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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 | -189.550374 |
| Energy at 298.15K | -189.560690 |
| Nuclear repulsion energy | 134.691361 |
| 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 | 3555 | 3377 | 0.03 | |||
| 2 | A | 3160 | 3003 | 2.87 | |||
| 3 | A | 3111 | 2956 | 10.90 | |||
| 4 | A | 3022 | 2871 | 106.40 | |||
| 5 | A | 1593 | 1514 | 2.50 | |||
| 6 | A | 1585 | 1506 | 0.85 | |||
| 7 | A | 1562 | 1484 | 0.00 | |||
| 8 | A | 1513 | 1438 | 0.02 | |||
| 9 | A | 1283 | 1219 | 16.79 | |||
| 10 | A | 1179 | 1120 | 2.09 | |||
| 11 | A | 1134 | 1077 | 0.97 | |||
| 12 | A | 950 | 903 | 45.07 | |||
| 13 | A | 671 | 637 | 182.73 | |||
| 14 | A | 354 | 336 | 11.22 | |||
| 15 | A | 288 | 274 | 2.04 | |||
| 16 | A | 181 | 172 | 0.03 | |||
| 17 | B | 3571 | 3393 | 0.22 | |||
| 18 | B | 3160 | 3002 | 52.43 | |||
| 19 | B | 3111 | 2956 | 74.38 | |||
| 20 | B | 3007 | 2857 | 8.70 | |||
| 21 | B | 1591 | 1511 | 10.64 | |||
| 22 | B | 1554 | 1476 | 14.18 | |||
| 23 | B | 1514 | 1439 | 0.11 | |||
| 24 | B | 1501 | 1426 | 0.48 | |||
| 25 | B | 1199 | 1139 | 4.70 | |||
| 26 | B | 1169 | 1110 | 24.39 | |||
| 27 | B | 1020 | 969 | 0.86 | |||
| 28 | B | 716 | 680 | 49.33 | |||
| 29 | B | 508 | 483 | 5.52 | |||
| 30 | B | 222 | 211 | 1.88 |
| A | B | C |
|---|---|---|
| 0.49011 | 0.17688 | 0.14640 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.164 | 0.703 | -0.679 |
| N2 | 0.164 | -0.703 | -0.679 |
| C3 | 0.164 | 1.486 | 0.537 |
| C4 | -0.164 | -1.486 | 0.537 |
| H5 | -1.132 | 0.811 | -0.974 |
| H6 | 1.132 | -0.811 | -0.974 |
| H7 | -0.131 | 2.526 | 0.351 |
| H8 | -0.328 | 1.143 | 1.464 |
| H9 | 1.251 | 1.458 | 0.691 |
| H10 | 0.131 | -2.526 | 0.351 |
| H11 | 0.328 | -1.143 | 1.464 |
| H12 | -1.251 | -1.458 | 0.691 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4446 | 1.4826 | 2.5039 | 1.0174 | 2.0149 | 2.0932 | 2.1941 | 2.1088 | 3.4019 | 2.8713 | 2.7796 | N2 | 1.4446 | 2.5039 | 1.4826 | 2.0149 | 1.0174 | 3.4019 | 2.8713 | 2.7796 | 2.0932 | 2.1941 | 2.1088 | C3 | 1.4826 | 2.5039 | 2.9893 | 2.1023 | 2.9143 | 1.0969 | 1.1046 | 1.0975 | 4.0156 | 2.7919 | 3.2692 | C4 | 2.5039 | 1.4826 | 2.9893 | 2.9143 | 2.1023 | 4.0156 | 2.7919 | 3.2692 | 1.0969 | 1.1046 | 1.0975 | H5 | 1.0174 | 2.0149 | 2.1023 | 2.9143 | 2.7846 | 2.3873 | 2.5894 | 2.9780 | 3.8052 | 3.4488 | 2.8164 | H6 | 2.0149 | 1.0174 | 2.9143 | 2.1023 | 2.7846 | 3.8052 | 3.4488 | 2.8164 | 2.3873 | 2.5894 | 2.9780 | H7 | 2.0932 | 3.4019 | 1.0969 | 4.0156 | 2.3873 | 3.8052 | 1.7867 | 1.7788 | 5.0578 | 3.8609 | 4.1515 | H8 | 2.1941 | 2.8713 | 1.1046 | 2.7919 | 2.5894 | 3.4488 | 1.7867 | 1.7857 | 3.8609 | 2.3774 | 2.8654 | H9 | 2.1088 | 2.7796 | 1.0975 | 3.2692 | 2.9780 | 2.8164 | 1.7788 | 1.7857 | 4.1515 | 2.8654 | 3.8410 | H10 | 3.4019 | 2.0932 | 4.0156 | 1.0969 | 3.8052 | 2.3873 | 5.0578 | 3.8609 | 4.1515 | 1.7867 | 1.7788 | H11 | 2.8713 | 2.1941 | 2.7919 | 1.1046 | 3.4488 | 2.5894 | 3.8609 | 2.3774 | 2.8654 | 1.7867 | 1.7857 | H12 | 2.7796 | 2.1088 | 3.2692 | 1.0975 | 2.8164 | 2.9780 | 4.1515 | 2.8654 | 3.8410 | 1.7788 | 1.7857 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 117.605 | N1 | N2 | H6 | 108.601 | |
| N1 | C3 | H7 | 107.539 | N1 | C3 | H8 | 115.223 | |
| N1 | C3 | H9 | 108.725 | N2 | N1 | C3 | 117.605 | |
| N2 | N1 | H5 | 108.601 | N2 | C4 | H10 | 107.539 | |
| N2 | C4 | H11 | 115.223 | N2 | C4 | H12 | 108.725 | |
| C3 | N1 | H5 | 113.158 | C4 | N2 | H6 | 113.158 | |
| H7 | C3 | H8 | 108.498 | H7 | C3 | H9 | 108.306 | |
| H8 | C3 | H9 | 108.364 | H10 | C4 | H11 | 108.498 | |
| H10 | C4 | H12 | 108.306 | H11 | C4 | H12 | 108.364 |