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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 | -338.924007 |
| Energy at 298.15K | -338.933374 |
| HF Energy | -337.775089 |
| Nuclear repulsion energy | 261.017215 |
| 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 | 3241 | 3069 | 3.49 | |||
| 2 | A | 3238 | 3067 | 1.13 | |||
| 3 | A | 3189 | 3020 | 29.33 | |||
| 4 | A | 3183 | 3015 | 0.21 | |||
| 5 | A | 3074 | 2911 | 47.15 | |||
| 6 | A | 3070 | 2908 | 16.65 | |||
| 7 | A | 1787 | 1693 | 194.27 | |||
| 8 | A | 1556 | 1474 | 56.39 | |||
| 9 | A | 1537 | 1456 | 19.85 | |||
| 10 | A | 1534 | 1453 | 0.15 | |||
| 11 | A | 1519 | 1438 | 12.92 | |||
| 12 | A | 1516 | 1436 | 27.66 | |||
| 13 | A | 1477 | 1399 | 7.13 | |||
| 14 | A | 1375 | 1302 | 264.97 | |||
| 15 | A | 1338 | 1267 | 6.97 | |||
| 16 | A | 1294 | 1226 | 1.25 | |||
| 17 | A | 1185 | 1122 | 59.53 | |||
| 18 | A | 1151 | 1090 | 2.34 | |||
| 19 | A | 1077 | 1020 | 10.76 | |||
| 20 | A | 1024 | 970 | 78.51 | |||
| 21 | A | 880 | 833 | 23.92 | |||
| 22 | A | 793 | 751 | 17.14 | |||
| 23 | A | 644 | 610 | 1.73 | |||
| 24 | A | 621 | 588 | 5.59 | |||
| 25 | A | 434 | 412 | 2.97 | |||
| 26 | A | 372 | 352 | 1.39 | |||
| 27 | A | 263 | 250 | 15.51 | |||
| 28 | A | 189 | 179 | 3.51 | |||
| 29 | A | 182 | 173 | 0.55 | |||
| 30 | A | 113 | 107 | 0.08 |
| A | B | C |
|---|---|---|
| 0.17677 | 0.13332 | 0.07936 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.350 | 1.093 | 0.043 |
| O2 | 1.350 | -1.093 | 0.043 |
| H3 | -1.177 | 1.425 | 1.148 |
| H4 | -2.273 | 1.153 | -0.235 |
| H5 | -0.774 | 2.074 | -0.457 |
| C6 | -1.231 | 1.241 | 0.068 |
| H7 | -1.178 | -1.425 | 1.148 |
| H8 | -0.774 | -2.074 | -0.456 |
| H9 | -2.273 | -1.153 | -0.236 |
| C10 | -1.231 | -1.241 | 0.068 |
| N11 | 0.800 | -0.000 | -0.038 |
| N12 | -0.567 | 0.000 | -0.308 |
| O1 | O2 | H3 | H4 | H5 | C6 | H7 | H8 | H9 | C10 | N11 | N12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 2.1868 | 2.7775 | 3.6337 | 2.3919 | 2.5851 | 3.7350 | 3.8461 | 4.2714 | 3.4803 | 1.2266 | 2.2346 | O2 | 2.1868 | 3.7347 | 4.2714 | 3.8463 | 3.4803 | 2.7781 | 2.3916 | 3.6337 | 2.5853 | 1.2266 | 2.2346 | H3 | 2.7775 | 3.7347 | 1.7858 | 1.7771 | 1.0964 | 2.8503 | 3.8709 | 3.1245 | 2.8774 | 2.7101 | 2.1265 | H4 | 3.6337 | 4.2714 | 1.7858 | 1.7737 | 1.0888 | 3.1236 | 3.5651 | 2.3052 | 2.6283 | 3.2875 | 2.0597 | H5 | 2.3919 | 3.8463 | 1.7771 | 1.7737 | 1.0856 | 3.8708 | 4.1488 | 3.5650 | 3.3881 | 2.6371 | 2.0899 | C6 | 2.5851 | 3.4803 | 1.0964 | 1.0888 | 1.0856 | 2.8771 | 3.3881 | 2.6286 | 2.4828 | 2.3826 | 1.4572 | H7 | 3.7350 | 2.7781 | 2.8503 | 3.1236 | 3.8708 | 2.8771 | 1.7771 | 1.7858 | 1.0964 | 2.7104 | 2.1266 | H8 | 3.8461 | 2.3916 | 3.8709 | 3.5651 | 4.1488 | 3.3881 | 1.7771 | 1.7736 | 1.0856 | 2.6369 | 2.0899 | H9 | 4.2714 | 3.6337 | 3.1245 | 2.3052 | 3.5650 | 2.6286 | 1.7858 | 1.7736 | 1.0888 | 3.2876 | 2.0597 | C10 | 3.4803 | 2.5853 | 2.8774 | 2.6283 | 3.3881 | 2.4828 | 1.0964 | 1.0856 | 1.0888 | 2.3826 | 1.4572 | N11 | 1.2266 | 1.2266 | 2.7101 | 3.2875 | 2.6371 | 2.3826 | 2.7104 | 2.6369 | 3.2876 | 2.3826 | 1.3934 | N12 | 2.2346 | 2.2346 | 2.1265 | 2.0597 | 2.0899 | 1.4572 | 2.1266 | 2.0899 | 2.0597 | 1.4572 | 1.3934 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | N11 | O2 | 126.102 | O1 | N11 | N12 | 116.913 | |
| O2 | N11 | N12 | 116.916 | H3 | C6 | H4 | 109.622 | |
| H3 | C6 | H5 | 109.065 | H3 | C6 | N12 | 111.998 | |
| H4 | C6 | H5 | 109.313 | H4 | C6 | N12 | 107.111 | |
| H5 | C6 | N12 | 109.688 | C6 | N12 | C10 | 116.844 | |
| C6 | N12 | N11 | 113.386 | H7 | C10 | H8 | 109.065 | |
| H7 | C10 | H9 | 109.622 | H7 | C10 | N12 | 111.998 | |
| H8 | C10 | H9 | 109.312 | H8 | C10 | N12 | 109.687 | |
| H9 | C10 | N12 | 107.113 | C10 | N12 | N11 | 113.390 |