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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 | -188.832511 |
| Energy at 298.15K | |
| HF Energy | -188.156945 |
| Nuclear repulsion energy | 117.694544 |
| 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 | 3678 | 3440 | 1.40 | |||
| 2 | A | 3585 | 3353 | 1.06 | |||
| 3 | A | 3215 | 3006 | 0.04 | |||
| 4 | A | 1798 | 1681 | 0.55 | |||
| 5 | A | 1668 | 1560 | 25.99 | |||
| 6 | A | 1367 | 1278 | 0.24 | |||
| 7 | A | 1310 | 1225 | 0.11 | |||
| 8 | A | 1059 | 990 | 2.51 | |||
| 9 | A | 935 | 874 | 86.04 | |||
| 10 | A | 868 | 812 | 122.54 | |||
| 11 | A | 563 | 526 | 0.81 | |||
| 12 | A | 311 | 291 | 2.71 | |||
| 13 | A | 239 | 224 | 15.62 | |||
| 14 | B | 3678 | 3440 | 3.38 | |||
| 15 | B | 3584 | 3352 | 2.58 | |||
| 16 | B | 3218 | 3009 | 44.56 | |||
| 17 | B | 1676 | 1568 | 58.10 | |||
| 18 | B | 1424 | 1332 | 6.38 | |||
| 19 | B | 1195 | 1117 | 82.84 | |||
| 20 | B | 1156 | 1081 | 0.19 | |||
| 21 | B | 833 | 779 | 356.76 | |||
| 22 | B | 766 | 717 | 43.16 | |||
| 23 | B | 333 | 312 | 23.10 | |||
| 24 | B | 241 | 225 | 100.72 |
| A | B | C |
|---|---|---|
| 1.43738 | 0.13291 | 0.12354 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.315 | 0.587 | 0.034 |
| C2 | -0.315 | -0.587 | 0.034 |
| N3 | -0.315 | 1.849 | -0.110 |
| N4 | 0.315 | -1.849 | -0.110 |
| H5 | 1.398 | 0.629 | 0.029 |
| H6 | -1.398 | -0.629 | 0.029 |
| H7 | -1.320 | 1.773 | -0.052 |
| H8 | 1.320 | -1.773 | -0.052 |
| H9 | -0.001 | 2.506 | 0.589 |
| H10 | 0.001 | -2.506 | 0.589 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3326 | 1.4181 | 2.4406 | 1.0840 | 2.1013 | 2.0222 | 2.5670 | 2.0224 | 3.1582 | C2 | 1.3326 | 2.4406 | 1.4181 | 2.1013 | 1.0840 | 2.5670 | 2.0222 | 3.1582 | 2.0224 | N3 | 1.4181 | 2.4406 | 3.7518 | 2.1081 | 2.7083 | 1.0097 | 3.9751 | 1.0094 | 4.4223 | N4 | 2.4406 | 1.4181 | 3.7518 | 2.7083 | 2.1081 | 3.9751 | 1.0097 | 4.4223 | 1.0094 | H5 | 1.0840 | 2.1013 | 2.1081 | 2.7083 | 3.0667 | 2.9508 | 2.4051 | 2.4070 | 3.4781 | H6 | 2.1013 | 1.0840 | 2.7083 | 2.1081 | 3.0667 | 2.4051 | 2.9508 | 3.4781 | 2.4070 | H7 | 2.0222 | 2.5670 | 1.0097 | 3.9751 | 2.9508 | 2.4051 | 4.4217 | 1.6402 | 4.5243 | H8 | 2.5670 | 2.0222 | 3.9751 | 1.0097 | 2.4051 | 2.9508 | 4.4217 | 4.5243 | 1.6402 | H9 | 2.0224 | 3.1582 | 1.0094 | 4.4223 | 2.4070 | 3.4781 | 1.6402 | 4.5243 | 5.0121 | H10 | 3.1582 | 2.0224 | 4.4223 | 1.0094 | 3.4781 | 2.4070 | 4.5243 | 1.6402 | 5.0121 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.027 | C1 | C2 | H6 | 120.449 | |
| C1 | N3 | H7 | 111.702 | C1 | N3 | H9 | 111.736 | |
| C2 | C1 | N3 | 125.027 | C2 | C1 | H5 | 120.449 | |
| C2 | N4 | H8 | 111.702 | C2 | N4 | H10 | 111.736 | |
| N3 | C1 | H5 | 114.151 | N4 | C2 | H6 | 114.151 | |
| H7 | N3 | H9 | 108.652 | H8 | N4 | H10 | 108.652 |