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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 | -263.648824 |
| Energy at 298.15K | -263.654641 |
| HF Energy | -262.670934 |
| Nuclear repulsion energy | 207.592893 |
| 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 | 3265 | 3084 | 2.24 | |||
| 2 | A1 | 3238 | 3058 | 0.10 | |||
| 3 | A1 | 1605 | 1516 | 6.49 | |||
| 4 | A1 | 1483 | 1401 | 2.48 | |||
| 5 | A1 | 1326 | 1252 | 0.01 | |||
| 6 | A1 | 1175 | 1109 | 0.09 | |||
| 7 | A1 | 1098 | 1037 | 8.90 | |||
| 8 | A1 | 1002 | 946 | 5.36 | |||
| 9 | A1 | 668 | 631 | 3.05 | |||
| 10 | A2 | 1016 | 959 | 0.00 | |||
| 11 | A2 | 956 | 903 | 0.00 | |||
| 12 | A2 | 766 | 723 | 0.00 | |||
| 13 | A2 | 370 | 350 | 0.00 | |||
| 14 | B1 | 988 | 933 | 0.01 | |||
| 15 | B1 | 776 | 733 | 31.84 | |||
| 16 | B1 | 371 | 351 | 9.11 | |||
| 17 | B2 | 3252 | 3072 | 7.39 | |||
| 18 | B2 | 3234 | 3054 | 5.24 | |||
| 19 | B2 | 1604 | 1515 | 6.25 | |||
| 20 | B2 | 1427 | 1348 | 15.97 | |||
| 21 | B2 | 1311 | 1238 | 2.92 | |||
| 22 | B2 | 1087 | 1027 | 2.12 | |||
| 23 | B2 | 1060 | 1001 | 1.43 | |||
| 24 | B2 | 616 | 582 | 0.12 |
| A | B | C |
|---|---|---|
| 0.20880 | 0.19818 | 0.10167 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.692 | 1.181 |
| C2 | 0.000 | -0.692 | 1.181 |
| C3 | 0.000 | -1.320 | -0.064 |
| C4 | 0.000 | 1.320 | -0.064 |
| H5 | 0.000 | 1.271 | 2.096 |
| H6 | 0.000 | -1.271 | 2.096 |
| H7 | 0.000 | -2.401 | -0.149 |
| H8 | 0.000 | 2.401 | -0.149 |
| N9 | 0.000 | 0.670 | -1.236 |
| N10 | 0.000 | -0.670 | -1.236 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3842 | 2.3658 | 1.3942 | 1.0830 | 2.1661 | 3.3669 | 2.1655 | 2.4170 | 2.7742 | C2 | 1.3842 | 1.3942 | 2.3658 | 2.1661 | 1.0830 | 2.1655 | 3.3669 | 2.7742 | 2.4170 | C3 | 2.3658 | 1.3942 | 2.6394 | 3.3732 | 2.1606 | 1.0845 | 3.7215 | 2.3091 | 1.3401 | C4 | 1.3942 | 2.3658 | 2.6394 | 2.1606 | 3.3732 | 3.7215 | 1.0845 | 1.3401 | 2.3091 | H5 | 1.0830 | 2.1661 | 3.3732 | 2.1606 | 2.5424 | 4.3042 | 2.5136 | 3.3859 | 3.8562 | H6 | 2.1661 | 1.0830 | 2.1606 | 3.3732 | 2.5424 | 2.5136 | 4.3042 | 3.8562 | 3.3859 | H7 | 3.3669 | 2.1655 | 1.0845 | 3.7215 | 4.3042 | 2.5136 | 4.8017 | 3.2573 | 2.0438 | H8 | 2.1655 | 3.3669 | 3.7215 | 1.0845 | 2.5136 | 4.3042 | 4.8017 | 2.0438 | 3.2573 | N9 | 2.4170 | 2.7742 | 2.3091 | 1.3401 | 3.3859 | 3.8562 | 3.2573 | 2.0438 | 1.3398 | N10 | 2.7742 | 2.4170 | 1.3401 | 2.3091 | 3.8562 | 3.3859 | 2.0438 | 3.2573 | 1.3398 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 116.753 | C1 | C2 | H6 | 122.325 | |
| C1 | C4 | H8 | 121.267 | C1 | C4 | N9 | 124.240 | |
| C2 | C1 | C4 | 116.753 | C2 | C1 | H5 | 122.325 | |
| C2 | C3 | H7 | 121.267 | C2 | C3 | N10 | 124.240 | |
| C3 | C2 | H6 | 120.922 | C3 | N10 | N9 | 119.007 | |
| C4 | C1 | H5 | 120.922 | C4 | N9 | N10 | 119.007 | |
| H7 | C3 | N10 | 114.493 | H8 | C4 | N9 | 114.493 |