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 | -241.855397 |
Energy at 298.15K | -241.864749 |
HF Energy | -241.150031 |
Nuclear repulsion energy | 197.524594 |
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' | 3648 | 3440 | 0.00 | |||
2 | A1' | 2708 | 2554 | 0.00 | |||
3 | A1' | 956 | 902 | 0.00 | |||
4 | A1' | 868 | 819 | 0.00 | |||
5 | A2' | 1331 | 1256 | 0.00 | |||
6 | A2' | 1262 | 1190 | 0.00 | |||
7 | A2' | 1068 | 1007 | 0.00 | |||
8 | A2" | 937 | 884 | 273.72 | |||
9 | A2" | 749 | 706 | 65.63 | |||
10 | A2" | 391 | 369 | 34.75 | |||
11 | E' | 3651 | 3443 | 58.19 | |||
11 | E' | 3651 | 3443 | 58.19 | |||
12 | E' | 2699 | 2545 | 286.40 | |||
12 | E' | 2699 | 2545 | 286.40 | |||
13 | E' | 1521 | 1434 | 535.04 | |||
13 | E' | 1521 | 1434 | 535.04 | |||
14 | E' | 1420 | 1339 | 4.85 | |||
14 | E' | 1420 | 1339 | 4.85 | |||
15 | E' | 1097 | 1034 | 0.21 | |||
15 | E' | 1097 | 1034 | 0.21 | |||
16 | E' | 961 | 906 | 0.01 | |||
16 | E' | 961 | 906 | 0.01 | |||
17 | E' | 522 | 492 | 0.51 | |||
17 | E' | 522 | 492 | 0.51 | |||
18 | E" | 928 | 875 | 0.00 | |||
18 | E" | 928 | 875 | 0.00 | |||
19 | E" | 724 | 682 | 0.00 | |||
19 | E" | 724 | 682 | 0.00 | |||
20 | E" | 280 | 264 | 0.00 | |||
20 | E" | 280 | 264 | 0.00 |
A | B | C |
---|---|---|
0.17538 | 0.17538 | 0.08769 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.403 | 0.000 |
N2 | 1.215 | -0.701 | 0.000 |
N3 | -1.215 | -0.701 | 0.000 |
B4 | 0.000 | -1.430 | 0.000 |
B5 | -1.239 | 0.715 | 0.000 |
B6 | 1.239 | 0.715 | 0.000 |
H7 | 0.000 | 2.407 | 0.000 |
H8 | 2.085 | -1.204 | 0.000 |
H9 | -2.085 | -1.204 | 0.000 |
H10 | 0.000 | -2.554 | 0.000 |
H11 | -2.211 | 1.277 | 0.000 |
H12 | 2.211 | 1.277 | 0.000 |
N1 | N2 | N3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.4298 | 2.4298 | 2.8330 | 1.4167 | 1.4167 | 1.0043 | 3.3375 | 3.3375 | 3.9564 | 2.2151 | 2.2151 | N2 | 2.4298 | 2.4298 | 1.4167 | 2.8330 | 1.4167 | 3.3375 | 1.0043 | 3.3375 | 2.2151 | 3.9564 | 2.2151 | N3 | 2.4298 | 2.4298 | 1.4167 | 1.4167 | 2.8330 | 3.3375 | 3.3375 | 1.0043 | 2.2151 | 2.2151 | 3.9564 | B4 | 2.8330 | 1.4167 | 1.4167 | 2.4771 | 2.4771 | 3.8372 | 2.0969 | 2.0969 | 1.1234 | 3.4954 | 3.4954 | B5 | 1.4167 | 2.8330 | 1.4167 | 2.4771 | 2.4771 | 2.0969 | 3.8372 | 2.0969 | 3.4954 | 1.1234 | 3.4954 | B6 | 1.4167 | 1.4167 | 2.8330 | 2.4771 | 2.4771 | 2.0969 | 2.0969 | 3.8372 | 3.4954 | 3.4954 | 1.1234 | H7 | 1.0043 | 3.3375 | 3.3375 | 3.8372 | 2.0969 | 2.0969 | 4.1692 | 4.1692 | 4.9607 | 2.4836 | 2.4836 | H8 | 3.3375 | 1.0043 | 3.3375 | 2.0969 | 3.8372 | 2.0969 | 4.1692 | 4.1692 | 2.4836 | 4.9607 | 2.4836 | H9 | 3.3375 | 3.3375 | 1.0043 | 2.0969 | 2.0969 | 3.8372 | 4.1692 | 4.1692 | 2.4836 | 2.4836 | 4.9607 | H10 | 3.9564 | 2.2151 | 2.2151 | 1.1234 | 3.4954 | 3.4954 | 4.9607 | 2.4836 | 2.4836 | 4.4230 | 4.4230 | H11 | 2.2151 | 3.9564 | 2.2151 | 3.4954 | 1.1234 | 3.4954 | 2.4836 | 4.9607 | 2.4836 | 4.4230 | 4.4230 | H12 | 2.2151 | 2.2151 | 3.9564 | 3.4954 | 3.4954 | 1.1234 | 2.4836 | 2.4836 | 4.9607 | 4.4230 | 4.4230 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | B5 | N3 | 118.086 | N1 | B5 | H11 | 120.957 | |
N1 | B6 | N2 | 118.086 | N1 | B6 | H12 | 120.957 | |
N2 | B4 | N3 | 118.086 | N2 | B4 | H10 | 120.957 | |
N2 | B6 | H12 | 120.957 | N3 | B4 | H10 | 120.957 | |
N3 | B5 | H11 | 120.957 | B4 | N2 | B6 | 121.914 | |
B4 | N2 | H8 | 119.043 | B4 | N3 | B5 | 121.914 | |
B4 | N3 | H9 | 119.043 | B5 | N1 | B6 | 121.914 | |
B5 | N1 | H7 | 119.043 | B5 | N3 | H9 | 119.043 | |
B6 | N1 | H7 | 119.043 | B6 | N2 | H8 | 119.043 |