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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 | -241.888226 |
| Energy at 298.15K | -241.897618 |
| Nuclear repulsion energy | 197.667200 |
| 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' | 3673 | 3448 | 0.00 | |||
| 2 | A1' | 2693 | 2528 | 0.00 | |||
| 3 | A1' | 968 | 909 | 0.00 | |||
| 4 | A1' | 881 | 827 | 0.00 | |||
| 5 | A2' | 1343 | 1261 | 0.00 | |||
| 6 | A2' | 1265 | 1187 | 0.00 | |||
| 7 | A2' | 1074 | 1008 | 0.00 | |||
| 8 | A2" | 946 | 888 | 279.65 | |||
| 9 | A2" | 751 | 705 | 72.21 | |||
| 10 | A2" | 392 | 368 | 36.61 | |||
| 11 | E' | 3675 | 3449 | 48.47 | |||
| 11 | E' | 3675 | 3449 | 48.47 | |||
| 12 | E' | 2684 | 2519 | 285.05 | |||
| 12 | E' | 2684 | 2519 | 285.05 | |||
| 13 | E' | 1536 | 1441 | 576.78 | |||
| 13 | E' | 1536 | 1441 | 576.78 | |||
| 14 | E' | 1434 | 1346 | 8.99 | |||
| 14 | E' | 1434 | 1346 | 8.99 | |||
| 15 | E' | 1102 | 1035 | 0.00 | |||
| 15 | E' | 1102 | 1035 | 0.00 | |||
| 16 | E' | 966 | 907 | 0.02 | |||
| 16 | E' | 966 | 907 | 0.02 | |||
| 17 | E' | 530 | 497 | 0.40 | |||
| 17 | E' | 530 | 497 | 0.40 | |||
| 18 | E" | 934 | 877 | 0.00 | |||
| 18 | E" | 934 | 877 | 0.00 | |||
| 19 | E" | 725 | 680 | 0.00 | |||
| 19 | E" | 725 | 680 | 0.00 | |||
| 20 | E" | 283 | 266 | 0.00 | |||
| 20 | E" | 283 | 266 | 0.00 |
| A | B | C |
|---|---|---|
| 0.17563 | 0.17563 | 0.08781 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 1.411 | 0.000 |
| N2 | 1.222 | -0.705 | 0.000 |
| N3 | -1.222 | -0.705 | 0.000 |
| B4 | 0.000 | -1.450 | 0.000 |
| B5 | -1.256 | 0.725 | 0.000 |
| B6 | 1.256 | 0.725 | 0.000 |
| H7 | 0.000 | 2.421 | 0.000 |
| H8 | 2.097 | -1.211 | 0.000 |
| H9 | -2.097 | -1.211 | 0.000 |
| H10 | 0.000 | -2.649 | 0.000 |
| H11 | -2.294 | 1.324 | 0.000 |
| H12 | 2.294 | 1.324 | 0.000 |
| N1 | N2 | N3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 2.4431 | 2.4431 | 2.8607 | 1.4308 | 1.4308 | 1.0105 | 3.3564 | 3.3564 | 4.0591 | 2.2954 | 2.2954 | N2 | 2.4431 | 2.4431 | 1.4308 | 2.8607 | 1.4308 | 3.3564 | 1.0105 | 3.3564 | 2.2954 | 4.0591 | 2.2954 | N3 | 2.4431 | 2.4431 | 1.4308 | 1.4308 | 2.8607 | 3.3564 | 3.3564 | 1.0105 | 2.2954 | 2.2954 | 4.0591 | B4 | 2.8607 | 1.4308 | 1.4308 | 2.5118 | 2.5118 | 3.8712 | 2.1103 | 2.1103 | 1.1984 | 3.5999 | 3.5999 | B5 | 1.4308 | 2.8607 | 1.4308 | 2.5118 | 2.5118 | 2.1103 | 3.8712 | 2.1103 | 3.5999 | 1.1984 | 3.5999 | B6 | 1.4308 | 1.4308 | 2.8607 | 2.5118 | 2.5118 | 2.1103 | 2.1103 | 3.8712 | 3.5999 | 3.5999 | 1.1984 | H7 | 1.0105 | 3.3564 | 3.3564 | 3.8712 | 2.1103 | 2.1103 | 4.1933 | 4.1933 | 5.0696 | 2.5425 | 2.5425 | H8 | 3.3564 | 1.0105 | 3.3564 | 2.1103 | 3.8712 | 2.1103 | 4.1933 | 4.1933 | 2.5425 | 5.0696 | 2.5425 | H9 | 3.3564 | 3.3564 | 1.0105 | 2.1103 | 2.1103 | 3.8712 | 4.1933 | 4.1933 | 2.5425 | 2.5425 | 5.0696 | H10 | 4.0591 | 2.2954 | 2.2954 | 1.1984 | 3.5999 | 3.5999 | 5.0696 | 2.5425 | 2.5425 | 4.5875 | 4.5875 | H11 | 2.2954 | 4.0591 | 2.2954 | 3.5999 | 1.1984 | 3.5999 | 2.5425 | 5.0696 | 2.5425 | 4.5875 | 4.5875 | H12 | 2.2954 | 2.2954 | 4.0591 | 3.5999 | 3.5999 | 1.1984 | 2.5425 | 2.5425 | 5.0696 | 4.5875 | 4.5875 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | B5 | N3 | 117.246 | N1 | B5 | H11 | 121.377 | |
| N1 | B6 | N2 | 117.246 | N1 | B6 | H12 | 121.377 | |
| N2 | B4 | N3 | 117.246 | N2 | B4 | H10 | 121.377 | |
| N2 | B6 | H12 | 121.377 | N3 | B4 | H10 | 121.377 | |
| N3 | B5 | H11 | 121.377 | B4 | N2 | B6 | 122.754 | |
| B4 | N2 | H8 | 118.623 | B4 | N3 | B5 | 122.754 | |
| B4 | N3 | H9 | 118.623 | B5 | N1 | B6 | 122.754 | |
| B5 | N1 | H7 | 118.623 | B5 | N3 | H9 | 118.623 | |
| B6 | N1 | H7 | 118.623 | B6 | N2 | H8 | 118.623 |