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 | -240.304826 |
Energy at 298.15K | -240.314376 |
Nuclear repulsion energy | 194.775222 |
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' | 3536 | 3364 | 0.00 | |||
2 | A1' | 2689 | 2558 | 0.00 | |||
3 | A1' | 958 | 911 | 0.00 | |||
4 | A1' | 854 | 813 | 0.00 | |||
5 | A2' | 1376 | 1309 | 0.00 | |||
6 | A2' | 1201 | 1143 | 0.00 | |||
7 | A2' | 1062 | 1011 | 0.00 | |||
8 | A2" | 982 | 934 | 370.91 | |||
9 | A2" | 754 | 717 | 49.78 | |||
10 | A2" | 457 | 435 | 22.49 | |||
11 | E' | 3538 | 3366 | 44.51 | |||
11 | E' | 3538 | 3366 | 44.51 | |||
12 | E' | 2678 | 2547 | 283.54 | |||
12 | E' | 2678 | 2547 | 283.54 | |||
13 | E' | 1501 | 1428 | 417.55 | |||
13 | E' | 1501 | 1428 | 417.55 | |||
14 | E' | 1426 | 1356 | 96.71 | |||
14 | E' | 1426 | 1356 | 96.71 | |||
15 | E' | 1103 | 1049 | 0.06 | |||
15 | E' | 1103 | 1049 | 0.06 | |||
16 | E' | 948 | 901 | 1.21 | |||
16 | E' | 948 | 901 | 1.21 | |||
17 | E' | 529 | 503 | 0.57 | |||
17 | E' | 529 | 503 | 0.57 | |||
18 | E" | 939 | 893 | 0.00 | |||
18 | E" | 939 | 893 | 0.00 | |||
19 | E" | 787 | 749 | 0.00 | |||
19 | E" | 787 | 749 | 0.00 | |||
20 | E" | 301 | 286 | 0.00 | |||
20 | E" | 301 | 286 | 0.00 |
A | B | C |
---|---|---|
0.17029 | 0.17029 | 0.08515 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.433 | 0.000 |
N2 | 1.241 | -0.716 | 0.000 |
N3 | -1.241 | -0.716 | 0.000 |
B4 | 0.000 | -1.476 | 0.000 |
B5 | -1.278 | 0.738 | 0.000 |
B6 | 1.278 | 0.738 | 0.000 |
H7 | 0.000 | 2.452 | 0.000 |
H8 | 2.123 | -1.226 | 0.000 |
H9 | -2.123 | -1.226 | 0.000 |
H10 | 0.000 | -2.675 | 0.000 |
H11 | -2.317 | 1.338 | 0.000 |
H12 | 2.317 | 1.338 | 0.000 |
N1 | N2 | N3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.4814 | 2.4814 | 2.9086 | 1.4548 | 1.4548 | 1.0190 | 3.4022 | 3.4022 | 4.1078 | 2.3187 | 2.3187 | N2 | 2.4814 | 2.4814 | 1.4548 | 2.9086 | 1.4548 | 3.4022 | 1.0190 | 3.4022 | 2.3187 | 4.1078 | 2.3187 | N3 | 2.4814 | 2.4814 | 1.4548 | 1.4548 | 2.9086 | 3.4022 | 3.4022 | 1.0190 | 2.3187 | 2.3187 | 4.1078 | B4 | 2.9086 | 1.4548 | 1.4548 | 2.5565 | 2.5565 | 3.9276 | 2.1379 | 2.1379 | 1.1992 | 3.6447 | 3.6447 | B5 | 1.4548 | 2.9086 | 1.4548 | 2.5565 | 2.5565 | 2.1379 | 3.9276 | 2.1379 | 3.6447 | 1.1992 | 3.6447 | B6 | 1.4548 | 1.4548 | 2.9086 | 2.5565 | 2.5565 | 2.1379 | 2.1379 | 3.9276 | 3.6447 | 3.6447 | 1.1992 | H7 | 1.0190 | 3.4022 | 3.4022 | 3.9276 | 2.1379 | 2.1379 | 4.2463 | 4.2463 | 5.1268 | 2.5707 | 2.5707 | H8 | 3.4022 | 1.0190 | 3.4022 | 2.1379 | 3.9276 | 2.1379 | 4.2463 | 4.2463 | 2.5707 | 5.1268 | 2.5707 | H9 | 3.4022 | 3.4022 | 1.0190 | 2.1379 | 2.1379 | 3.9276 | 4.2463 | 4.2463 | 2.5707 | 2.5707 | 5.1268 | H10 | 4.1078 | 2.3187 | 2.3187 | 1.1992 | 3.6447 | 3.6447 | 5.1268 | 2.5707 | 2.5707 | 4.6335 | 4.6335 | H11 | 2.3187 | 4.1078 | 2.3187 | 3.6447 | 1.1992 | 3.6447 | 2.5707 | 5.1268 | 2.5707 | 4.6335 | 4.6335 | H12 | 2.3187 | 2.3187 | 4.1078 | 3.6447 | 3.6447 | 1.1992 | 2.5707 | 2.5707 | 5.1268 | 4.6335 | 4.6335 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | B5 | N3 | 117.041 | N1 | B5 | H11 | 121.479 | |
N1 | B6 | N2 | 117.041 | N1 | B6 | H12 | 121.479 | |
N2 | B4 | N3 | 117.041 | N2 | B4 | H10 | 121.479 | |
N2 | B6 | H12 | 121.479 | N3 | B4 | H10 | 121.479 | |
N3 | B5 | H11 | 121.479 | B4 | N2 | B6 | 122.959 | |
B4 | N2 | H8 | 118.521 | B4 | N3 | B5 | 122.959 | |
B4 | N3 | H9 | 118.521 | B5 | N1 | B6 | 122.959 | |
B5 | N1 | H7 | 118.521 | B5 | N3 | H9 | 118.521 | |
B6 | N1 | H7 | 118.521 | B6 | N2 | H8 | 118.521 |