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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -338.687941 |
| Energy at 298.15K | -338.697223 |
| HF Energy | -337.692367 |
| Nuclear repulsion energy | 260.072751 |
| 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 | 3262 | 3074 | 2.74 | |||
| 2 | A | 3259 | 3071 | 0.86 | |||
| 3 | A | 3212 | 3026 | 24.39 | |||
| 4 | A | 3207 | 3022 | 0.03 | |||
| 5 | A | 3104 | 2924 | 35.02 | |||
| 6 | A | 3100 | 2921 | 15.15 | |||
| 7 | A | 1788 | 1685 | 170.21 | |||
| 8 | A | 1576 | 1485 | 52.56 | |||
| 9 | A | 1556 | 1466 | 0.08 | |||
| 10 | A | 1554 | 1464 | 13.17 | |||
| 11 | A | 1539 | 1450 | 12.12 | |||
| 12 | A | 1530 | 1441 | 31.96 | |||
| 13 | A | 1487 | 1401 | 3.49 | |||
| 14 | A | 1391 | 1311 | 269.53 | |||
| 15 | A | 1348 | 1270 | 8.91 | |||
| 16 | A | 1301 | 1226 | 2.19 | |||
| 17 | A | 1190 | 1121 | 65.09 | |||
| 18 | A | 1160 | 1093 | 3.19 | |||
| 19 | A | 1084 | 1021 | 12.33 | |||
| 20 | A | 1030 | 971 | 61.60 | |||
| 21 | A | 866 | 816 | 19.18 | |||
| 22 | A | 780 | 735 | 18.47 | |||
| 23 | A | 636 | 599 | 1.46 | |||
| 24 | A | 620 | 584 | 5.69 | |||
| 25 | A | 436 | 410 | 3.78 | |||
| 26 | A | 370 | 348 | 1.61 | |||
| 27 | A | 248 | 233 | 14.59 | |||
| 28 | A | 177 | 167 | 0.51 | |||
| 29 | A | 169 | 159 | 4.14 | |||
| 30 | A | 118 | 111 | 0.05 |
| A | B | C |
|---|---|---|
| 0.17421 | 0.13340 | 0.07872 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.352 | 1.105 | 0.040 |
| O2 | 1.352 | -1.105 | 0.040 |
| H3 | -1.163 | 1.468 | 1.137 |
| H4 | -2.277 | 1.149 | -0.225 |
| H5 | -0.779 | 2.068 | -0.494 |
| C6 | -1.231 | 1.251 | 0.064 |
| H7 | -1.163 | -1.468 | 1.137 |
| H8 | -0.780 | -2.068 | -0.494 |
| H9 | -2.277 | -1.148 | -0.225 |
| C10 | -1.231 | -1.251 | 0.064 |
| N11 | 0.795 | -0.000 | -0.037 |
| N12 | -0.570 | 0.000 | -0.285 |
| O1 | O2 | H3 | H4 | H5 | C6 | H7 | H8 | H9 | C10 | N11 | N12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 2.2104 | 2.7678 | 3.6385 | 2.3985 | 2.5870 | 3.7618 | 3.8595 | 4.2798 | 3.4965 | 1.2400 | 2.2409 | O2 | 2.2104 | 3.7618 | 4.2799 | 3.8593 | 3.4965 | 2.7682 | 2.3992 | 3.6389 | 2.5874 | 1.2400 | 2.2410 | H3 | 2.7678 | 3.7618 | 1.7879 | 1.7798 | 1.0966 | 2.9359 | 3.9126 | 3.1527 | 2.9240 | 2.7142 | 2.1281 | H4 | 3.6385 | 4.2799 | 1.7879 | 1.7775 | 1.0899 | 3.1528 | 3.5578 | 2.2970 | 2.6337 | 3.2848 | 2.0580 | H5 | 2.3985 | 3.8593 | 1.7798 | 1.7775 | 1.0871 | 3.9126 | 4.1353 | 3.5578 | 3.3958 | 2.6387 | 2.0887 | C6 | 2.5870 | 3.4965 | 1.0966 | 1.0899 | 1.0871 | 2.9241 | 3.3958 | 2.6337 | 2.5027 | 2.3833 | 1.4575 | H7 | 3.7618 | 2.7682 | 2.9359 | 3.1528 | 3.9126 | 2.9241 | 1.7798 | 1.7879 | 1.0966 | 2.7143 | 2.1281 | H8 | 3.8595 | 2.3992 | 3.9126 | 3.5578 | 4.1353 | 3.3958 | 1.7798 | 1.7775 | 1.0871 | 2.6389 | 2.0887 | H9 | 4.2798 | 3.6389 | 3.1527 | 2.2970 | 3.5578 | 2.6337 | 1.7879 | 1.7775 | 1.0899 | 3.2849 | 2.0580 | C10 | 3.4965 | 2.5874 | 2.9240 | 2.6337 | 3.3958 | 2.5027 | 1.0966 | 1.0871 | 1.0899 | 2.3834 | 1.4575 | N11 | 1.2400 | 1.2400 | 2.7142 | 3.2848 | 2.6387 | 2.3833 | 2.7143 | 2.6389 | 3.2849 | 2.3834 | 1.3876 | N12 | 2.2409 | 2.2410 | 2.1281 | 2.0580 | 2.0887 | 1.4575 | 2.1281 | 2.0887 | 2.0580 | 1.4575 | 1.3876 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | N11 | O2 | 126.072 | O1 | N11 | N12 | 116.932 | |
| O2 | N11 | N12 | 116.942 | H3 | C6 | H4 | 109.707 | |
| H3 | C6 | H5 | 109.174 | H3 | C6 | N12 | 112.086 | |
| H4 | C6 | H5 | 109.468 | H4 | C6 | N12 | 106.889 | |
| H5 | C6 | N12 | 109.470 | C6 | N12 | C10 | 118.303 | |
| C6 | N12 | N11 | 113.771 | H7 | C10 | H8 | 109.174 | |
| H7 | C10 | H9 | 109.706 | H7 | C10 | N12 | 112.086 | |
| H8 | C10 | H9 | 109.468 | H8 | C10 | N12 | 109.472 | |
| H9 | C10 | N12 | 106.888 | C10 | N12 | N11 | 113.781 |