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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 | -188.702590 |
| Energy at 298.15K | |
| HF Energy | -188.124270 |
| Nuclear repulsion energy | 117.452570 |
| 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 | 3729 | 3729 | 3.02 | |||
| 2 | A | 3632 | 3632 | 0.51 | |||
| 3 | A | 3259 | 3259 | 0.05 | |||
| 4 | A | 1840 | 1840 | 0.26 | |||
| 5 | A | 1692 | 1692 | 20.92 | |||
| 6 | A | 1381 | 1381 | 0.45 | |||
| 7 | A | 1323 | 1323 | 0.03 | |||
| 8 | A | 1073 | 1073 | 0.00 | |||
| 9 | A | 987 | 987 | 67.26 | |||
| 10 | A | 841 | 841 | 116.25 | |||
| 11 | A | 566 | 566 | 1.54 | |||
| 12 | A | 316 | 316 | 2.92 | |||
| 13 | A | 250 | 250 | 14.41 | |||
| 14 | B | 3728 | 3728 | 9.98 | |||
| 15 | B | 3630 | 3630 | 5.98 | |||
| 16 | B | 3261 | 3261 | 41.36 | |||
| 17 | B | 1701 | 1701 | 53.22 | |||
| 18 | B | 1437 | 1437 | 9.32 | |||
| 19 | B | 1208 | 1208 | 113.96 | |||
| 20 | B | 1163 | 1163 | 0.52 | |||
| 21 | B | 873 | 873 | 97.61 | |||
| 22 | B | 781 | 781 | 240.82 | |||
| 23 | B | 339 | 339 | 23.61 | |||
| 24 | B | 242 | 242 | 105.40 |
| A | B | C |
|---|---|---|
| 1.43539 | 0.13220 | 0.12290 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.315 | 0.589 | 0.025 |
| C2 | -0.315 | -0.589 | 0.025 |
| N3 | -0.315 | 1.855 | -0.103 |
| N4 | 0.315 | -1.855 | -0.103 |
| H5 | 1.403 | 0.631 | 0.027 |
| H6 | -1.403 | -0.631 | 0.027 |
| H7 | -1.322 | 1.783 | -0.061 |
| H8 | 1.322 | -1.783 | -0.061 |
| H9 | -0.009 | 2.502 | 0.609 |
| H10 | 0.009 | -2.502 | 0.609 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3369 | 1.4194 | 2.4476 | 1.0886 | 2.1076 | 2.0272 | 2.5782 | 2.0261 | 3.1612 | C2 | 1.3369 | 2.4476 | 1.4194 | 2.1076 | 1.0886 | 2.5782 | 2.0272 | 3.1612 | 2.0261 | N3 | 1.4194 | 2.4476 | 3.7627 | 2.1132 | 2.7168 | 1.0099 | 3.9889 | 1.0099 | 4.4267 | N4 | 2.4476 | 1.4194 | 3.7627 | 2.7168 | 2.1132 | 3.9889 | 1.0099 | 4.4267 | 1.0099 | H5 | 1.0886 | 2.1076 | 2.1132 | 2.7168 | 3.0769 | 2.9591 | 2.4169 | 2.4153 | 3.4784 | H6 | 2.1076 | 1.0886 | 2.7168 | 2.1132 | 3.0769 | 2.4169 | 2.9591 | 3.4784 | 2.4153 | H7 | 2.0272 | 2.5782 | 1.0099 | 3.9889 | 2.9591 | 2.4169 | 4.4381 | 1.6396 | 4.5365 | H8 | 2.5782 | 2.0272 | 3.9889 | 1.0099 | 2.4169 | 2.9591 | 4.4381 | 4.5365 | 1.6396 | H9 | 2.0261 | 3.1612 | 1.0099 | 4.4267 | 2.4153 | 3.4784 | 1.6396 | 4.5365 | 5.0045 | H10 | 3.1612 | 2.0261 | 4.4267 | 1.0099 | 3.4784 | 2.4153 | 4.5365 | 1.6396 | 5.0045 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.227 | C1 | C2 | H6 | 120.329 | |
| C1 | N3 | H7 | 112.025 | C1 | N3 | H9 | 111.924 | |
| C2 | C1 | N3 | 125.227 | C2 | C1 | H5 | 120.329 | |
| C2 | N4 | H8 | 112.025 | C2 | N4 | H10 | 111.924 | |
| N3 | C1 | H5 | 114.183 | N4 | C2 | H6 | 114.183 | |
| H7 | N3 | H9 | 108.536 | H8 | N4 | H10 | 108.536 |