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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 | -241.908975 |
| Energy at 298.15K | -241.918359 |
| Nuclear repulsion energy | 196.868206 |
| 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' | 3670 | 3496 | 0.00 | |||
| 2 | A1' | 2670 | 2543 | 0.00 | |||
| 3 | A1' | 946 | 902 | 0.00 | |||
| 4 | A1' | 857 | 817 | 0.00 | |||
| 5 | A2' | 1314 | 1252 | 0.00 | |||
| 6 | A2' | 1246 | 1187 | 0.00 | |||
| 7 | A2' | 1046 | 996 | 0.00 | |||
| 8 | A2" | 928 | 884 | 184.34 | |||
| 9 | A2" | 740 | 705 | 57.77 | |||
| 10 | A2" | 395 | 377 | 23.67 | |||
| 11 | E' | 3674 | 3499 | 63.14 | |||
| 11 | E' | 3674 | 3499 | 63.14 | |||
| 12 | E' | 2661 | 2534 | 303.61 | |||
| 12 | E' | 2661 | 2534 | 303.61 | |||
| 13 | E' | 1499 | 1428 | 500.78 | |||
| 13 | E' | 1499 | 1428 | 500.78 | |||
| 14 | E' | 1400 | 1333 | 6.32 | |||
| 14 | E' | 1400 | 1333 | 6.32 | |||
| 15 | E' | 1084 | 1033 | 0.00 | |||
| 15 | E' | 1084 | 1033 | 0.00 | |||
| 16 | E' | 946 | 901 | 0.12 | |||
| 16 | E' | 946 | 901 | 0.12 | |||
| 17 | E' | 521 | 497 | 0.57 | |||
| 17 | E' | 521 | 497 | 0.57 | |||
| 18 | E" | 932 | 888 | 0.00 | |||
| 18 | E" | 932 | 888 | 0.00 | |||
| 19 | E" | 710 | 676 | 0.00 | |||
| 19 | E" | 710 | 676 | 0.00 | |||
| 20 | E" | 285 | 272 | 0.00 | |||
| 20 | E" | 285 | 272 | 0.00 |
| A | B | C |
|---|---|---|
| 0.17423 | 0.17423 | 0.08712 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 1.415 | 0.000 |
| N2 | 1.225 | -0.707 | 0.000 |
| N3 | -1.225 | -0.707 | 0.000 |
| B4 | 0.000 | -1.457 | 0.000 |
| B5 | -1.262 | 0.729 | 0.000 |
| B6 | 1.262 | 0.729 | 0.000 |
| H7 | 0.000 | 2.429 | 0.000 |
| H8 | 2.104 | -1.214 | 0.000 |
| H9 | -2.104 | -1.214 | 0.000 |
| H10 | 0.000 | -2.664 | 0.000 |
| H11 | -2.307 | 1.332 | 0.000 |
| H12 | 2.307 | 1.332 | 0.000 |
| N1 | N2 | N3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 2.4501 | 2.4501 | 2.8720 | 1.4365 | 1.4365 | 1.0144 | 3.3670 | 3.3670 | 4.0786 | 2.3086 | 2.3086 | N2 | 2.4501 | 2.4501 | 1.4365 | 2.8720 | 1.4365 | 3.3670 | 1.0144 | 3.3670 | 2.3086 | 4.0786 | 2.3086 | N3 | 2.4501 | 2.4501 | 1.4365 | 1.4365 | 2.8720 | 3.3670 | 3.3670 | 1.0144 | 2.3086 | 2.3086 | 4.0786 | B4 | 2.8720 | 1.4365 | 1.4365 | 2.5243 | 2.5243 | 3.8863 | 2.1175 | 2.1175 | 1.2066 | 3.6199 | 3.6199 | B5 | 1.4365 | 2.8720 | 1.4365 | 2.5243 | 2.5243 | 2.1175 | 3.8863 | 2.1175 | 3.6199 | 1.2066 | 3.6199 | B6 | 1.4365 | 1.4365 | 2.8720 | 2.5243 | 2.5243 | 2.1175 | 2.1175 | 3.8863 | 3.6199 | 3.6199 | 1.2066 | H7 | 1.0144 | 3.3670 | 3.3670 | 3.8863 | 2.1175 | 2.1175 | 4.2071 | 4.2071 | 5.0930 | 2.5546 | 2.5546 | H8 | 3.3670 | 1.0144 | 3.3670 | 2.1175 | 3.8863 | 2.1175 | 4.2071 | 4.2071 | 2.5546 | 5.0930 | 2.5546 | H9 | 3.3670 | 3.3670 | 1.0144 | 2.1175 | 2.1175 | 3.8863 | 4.2071 | 4.2071 | 2.5546 | 2.5546 | 5.0930 | H10 | 4.0786 | 2.3086 | 2.3086 | 1.2066 | 3.6199 | 3.6199 | 5.0930 | 2.5546 | 2.5546 | 4.6142 | 4.6142 | H11 | 2.3086 | 4.0786 | 2.3086 | 3.6199 | 1.2066 | 3.6199 | 2.5546 | 5.0930 | 2.5546 | 4.6142 | 4.6142 | H12 | 2.3086 | 2.3086 | 4.0786 | 3.6199 | 3.6199 | 1.2066 | 2.5546 | 2.5546 | 5.0930 | 4.6142 | 4.6142 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | B5 | N3 | 117.041 | N1 | B5 | H11 | 121.480 | |
| N1 | B6 | N2 | 117.041 | N1 | B6 | H12 | 121.480 | |
| N2 | B4 | N3 | 117.041 | N2 | B4 | H10 | 121.480 | |
| N2 | B6 | H12 | 121.480 | N3 | B4 | H10 | 121.480 | |
| N3 | B5 | H11 | 121.480 | B4 | N2 | B6 | 122.959 | |
| B4 | N2 | H8 | 118.520 | B4 | N3 | B5 | 122.959 | |
| B4 | N3 | H9 | 118.520 | B5 | N1 | B6 | 122.959 | |
| B5 | N1 | H7 | 118.520 | B5 | N3 | H9 | 118.520 | |
| B6 | N1 | H7 | 118.520 | B6 | N2 | H8 | 118.520 |