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 | -242.105185 |
Energy at 298.15K | -242.114533 |
Nuclear repulsion energy | 197.833052 |
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' | 3680 | 3490 | 0.00 | |||
2 | A1' | 2664 | 2527 | 0.00 | |||
3 | A1' | 952 | 903 | 0.00 | |||
4 | A1' | 865 | 821 | 0.00 | |||
5 | A2' | 1319 | 1251 | 0.00 | |||
6 | A2' | 1242 | 1178 | 0.00 | |||
7 | A2' | 1051 | 997 | 0.00 | |||
8 | A2" | 933 | 885 | 199.36 | |||
9 | A2" | 738 | 700 | 62.04 | |||
10 | A2" | 379 | 360 | 34.15 | |||
11 | E' | 3683 | 3493 | 60.61 | |||
11 | E' | 3683 | 3493 | 60.61 | |||
12 | E' | 2654 | 2518 | 298.00 | |||
12 | E' | 2654 | 2518 | 298.00 | |||
13 | E' | 1503 | 1426 | 531.63 | |||
13 | E' | 1503 | 1426 | 531.63 | |||
14 | E' | 1407 | 1334 | 6.19 | |||
14 | E' | 1407 | 1334 | 6.19 | |||
15 | E' | 1083 | 1027 | 0.00 | |||
15 | E' | 1083 | 1027 | 0.00 | |||
16 | E' | 953 | 904 | 0.17 | |||
16 | E' | 953 | 904 | 0.17 | |||
17 | E' | 523 | 496 | 0.42 | |||
17 | E' | 523 | 496 | 0.42 | |||
18 | E" | 929 | 881 | 0.00 | |||
18 | E" | 929 | 881 | 0.00 | |||
19 | E" | 705 | 669 | 0.00 | |||
19 | E" | 705 | 669 | 0.00 | |||
20 | E" | 275 | 261 | 0.00 | |||
20 | E" | 275 | 261 | 0.00 |
A | B | C |
---|---|---|
0.17588 | 0.17588 | 0.08794 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.409 | 0.000 |
N2 | 1.220 | -0.704 | 0.000 |
N3 | -1.220 | -0.704 | 0.000 |
B4 | 0.000 | -1.451 | 0.000 |
B5 | -1.257 | 0.725 | 0.000 |
B6 | 1.257 | 0.725 | 0.000 |
H7 | 0.000 | 2.417 | 0.000 |
H8 | 2.093 | -1.209 | 0.000 |
H9 | -2.093 | -1.209 | 0.000 |
H10 | 0.000 | -2.645 | 0.000 |
H11 | -2.290 | 1.322 | 0.000 |
H12 | 2.290 | 1.322 | 0.000 |
N1 | N2 | N3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.4398 | 2.4398 | 2.8596 | 1.4303 | 1.4303 | 1.0085 | 3.3514 | 3.3514 | 4.0532 | 2.2919 | 2.2919 | N2 | 2.4398 | 2.4398 | 1.4303 | 2.8596 | 1.4303 | 3.3514 | 1.0085 | 3.3514 | 2.2919 | 4.0532 | 2.2919 | N3 | 2.4398 | 2.4398 | 1.4303 | 1.4303 | 2.8596 | 3.3514 | 3.3514 | 1.0085 | 2.2919 | 2.2919 | 4.0532 | B4 | 2.8596 | 1.4303 | 1.4303 | 2.5132 | 2.5132 | 3.8681 | 2.1073 | 2.1073 | 1.1936 | 3.5967 | 3.5967 | B5 | 1.4303 | 2.8596 | 1.4303 | 2.5132 | 2.5132 | 2.1073 | 3.8681 | 2.1073 | 3.5967 | 1.1936 | 3.5967 | B6 | 1.4303 | 1.4303 | 2.8596 | 2.5132 | 2.5132 | 2.1073 | 2.1073 | 3.8681 | 3.5967 | 3.5967 | 1.1936 | H7 | 1.0085 | 3.3514 | 3.3514 | 3.8681 | 2.1073 | 2.1073 | 4.1866 | 4.1866 | 5.0617 | 2.5385 | 2.5385 | H8 | 3.3514 | 1.0085 | 3.3514 | 2.1073 | 3.8681 | 2.1073 | 4.1866 | 4.1866 | 2.5385 | 5.0617 | 2.5385 | H9 | 3.3514 | 3.3514 | 1.0085 | 2.1073 | 2.1073 | 3.8681 | 4.1866 | 4.1866 | 2.5385 | 2.5385 | 5.0617 | H10 | 4.0532 | 2.2919 | 2.2919 | 1.1936 | 3.5967 | 3.5967 | 5.0617 | 2.5385 | 2.5385 | 4.5805 | 4.5805 | H11 | 2.2919 | 4.0532 | 2.2919 | 3.5967 | 1.1936 | 3.5967 | 2.5385 | 5.0617 | 2.5385 | 4.5805 | 4.5805 | H12 | 2.2919 | 2.2919 | 4.0532 | 3.5967 | 3.5967 | 1.1936 | 2.5385 | 2.5385 | 5.0617 | 4.5805 | 4.5805 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | B5 | N3 | 117.061 | N1 | B5 | H11 | 121.469 | |
N1 | B6 | N2 | 117.061 | N1 | B6 | H12 | 121.469 | |
N2 | B4 | N3 | 117.061 | N2 | B4 | H10 | 121.469 | |
N2 | B6 | H12 | 121.469 | N3 | B4 | H10 | 121.469 | |
N3 | B5 | H11 | 121.469 | B4 | N2 | B6 | 122.939 | |
B4 | N2 | H8 | 118.531 | B4 | N3 | B5 | 122.939 | |
B4 | N3 | H9 | 118.531 | B5 | N1 | B6 | 122.939 | |
B5 | N1 | H7 | 118.531 | B5 | N3 | H9 | 118.531 | |
B6 | N1 | H7 | 118.531 | B6 | N2 | H8 | 118.531 |