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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 | -188.749180 |
| Energy at 298.15K | -188.756533 |
| HF Energy | -188.059342 |
| Nuclear repulsion energy | 121.163362 |
| 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 | 3178 | 3072 | ||||
| 2 | A1 | 3035 | 2935 | ||||
| 3 | A1 | 1566 | 1514 | ||||
| 4 | A1 | 1461 | 1412 | ||||
| 5 | A1 | 1391 | 1345 | ||||
| 6 | A1 | 1083 | 1047 | ||||
| 7 | A1 | 878 | 849 | ||||
| 8 | A1 | 373 | 361 | ||||
| 9 | A2 | 3123 | 3020 | ||||
| 10 | A2 | 1476 | 1427 | ||||
| 11 | A2 | 1066 | 1031 | ||||
| 12 | A2 | 458 | 443 | ||||
| 13 | A2 | 52 | 51 | ||||
| 14 | B1 | 3119 | 3016 | ||||
| 15 | B1 | 1498 | 1448 | ||||
| 16 | B1 | 928 | 897 | ||||
| 17 | B1 | 217 | 210 | ||||
| 18 | B2 | 3176 | 3071 | ||||
| 19 | B2 | 3035 | 2934 | ||||
| 20 | B2 | 1453 | 1405 | ||||
| 21 | B2 | 1372 | 1326 | ||||
| 22 | B2 | 1169 | 1130 | ||||
| 23 | B2 | 965 | 933 | ||||
| 24 | B2 | 610 | 590 |
| A | B | C |
|---|---|---|
| 0.52926 | 0.22416 | 0.16764 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.631 | -0.795 |
| N2 | 0.000 | -0.631 | -0.795 |
| C3 | 0.000 | 1.354 | 0.510 |
| C4 | 0.000 | -1.354 | 0.510 |
| H5 | 0.000 | 2.432 | 0.288 |
| H6 | 0.000 | -2.432 | 0.288 |
| H7 | -0.898 | 1.102 | 1.108 |
| H8 | 0.898 | 1.102 | 1.108 |
| H9 | 0.898 | -1.102 | 1.108 |
| H10 | -0.898 | -1.102 | 1.108 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2620 | 1.4911 | 2.3749 | 2.1012 | 3.2486 | 2.1555 | 2.1555 | 2.7255 | 2.7255 | N2 | 1.2620 | 2.3749 | 1.4911 | 3.2486 | 2.1012 | 2.7255 | 2.7255 | 2.1555 | 2.1555 | C3 | 1.4911 | 2.3749 | 2.7074 | 1.1010 | 3.7923 | 1.1075 | 1.1075 | 2.6823 | 2.6823 | C4 | 2.3749 | 1.4911 | 2.7074 | 3.7923 | 1.1010 | 2.6823 | 2.6823 | 1.1075 | 1.1075 | H5 | 2.1012 | 3.2486 | 1.1010 | 3.7923 | 4.8641 | 1.8019 | 1.8019 | 3.7376 | 3.7376 | H6 | 3.2486 | 2.1012 | 3.7923 | 1.1010 | 4.8641 | 3.7376 | 3.7376 | 1.8019 | 1.8019 | H7 | 2.1555 | 2.7255 | 1.1075 | 2.6823 | 1.8019 | 3.7376 | 1.7954 | 2.8431 | 2.2044 | H8 | 2.1555 | 2.7255 | 1.1075 | 2.6823 | 1.8019 | 3.7376 | 1.7954 | 2.2044 | 2.8431 | H9 | 2.7255 | 2.1555 | 2.6823 | 1.1075 | 3.7376 | 1.8019 | 2.8431 | 2.2044 | 1.7954 | H10 | 2.7255 | 2.1555 | 2.6823 | 1.1075 | 3.7376 | 1.8019 | 2.2044 | 2.8431 | 1.7954 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 118.991 | N1 | C3 | H5 | 107.354 | |
| N1 | C3 | H7 | 111.231 | N1 | C3 | H8 | 111.231 | |
| N2 | N1 | C3 | 118.991 | N2 | C4 | H6 | 107.354 | |
| N2 | C4 | H9 | 111.231 | N2 | C4 | H10 | 111.231 | |
| H5 | C3 | H7 | 109.349 | H5 | C3 | H8 | 109.349 | |
| H6 | C4 | H9 | 109.349 | H6 | C4 | H10 | 109.349 | |
| H7 | C3 | H8 | 108.302 | H9 | C4 | H10 | 108.302 |