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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -263.474316 |
| Energy at 298.15K | -263.480045 |
| HF Energy | -262.644883 |
| Nuclear repulsion energy | 206.925287 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3260 | 3074 | 3.87 | |||
| 2 | A1 | 3240 | 3056 | 1.07 | |||
| 3 | A1 | 1633 | 1540 | 6.73 | |||
| 4 | A1 | 1503 | 1417 | 3.10 | |||
| 5 | A1 | 1313 | 1238 | 0.00 | |||
| 6 | A1 | 1200 | 1131 | 0.18 | |||
| 7 | A1 | 1108 | 1045 | 8.29 | |||
| 8 | A1 | 1000 | 943 | 6.75 | |||
| 9 | A1 | 678 | 639 | 2.49 | |||
| 10 | A2 | 941 | 887 | 0.00 | |||
| 11 | A2 | 930 | 877 | 0.00 | |||
| 12 | A2 | 695 | 655 | 0.00 | |||
| 13 | A2 | 359 | 338 | 0.00 | |||
| 14 | B1 | 944 | 890 | 0.02 | |||
| 15 | B1 | 760 | 717 | 41.14 | |||
| 16 | B1 | 369 | 348 | 9.73 | |||
| 17 | B2 | 3250 | 3065 | 16.87 | |||
| 18 | B2 | 3234 | 3050 | 3.72 | |||
| 19 | B2 | 1630 | 1537 | 6.09 | |||
| 20 | B2 | 1453 | 1370 | 17.61 | |||
| 21 | B2 | 1325 | 1249 | 2.43 | |||
| 22 | B2 | 1104 | 1041 | 1.96 | |||
| 23 | B2 | 1068 | 1007 | 1.18 | |||
| 24 | B2 | 628 | 592 | 0.01 |
| A | B | C |
|---|---|---|
| 0.20707 | 0.19731 | 0.10104 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.694 | 1.180 |
| C2 | 0.000 | -0.694 | 1.180 |
| C3 | 0.000 | -1.328 | -0.064 |
| C4 | 0.000 | 1.328 | -0.064 |
| H5 | 0.000 | 1.259 | 2.105 |
| H6 | 0.000 | -1.259 | 2.105 |
| H7 | 0.000 | -2.408 | -0.140 |
| H8 | 0.000 | 2.408 | -0.140 |
| N9 | 0.000 | 0.661 | -1.238 |
| N10 | 0.000 | -0.661 | -1.238 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3882 | 2.3747 | 1.3968 | 1.0833 | 2.1608 | 3.3717 | 2.1637 | 2.4184 | 2.7722 | C2 | 1.3882 | 1.3968 | 2.3747 | 2.1608 | 1.0833 | 2.1637 | 3.3717 | 2.7722 | 2.4184 | C3 | 2.3747 | 1.3968 | 2.6568 | 3.3762 | 2.1699 | 1.0826 | 3.7375 | 2.3103 | 1.3499 | C4 | 1.3968 | 2.3747 | 2.6568 | 2.1699 | 3.3762 | 3.7375 | 1.0826 | 1.3499 | 2.3103 | H5 | 1.0833 | 2.1608 | 3.3762 | 2.1699 | 2.5180 | 4.2997 | 2.5217 | 3.3955 | 3.8549 | H6 | 2.1608 | 1.0833 | 2.1699 | 3.3762 | 2.5180 | 2.5217 | 4.2997 | 3.8549 | 3.3955 | H7 | 3.3717 | 2.1637 | 1.0826 | 3.7375 | 4.2997 | 2.5217 | 4.8167 | 3.2603 | 2.0632 | H8 | 2.1637 | 3.3717 | 3.7375 | 1.0826 | 2.5217 | 4.2997 | 4.8167 | 2.0632 | 3.2603 | N9 | 2.4184 | 2.7722 | 2.3103 | 1.3499 | 3.3955 | 3.8549 | 3.2603 | 2.0632 | 1.3230 | N10 | 2.7722 | 2.4184 | 1.3499 | 2.3103 | 3.8549 | 3.3955 | 2.0632 | 3.2603 | 1.3230 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 117.008 | C1 | C2 | H6 | 121.432 | |
| C1 | C4 | H8 | 121.023 | C1 | C4 | N9 | 123.385 | |
| C2 | C1 | C4 | 117.008 | C2 | C1 | H5 | 121.432 | |
| C2 | C3 | H7 | 121.023 | C2 | C3 | N10 | 123.385 | |
| C3 | C2 | H6 | 121.559 | C3 | N10 | N9 | 119.606 | |
| C4 | C1 | H5 | 121.559 | C4 | N9 | N10 | 119.606 | |
| H7 | C3 | N10 | 115.592 | H8 | C4 | N9 | 115.592 |
Electronic state