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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.751046 |
| Energy at 298.15K | |
| HF Energy | -188.099465 |
| Nuclear repulsion energy | 117.428291 |
| 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 | 3692 | 3462 | 0.43 | |||
| 2 | A | 3589 | 3365 | 0.85 | |||
| 3 | A | 3235 | 3033 | 0.07 | |||
| 4 | A | 1822 | 1709 | 0.01 | |||
| 5 | A | 1697 | 1591 | 27.04 | |||
| 6 | A | 1375 | 1289 | 0.69 | |||
| 7 | A | 1320 | 1238 | 0.14 | |||
| 8 | A | 1070 | 1003 | 1.91 | |||
| 9 | A | 962 | 902 | 58.24 | |||
| 10 | A | 876 | 822 | 130.55 | |||
| 11 | A | 561 | 526 | 0.62 | |||
| 12 | A | 313 | 294 | 0.07 | |||
| 13 | A | 248 | 233 | 18.60 | |||
| 14 | B | 3692 | 3461 | 0.97 | |||
| 15 | B | 3588 | 3364 | 0.01 | |||
| 16 | B | 3235 | 3033 | 47.22 | |||
| 17 | B | 1706 | 1599 | 46.89 | |||
| 18 | B | 1435 | 1346 | 8.96 | |||
| 19 | B | 1212 | 1136 | 60.17 | |||
| 20 | B | 1162 | 1089 | 0.15 | |||
| 21 | B | 843 | 790 | 337.45 | |||
| 22 | B | 776 | 727 | 85.31 | |||
| 23 | B | 338 | 317 | 29.21 | |||
| 24 | B | 245 | 230 | 98.47 |
| A | B | C |
|---|---|---|
| 1.42875 | 0.13224 | 0.12298 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.590 | 0.028 |
| C2 | -0.316 | -0.590 | 0.028 |
| N3 | -0.316 | 1.855 | -0.108 |
| N4 | 0.316 | -1.855 | -0.108 |
| H5 | 1.400 | 0.634 | 0.026 |
| H6 | -1.400 | -0.634 | 0.026 |
| H7 | -1.323 | 1.768 | -0.054 |
| H8 | 1.323 | -1.768 | -0.054 |
| H9 | -0.019 | 2.494 | 0.619 |
| H10 | 0.019 | -2.494 | 0.619 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3378 | 1.4212 | 2.4488 | 1.0849 | 2.1074 | 2.0202 | 2.5652 | 2.0223 | 3.1541 | C2 | 1.3378 | 2.4488 | 1.4212 | 2.1074 | 1.0849 | 2.5652 | 2.0202 | 3.1541 | 2.0223 | N3 | 1.4212 | 2.4488 | 3.7642 | 2.1104 | 2.7185 | 1.0120 | 3.9775 | 1.0124 | 4.4228 | N4 | 2.4488 | 1.4212 | 3.7642 | 2.7185 | 2.1104 | 3.9775 | 1.0120 | 4.4228 | 1.0124 | H5 | 1.0849 | 2.1074 | 2.1104 | 2.7185 | 3.0736 | 2.9506 | 2.4050 | 2.4135 | 3.4706 | H6 | 2.1074 | 1.0849 | 2.7185 | 2.1104 | 3.0736 | 2.4050 | 2.9506 | 3.4706 | 2.4135 | H7 | 2.0202 | 2.5652 | 1.0120 | 3.9775 | 2.9506 | 2.4050 | 4.4167 | 1.6368 | 4.5192 | H8 | 2.5652 | 2.0202 | 3.9775 | 1.0120 | 2.4050 | 2.9506 | 4.4167 | 4.5192 | 1.6368 | H9 | 2.0223 | 3.1541 | 1.0124 | 4.4228 | 2.4135 | 3.4706 | 1.6368 | 4.5192 | 4.9888 | H10 | 3.1541 | 2.0223 | 4.4228 | 1.0124 | 3.4706 | 2.4135 | 4.5192 | 1.6368 | 4.9888 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.105 | C1 | C2 | H6 | 120.528 | |
| C1 | N3 | H7 | 111.135 | C1 | N3 | H9 | 111.291 | |
| C2 | C1 | N3 | 125.105 | C2 | C1 | H5 | 120.528 | |
| C2 | N4 | H8 | 111.135 | C2 | N4 | H10 | 111.291 | |
| N3 | C1 | H5 | 114.056 | N4 | C2 | H6 | 114.056 | |
| H7 | N3 | H9 | 107.911 | H8 | N4 | H10 | 107.911 |