 | C2 | O3 | H8 | 110.634 | |
| O3 | C2 | H6 | 109.411 | O3 | C2 | H7 | 102.025 | |
| H4 | N1 | H5 | 113.990 | H6 | C2 | H7 | 110.625 |