Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -241.921655 |
Energy at 298.15K | -241.930967 |
Nuclear repulsion energy | 197.109939 |
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' | 3608 | 3444 | ||||
2 | A1' | 2668 | 2547 | ||||
3 | A1' | 951 | 908 | ||||
4 | A1' | 864 | 825 | ||||
5 | A2' | 1324 | 1264 | ||||
6 | A2' | 1250 | 1194 | ||||
7 | A2' | 1056 | 1009 | ||||
8 | A2" | 920 | 879 | ||||
9 | A2" | 745 | 711 | ||||
10 | A2" | 389 | 371 | ||||
11 | E' | 3610 | 3447 | ||||
11 | E' | 3610 | 3446 | ||||
12 | E' | 2659 | 2539 | ||||
12 | E' | 2659 | 2538 | ||||
13 | E' | 1509 | 1441 | ||||
13 | E' | 1509 | 1441 | ||||
14 | E' | 1410 | 1346 | ||||
14 | E' | 1410 | 1346 | ||||
15 | E' | 1089 | 1039 | ||||
15 | E' | 1088 | 1039 | ||||
16 | E' | 952 | 909 | ||||
16 | E' | 952 | 909 | ||||
17 | E' | 520 | 496 | ||||
17 | E' | 520 | 496 | ||||
18 | E" | 911 | 870 | ||||
18 | E" | 911 | 870 | ||||
19 | E" | 718 | 685 | ||||
19 | E" | 718 | 685 | ||||
20 | E" | 279 | 266 | ||||
20 | E" | 279 | 266 |
A | B | C |
---|---|---|
0.17466 | 0.17466 | 0.08733 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.413 | 0.000 |
N2 | 1.224 | -0.706 | 0.000 |
N3 | -1.224 | -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 | 2.428 | 0.000 |
H8 | 2.103 | -1.214 | 0.000 |
H9 | -2.103 | -1.214 | 0.000 |
H10 | 0.000 | -2.657 | 0.000 |
H11 | -2.301 | 1.328 | 0.000 |
H12 | 2.301 | 1.328 | 0.000 |
N1 | N2 | N3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.4471 | 2.4471 | 2.8689 | 1.4349 | 1.4349 | 1.0149 | 3.3645 | 3.3645 | 4.0696 | 2.3024 | 2.3024 | N2 | 2.4471 | 2.4471 | 1.4349 | 2.8689 | 1.4349 | 3.3645 | 1.0149 | 3.3645 | 2.3024 | 4.0696 | 2.3024 | N3 | 2.4471 | 2.4471 | 1.4349 | 1.4349 | 2.8689 | 3.3645 | 3.3645 | 1.0149 | 2.3024 | 2.3024 | 4.0696 | B4 | 2.8689 | 1.4349 | 1.4349 | 2.5219 | 2.5219 | 3.8838 | 2.1164 | 2.1164 | 1.2007 | 3.6120 | 3.6120 | B5 | 1.4349 | 2.8689 | 1.4349 | 2.5219 | 2.5219 | 2.1164 | 3.8838 | 2.1164 | 3.6120 | 1.2007 | 3.6120 | B6 | 1.4349 | 1.4349 | 2.8689 | 2.5219 | 2.5219 | 2.1164 | 2.1164 | 3.8838 | 3.6120 | 3.6120 | 1.2007 | H7 | 1.0149 | 3.3645 | 3.3645 | 3.8838 | 2.1164 | 2.1164 | 4.2050 | 4.2050 | 5.0845 | 2.5500 | 2.5500 | H8 | 3.3645 | 1.0149 | 3.3645 | 2.1164 | 3.8838 | 2.1164 | 4.2050 | 4.2050 | 2.5500 | 5.0845 | 2.5500 | H9 | 3.3645 | 3.3645 | 1.0149 | 2.1164 | 2.1164 | 3.8838 | 4.2050 | 4.2050 | 2.5500 | 2.5500 | 5.0845 | H10 | 4.0696 | 2.3024 | 2.3024 | 1.2007 | 3.6120 | 3.6120 | 5.0845 | 2.5500 | 2.5500 | 4.6017 | 4.6017 | H11 | 2.3024 | 4.0696 | 2.3024 | 3.6120 | 1.2007 | 3.6120 | 2.5500 | 5.0845 | 2.5500 | 4.6017 | 4.6017 | H12 | 2.3024 | 2.3024 | 4.0696 | 3.6120 | 3.6120 | 1.2007 | 2.5500 | 2.5500 | 5.0845 | 4.6017 | 4.6017 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | B5 | N3 | 117.013 | N1 | B5 | H11 | 121.493 | |
N1 | B6 | N2 | 117.013 | N1 | B6 | H12 | 121.493 | |
N2 | B4 | N3 | 117.013 | N2 | B4 | H10 | 121.493 | |
N2 | B6 | H12 | 121.494 | N3 | B4 | H10 | 121.493 | |
N3 | B5 | H11 | 121.494 | B4 | N2 | B6 | 122.987 | |
B4 | N2 | H8 | 118.506 | B4 | N3 | B5 | 122.987 | |
B4 | N3 | H9 | 118.506 | B5 | N1 | B6 | 122.987 | |
B5 | N1 | H7 | 118.506 | B5 | N3 | H9 | 118.507 | |
B6 | N1 | H7 | 118.506 | B6 | N2 | H8 | 118.507 |