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 | -240.269522 |
Energy at 298.15K | -240.279179 |
Nuclear repulsion energy | 195.686305 |
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' | 3631 | 3379 | 0.00 | |||
2 | A1' | 2703 | 2516 | 0.00 | |||
3 | A1' | 983 | 915 | 0.00 | |||
4 | A1' | 878 | 817 | 0.00 | |||
5 | A2' | 1410 | 1312 | 0.00 | |||
6 | A2' | 1239 | 1153 | 0.00 | |||
7 | A2' | 1079 | 1004 | 0.00 | |||
8 | A2" | 1018 | 947 | 441.91 | |||
9 | A2" | 762 | 709 | 56.30 | |||
10 | A2" | 469 | 436 | 24.01 | |||
11 | E' | 3631 | 3378 | 41.74 | |||
11 | E' | 3631 | 3378 | 41.74 | |||
12 | E' | 2691 | 2504 | 298.90 | |||
12 | E' | 2691 | 2504 | 298.90 | |||
13 | E' | 1542 | 1434 | 491.93 | |||
13 | E' | 1542 | 1434 | 491.93 | |||
14 | E' | 1460 | 1358 | 117.21 | |||
14 | E' | 1460 | 1358 | 117.21 | |||
15 | E' | 1120 | 1042 | 0.34 | |||
15 | E' | 1120 | 1042 | 0.34 | |||
16 | E' | 965 | 898 | 1.70 | |||
16 | E' | 965 | 898 | 1.70 | |||
17 | E' | 541 | 504 | 0.30 | |||
17 | E' | 541 | 504 | 0.30 | |||
18 | E" | 967 | 900 | 0.00 | |||
18 | E" | 967 | 900 | 0.00 | |||
19 | E" | 800 | 745 | 0.00 | |||
19 | E" | 800 | 745 | 0.00 | |||
20 | E" | 306 | 285 | 0.00 | |||
20 | E" | 306 | 285 | 0.00 |
A | B | C |
---|---|---|
0.17188 | 0.17188 | 0.08594 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.427 | 0.000 |
N2 | 1.236 | -0.714 | 0.000 |
N3 | -1.236 | -0.714 | 0.000 |
B4 | 0.000 | -1.467 | 0.000 |
B5 | -1.271 | 0.734 | 0.000 |
B6 | 1.271 | 0.734 | 0.000 |
H7 | 0.000 | 2.439 | 0.000 |
H8 | 2.113 | -1.220 | 0.000 |
H9 | -2.113 | -1.220 | 0.000 |
H10 | 0.000 | -2.665 | 0.000 |
H11 | -2.308 | 1.332 | 0.000 |
H12 | 2.308 | 1.332 | 0.000 |
N1 | N2 | N3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.4723 | 2.4723 | 2.8947 | 1.4478 | 1.4478 | 1.0120 | 3.3867 | 3.3867 | 4.0921 | 2.3097 | 2.3097 | N2 | 2.4723 | 2.4723 | 1.4478 | 2.8947 | 1.4478 | 3.3867 | 1.0120 | 3.3867 | 2.3097 | 4.0921 | 2.3097 | N3 | 2.4723 | 2.4723 | 1.4478 | 1.4478 | 2.8947 | 3.3867 | 3.3867 | 1.0120 | 2.3097 | 2.3097 | 4.0921 | B4 | 2.8947 | 1.4478 | 1.4478 | 2.5415 | 2.5415 | 3.9067 | 2.1270 | 2.1270 | 1.1974 | 3.6282 | 3.6282 | B5 | 1.4478 | 2.8947 | 1.4478 | 2.5415 | 2.5415 | 2.1270 | 3.9067 | 2.1270 | 3.6282 | 1.1974 | 3.6282 | B6 | 1.4478 | 1.4478 | 2.8947 | 2.5415 | 2.5415 | 2.1270 | 2.1270 | 3.9067 | 3.6282 | 3.6282 | 1.1974 | H7 | 1.0120 | 3.3867 | 3.3867 | 3.9067 | 2.1270 | 2.1270 | 4.2251 | 4.2251 | 5.1041 | 2.5595 | 2.5595 | H8 | 3.3867 | 1.0120 | 3.3867 | 2.1270 | 3.9067 | 2.1270 | 4.2251 | 4.2251 | 2.5595 | 5.1041 | 2.5595 | H9 | 3.3867 | 3.3867 | 1.0120 | 2.1270 | 2.1270 | 3.9067 | 4.2251 | 4.2251 | 2.5595 | 2.5595 | 5.1041 | H10 | 4.0921 | 2.3097 | 2.3097 | 1.1974 | 3.6282 | 3.6282 | 5.1041 | 2.5595 | 2.5595 | 4.6155 | 4.6155 | H11 | 2.3097 | 4.0921 | 2.3097 | 3.6282 | 1.1974 | 3.6282 | 2.5595 | 5.1041 | 2.5595 | 4.6155 | 4.6155 | H12 | 2.3097 | 2.3097 | 4.0921 | 3.6282 | 3.6282 | 1.1974 | 2.5595 | 2.5595 | 5.1041 | 4.6155 | 4.6155 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | B5 | N3 | 117.263 | N1 | B5 | H11 | 121.368 | |
N1 | B6 | N2 | 117.263 | N1 | B6 | H12 | 121.368 | |
N2 | B4 | N3 | 117.263 | N2 | B4 | H10 | 121.368 | |
N2 | B6 | H12 | 121.368 | N3 | B4 | H10 | 121.368 | |
N3 | B5 | H11 | 121.368 | B4 | N2 | B6 | 122.737 | |
B4 | N2 | H8 | 118.632 | B4 | N3 | B5 | 122.737 | |
B4 | N3 | H9 | 118.632 | B5 | N1 | B6 | 122.737 | |
B5 | N1 | H7 | 118.632 | B5 | N3 | H9 | 118.632 | |
B6 | N1 | H7 | 118.632 | B6 | N2 | H8 | 118.632 |