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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 | D3H | 1A1' |
| hartrees | |
|---|---|
| Energy at 0K | -241.925298 |
| Energy at 298.15K | -241.934569 |
| Nuclear repulsion energy | 197.395642 |
| 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' | 3705 | 3485 | 0.00 | |||
| 2 | A1' | 2720 | 2559 | 0.00 | |||
| 3 | A1' | 948 | 892 | 0.00 | |||
| 4 | A1' | 861 | 810 | 0.00 | |||
| 5 | A2' | 1335 | 1256 | 0.00 | |||
| 6 | A2' | 1263 | 1188 | 0.00 | |||
| 7 | A2' | 1067 | 1003 | 0.00 | |||
| 8 | A2" | 907 | 853 | 212.37 | |||
| 9 | A2" | 733 | 689 | 76.58 | |||
| 10 | A2" | 368 | 346 | 41.65 | |||
| 11 | E' | 3708 | 3488 | 58.54 | |||
| 11 | E' | 3708 | 3488 | 58.54 | |||
| 12 | E' | 2711 | 2550 | 305.38 | |||
| 12 | E' | 2711 | 2550 | 305.38 | |||
| 13 | E' | 1509 | 1419 | 585.98 | |||
| 13 | E' | 1509 | 1419 | 585.98 | |||
| 14 | E' | 1415 | 1331 | 20.45 | |||
| 14 | E' | 1415 | 1331 | 20.45 | |||
| 15 | E' | 1097 | 1032 | 0.01 | |||
| 15 | E' | 1097 | 1032 | 0.01 | |||
| 16 | E' | 956 | 899 | 0.04 | |||
| 16 | E' | 956 | 899 | 0.04 | |||
| 17 | E' | 520 | 489 | 0.24 | |||
| 17 | E' | 520 | 489 | 0.24 | |||
| 18 | E" | 916 | 861 | 0.00 | |||
| 18 | E" | 916 | 861 | 0.00 | |||
| 19 | E" | 696 | 654 | 0.00 | |||
| 19 | E" | 696 | 654 | 0.00 | |||
| 20 | E" | 266 | 250 | 0.00 | |||
| 20 | E" | 266 | 250 | 0.00 |
| A | B | C |
|---|---|---|
| 0.17502 | 0.17502 | 0.08751 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 1.412 | 0.000 |
| N2 | 1.223 | -0.706 | 0.000 |
| N3 | -1.223 | -0.706 | 0.000 |
| B4 | 0.000 | -1.456 | 0.000 |
| B5 | -1.261 | 0.728 | 0.000 |
| B6 | 1.261 | 0.728 | 0.000 |
| H7 | 0.000 | 2.421 | 0.000 |
| H8 | 2.096 | -1.210 | 0.000 |
| H9 | -2.096 | -1.210 | 0.000 |
| H10 | 0.000 | -2.646 | 0.000 |
| H11 | -2.291 | 1.323 | 0.000 |
| H12 | 2.291 | 1.323 | 0.000 |
| N1 | N2 | N3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 2.4451 | 2.4451 | 2.8679 | 1.4345 | 1.4345 | 1.0090 | 3.3571 | 3.3571 | 4.0574 | 2.2930 | 2.2930 | N2 | 2.4451 | 2.4451 | 1.4345 | 2.8679 | 1.4345 | 3.3571 | 1.0090 | 3.3571 | 2.2930 | 4.0574 | 2.2930 | N3 | 2.4451 | 2.4451 | 1.4345 | 1.4345 | 2.8679 | 3.3571 | 3.3571 | 1.0090 | 2.2930 | 2.2930 | 4.0574 | B4 | 2.8679 | 1.4345 | 1.4345 | 2.5222 | 2.5222 | 3.8769 | 2.1108 | 2.1108 | 1.1896 | 3.6018 | 3.6018 | B5 | 1.4345 | 2.8679 | 1.4345 | 2.5222 | 2.5222 | 2.1108 | 3.8769 | 2.1108 | 3.6018 | 1.1896 | 3.6018 | B6 | 1.4345 | 1.4345 | 2.8679 | 2.5222 | 2.5222 | 2.1108 | 2.1108 | 3.8769 | 3.6018 | 3.6018 | 1.1896 | H7 | 1.0090 | 3.3571 | 3.3571 | 3.8769 | 2.1108 | 2.1108 | 4.1928 | 4.1928 | 5.0665 | 2.5407 | 2.5407 | H8 | 3.3571 | 1.0090 | 3.3571 | 2.1108 | 3.8769 | 2.1108 | 4.1928 | 4.1928 | 2.5407 | 5.0665 | 2.5407 | H9 | 3.3571 | 3.3571 | 1.0090 | 2.1108 | 2.1108 | 3.8769 | 4.1928 | 4.1928 | 2.5407 | 2.5407 | 5.0665 | H10 | 4.0574 | 2.2930 | 2.2930 | 1.1896 | 3.6018 | 3.6018 | 5.0665 | 2.5407 | 2.5407 | 4.5826 | 4.5826 | H11 | 2.2930 | 4.0574 | 2.2930 | 3.6018 | 1.1896 | 3.6018 | 2.5407 | 5.0665 | 2.5407 | 4.5826 | 4.5826 | H12 | 2.2930 | 2.2930 | 4.0574 | 3.6018 | 3.6018 | 1.1896 | 2.5407 | 2.5407 | 5.0665 | 4.5826 | 4.5826 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | B5 | N3 | 116.922 | N1 | B5 | H11 | 121.539 | |
| N1 | B6 | N2 | 116.922 | N1 | B6 | H12 | 121.539 | |
| N2 | B4 | N3 | 116.922 | N2 | B4 | H10 | 121.539 | |
| N2 | B6 | H12 | 121.539 | N3 | B4 | H10 | 121.539 | |
| N3 | B5 | H11 | 121.539 | B4 | N2 | B6 | 123.078 | |
| B4 | N2 | H8 | 118.461 | B4 | N3 | B5 | 123.078 | |
| B4 | N3 | H9 | 118.461 | B5 | N1 | B6 | 123.078 | |
| B5 | N1 | H7 | 118.461 | B5 | N3 | H9 | 118.461 | |
| B6 | N1 | H7 | 118.461 | B6 | N2 | H8 | 118.461 |