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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 | -189.946088 |
| Energy at 298.15K | -189.956553 |
| Nuclear repulsion energy | 136.657739 |
| 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 | 3593 | 3397 | 0.59 | |||
| 2 | A | 3184 | 3010 | 2.41 | |||
| 3 | A | 3143 | 2971 | 11.98 | |||
| 4 | A | 3069 | 2902 | 106.26 | |||
| 5 | A | 1577 | 1491 | 2.52 | |||
| 6 | A | 1567 | 1481 | 0.19 | |||
| 7 | A | 1539 | 1455 | 0.28 | |||
| 8 | A | 1492 | 1411 | 0.23 | |||
| 9 | A | 1291 | 1221 | 12.52 | |||
| 10 | A | 1186 | 1121 | 0.21 | |||
| 11 | A | 1163 | 1099 | 0.88 | |||
| 12 | A | 954 | 902 | 25.82 | |||
| 13 | A | 770 | 728 | 142.32 | |||
| 14 | A | 344 | 325 | 8.88 | |||
| 15 | A | 320 | 302 | 0.03 | |||
| 16 | A | 193 | 183 | 0.56 | |||
| 17 | B | 3608 | 3411 | 2.35 | |||
| 18 | B | 3184 | 3010 | 55.80 | |||
| 19 | B | 3142 | 2971 | 66.24 | |||
| 20 | B | 3056 | 2889 | 8.80 | |||
| 21 | B | 1563 | 1478 | 12.23 | |||
| 22 | B | 1535 | 1451 | 12.60 | |||
| 23 | B | 1492 | 1410 | 1.85 | |||
| 24 | B | 1476 | 1395 | 0.01 | |||
| 25 | B | 1202 | 1137 | 2.43 | |||
| 26 | B | 1163 | 1099 | 21.82 | |||
| 27 | B | 1046 | 989 | 0.05 | |||
| 28 | B | 798 | 754 | 35.40 | |||
| 29 | B | 518 | 490 | 2.16 | |||
| 30 | B | 231 | 218 | 1.04 |
| A | B | C |
|---|---|---|
| 0.49118 | 0.18676 | 0.15277 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.155 | 0.697 | -0.689 |
| N2 | 0.155 | -0.697 | -0.689 |
| C3 | 0.155 | 1.437 | 0.537 |
| C4 | -0.155 | -1.437 | 0.537 |
| H5 | -1.139 | 0.778 | -0.918 |
| H6 | 1.139 | -0.778 | -0.918 |
| H7 | -0.103 | 2.482 | 0.363 |
| H8 | -0.374 | 1.094 | 1.434 |
| H9 | 1.229 | 1.378 | 0.723 |
| H10 | 0.103 | -2.482 | 0.363 |
| H11 | 0.374 | -1.094 | 1.434 |
| H12 | -1.229 | -1.378 | 0.723 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4285 | 1.4647 | 2.4612 | 1.0138 | 1.9753 | 2.0728 | 2.1706 | 2.0912 | 3.3591 | 2.8275 | 2.7307 | N2 | 1.4285 | 2.4612 | 1.4647 | 1.9753 | 1.0138 | 3.3591 | 2.8275 | 2.7307 | 2.0728 | 2.1706 | 2.0912 | C3 | 1.4647 | 2.4612 | 2.8906 | 2.0552 | 2.8265 | 1.0906 | 1.0962 | 1.0918 | 3.9236 | 2.6942 | 3.1424 | C4 | 2.4612 | 1.4647 | 2.8906 | 2.8265 | 2.0552 | 3.9236 | 2.6942 | 3.1424 | 1.0906 | 1.0962 | 1.0918 | H5 | 1.0138 | 1.9753 | 2.0552 | 2.8265 | 2.7586 | 2.3708 | 2.4927 | 2.9429 | 3.7163 | 3.3649 | 2.7110 | H6 | 1.9753 | 1.0138 | 2.8265 | 2.0552 | 2.7586 | 3.7163 | 3.3649 | 2.7110 | 2.3708 | 2.4927 | 2.9429 | H7 | 2.0728 | 3.3591 | 1.0906 | 3.9236 | 2.3708 | 3.7163 | 1.7741 | 1.7669 | 4.9691 | 3.7637 | 4.0377 | H8 | 2.1706 | 2.8275 | 1.0962 | 2.6942 | 2.4927 | 3.3649 | 1.7741 | 1.7761 | 3.7637 | 2.3127 | 2.7106 | H9 | 2.0912 | 2.7307 | 1.0918 | 3.1424 | 2.9429 | 2.7110 | 1.7669 | 1.7761 | 4.0377 | 2.7106 | 3.6930 | H10 | 3.3591 | 2.0728 | 3.9236 | 1.0906 | 3.7163 | 2.3708 | 4.9691 | 3.7637 | 4.0377 | 1.7741 | 1.7669 | H11 | 2.8275 | 2.1706 | 2.6942 | 1.0962 | 3.3649 | 2.4927 | 3.7637 | 2.3127 | 2.7106 | 1.7741 | 1.7761 | H12 | 2.7307 | 2.0912 | 3.1424 | 1.0918 | 2.7110 | 2.9429 | 4.0377 | 2.7106 | 3.6930 | 1.7669 | 1.7761 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.567 | N1 | N2 | H6 | 106.727 | |
| N1 | C3 | H7 | 107.515 | N1 | C3 | H8 | 115.137 | |
| N1 | C3 | H9 | 108.894 | N2 | N1 | C3 | 116.567 | |
| N2 | N1 | H5 | 106.727 | N2 | C4 | H10 | 107.515 | |
| N2 | C4 | H11 | 115.137 | N2 | C4 | H12 | 108.894 | |
| C3 | N1 | H5 | 110.721 | C4 | N2 | H6 | 110.721 | |
| H7 | C3 | H8 | 108.439 | H7 | C3 | H9 | 108.117 | |
| H8 | C3 | H9 | 108.537 | H10 | C4 | H11 | 108.439 | |
| H10 | C4 | H12 | 108.117 | H11 | C4 | H12 | 108.537 |