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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -189.934310 |
| Energy at 298.15K | -189.944767 |
| Nuclear repulsion energy | 136.257249 |
| 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 | 3519 | 3376 | 0.43 | |||
| 2 | A | 3140 | 3013 | 2.59 | |||
| 3 | A | 3099 | 2973 | 15.67 | |||
| 4 | A | 3024 | 2901 | 92.52 | |||
| 5 | A | 1562 | 1499 | 0.78 | |||
| 6 | A | 1519 | 1458 | 1.15 | |||
| 7 | A | 1493 | 1432 | 0.23 | |||
| 8 | A | 1451 | 1392 | 0.08 | |||
| 9 | A | 1280 | 1228 | 17.04 | |||
| 10 | A | 1172 | 1124 | 0.08 | |||
| 11 | A | 1142 | 1095 | 0.87 | |||
| 12 | A | 951 | 913 | 21.67 | |||
| 13 | A | 771 | 740 | 117.41 | |||
| 14 | A | 343 | 329 | 7.23 | |||
| 15 | A | 325 | 312 | 0.38 | |||
| 16 | A | 182 | 175 | 1.11 | |||
| 17 | B | 3535 | 3391 | 0.54 | |||
| 18 | B | 3140 | 3012 | 55.65 | |||
| 19 | B | 3097 | 2971 | 73.31 | |||
| 20 | B | 3009 | 2887 | 8.64 | |||
| 21 | B | 1519 | 1458 | 9.32 | |||
| 22 | B | 1484 | 1424 | 14.80 | |||
| 23 | B | 1458 | 1399 | 0.42 | |||
| 24 | B | 1438 | 1380 | 1.32 | |||
| 25 | B | 1181 | 1133 | 1.87 | |||
| 26 | B | 1145 | 1099 | 20.68 | |||
| 27 | B | 1040 | 998 | 0.25 | |||
| 28 | B | 824 | 790 | 29.33 | |||
| 29 | B | 514 | 493 | 2.16 | |||
| 30 | B | 233 | 224 | 0.81 |
| A | B | C |
|---|---|---|
| 0.48721 | 0.18650 | 0.15314 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.162 | 0.696 | -0.695 |
| N2 | 0.162 | -0.696 | -0.695 |
| C3 | 0.162 | 1.434 | 0.532 |
| C4 | -0.162 | -1.434 | 0.532 |
| H5 | -1.170 | 0.747 | -0.859 |
| H6 | 1.170 | -0.747 | -0.859 |
| H7 | -0.100 | 2.494 | 0.369 |
| H8 | -0.352 | 1.089 | 1.454 |
| H9 | 1.253 | 1.379 | 0.707 |
| H10 | 0.100 | -2.494 | 0.369 |
| H11 | 0.352 | -1.089 | 1.454 |
| H12 | -1.253 | -1.379 | 0.707 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4302 | 1.4674 | 2.4582 | 1.0229 | 1.9716 | 2.0896 | 2.1922 | 2.1057 | 3.3735 | 2.8403 | 2.7320 | N2 | 1.4302 | 2.4582 | 1.4674 | 1.9716 | 1.0229 | 3.3735 | 2.8403 | 2.7320 | 2.0896 | 2.1922 | 2.1057 | C3 | 1.4674 | 2.4582 | 2.8863 | 2.0450 | 2.7764 | 1.1045 | 1.1108 | 1.1061 | 3.9322 | 2.6927 | 3.1541 | C4 | 2.4582 | 1.4674 | 2.8863 | 2.7764 | 2.0450 | 3.9322 | 2.6927 | 3.1541 | 1.1045 | 1.1108 | 1.1061 | H5 | 1.0229 | 1.9716 | 2.0450 | 2.7764 | 2.7772 | 2.3884 | 2.4771 | 2.9539 | 3.6918 | 3.3225 | 2.6423 | H6 | 1.9716 | 1.0229 | 2.7764 | 2.0450 | 2.7772 | 3.6918 | 3.3225 | 2.6423 | 2.3884 | 2.4771 | 2.9539 | H7 | 2.0896 | 3.3735 | 1.1045 | 3.9322 | 2.3884 | 3.6918 | 1.7935 | 1.7859 | 4.9927 | 3.7712 | 4.0557 | H8 | 2.1922 | 2.8403 | 1.1108 | 2.6927 | 2.4771 | 3.3225 | 1.7935 | 1.7940 | 3.7712 | 2.2887 | 2.7314 | H9 | 2.1057 | 2.7320 | 1.1061 | 3.1541 | 2.9539 | 2.6423 | 1.7859 | 1.7940 | 4.0557 | 2.7314 | 3.7269 | H10 | 3.3735 | 2.0896 | 3.9322 | 1.1045 | 3.6918 | 2.3884 | 4.9927 | 3.7712 | 4.0557 | 1.7935 | 1.7859 | H11 | 2.8403 | 2.1922 | 2.6927 | 1.1108 | 3.3225 | 2.4771 | 3.7712 | 2.2887 | 2.7314 | 1.7935 | 1.7940 | H12 | 2.7320 | 2.1057 | 3.1541 | 1.1061 | 2.6423 | 2.9539 | 4.0557 | 2.7314 | 3.7269 | 1.7859 | 1.7940 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.065 | N1 | N2 | H6 | 105.775 | |
| N1 | C3 | H7 | 107.846 | N1 | C3 | H8 | 115.797 | |
| N1 | C3 | H9 | 109.006 | N2 | N1 | C3 | 116.065 | |
| N2 | N1 | H5 | 105.775 | N2 | C4 | H10 | 107.846 | |
| N2 | C4 | H11 | 115.797 | N2 | C4 | H12 | 109.006 | |
| C3 | N1 | H5 | 109.109 | C4 | N2 | H6 | 109.109 | |
| H7 | C3 | H8 | 108.112 | H7 | C3 | H9 | 107.778 | |
| H8 | C3 | H9 | 108.041 | H10 | C4 | H11 | 108.112 | |
| H10 | C4 | H12 | 107.778 | H11 | C4 | H12 | 108.041 |