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 | -501.511732 |
Energy at 298.15K | -501.519371 |
HF Energy | -500.559202 |
Nuclear repulsion energy | 440.726492 |
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' | 3575 | 3465 | 0.00 | |||
2 | A1' | 1788 | 1733 | 0.00 | |||
3 | A1' | 991 | 961 | 0.00 | |||
4 | A1' | 648 | 628 | 0.00 | |||
5 | A2' | 1439 | 1395 | 0.00 | |||
6 | A2' | 1181 | 1144 | 0.00 | |||
7 | A2' | 630 | 610 | 0.00 | |||
8 | A2" | 845 | 819 | 458.52 | |||
9 | A2" | 703 | 682 | 178.16 | |||
10 | A2" | 163 | 158 | 1.83 | |||
11 | E' | 3572 | 3462 | 118.49 | |||
11 | E' | 3572 | 3462 | 118.49 | |||
12 | E' | 1781 | 1726 | 695.13 | |||
12 | E' | 1781 | 1726 | 695.13 | |||
13 | E' | 1436 | 1392 | 0.01 | |||
13 | E' | 1436 | 1392 | 0.01 | |||
14 | E' | 1403 | 1360 | 415.33 | |||
14 | E' | 1403 | 1360 | 415.34 | |||
15 | E' | 1014 | 983 | 14.93 | |||
15 | E' | 1014 | 983 | 14.93 | |||
16 | E' | 513 | 497 | 25.10 | |||
16 | E' | 513 | 497 | 25.10 | |||
17 | E' | 389 | 377 | 24.07 | |||
17 | E' | 389 | 377 | 24.08 | |||
18 | E" | 780 | 756 | 0.00 | |||
18 | E" | 780 | 756 | 0.00 | |||
19 | E" | 672 | 652 | 0.00 | |||
19 | E" | 672 | 652 | 0.00 | |||
20 | E" | 159 | 154 | 0.00 | |||
20 | E" | 159 | 154 | 0.00 |
A | B | C |
---|---|---|
0.06527 | 0.06527 | 0.03263 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.259 | 0.727 | 0.000 |
C2 | -1.259 | 0.727 | 0.000 |
C3 | 0.000 | -1.454 | 0.000 |
N4 | 0.000 | 1.350 | 0.000 |
N5 | -1.169 | -0.675 | 0.000 |
N6 | 1.169 | -0.675 | 0.000 |
O7 | 2.329 | 1.344 | 0.000 |
O8 | -2.329 | 1.344 | 0.000 |
O9 | 0.000 | -2.689 | 0.000 |
H10 | 0.000 | 2.367 | 0.000 |
H11 | -2.050 | -1.183 | 0.000 |
H12 | 2.050 | -1.183 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | O7 | O8 | O9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.5178 | 2.5178 | 1.4049 | 2.8040 | 1.4049 | 1.2353 | 3.6404 | 3.6404 | 2.0675 | 3.8205 | 2.0675 | C2 | 2.5178 | 2.5178 | 1.4049 | 1.4049 | 2.8040 | 3.6404 | 1.2353 | 3.6404 | 2.0675 | 2.0675 | 3.8205 | C3 | 2.5178 | 2.5178 | 2.8040 | 1.4049 | 1.4049 | 3.6404 | 3.6404 | 1.2353 | 3.8205 | 2.0675 | 2.0675 | N4 | 1.4049 | 1.4049 | 2.8040 | 2.3390 | 2.3390 | 2.3287 | 2.3287 | 4.0394 | 1.0165 | 3.2591 | 3.2591 | N5 | 2.8040 | 1.4049 | 1.4049 | 2.3390 | 2.3390 | 4.0394 | 2.3287 | 2.3287 | 3.2591 | 1.0165 | 3.2591 | N6 | 1.4049 | 2.8040 | 1.4049 | 2.3390 | 2.3390 | 2.3287 | 4.0394 | 2.3287 | 3.2591 | 3.2591 | 1.0165 | O7 | 1.2353 | 3.6404 | 3.6404 | 2.3287 | 4.0394 | 2.3287 | 4.6575 | 4.6575 | 2.5433 | 5.0559 | 2.5433 | O8 | 3.6404 | 1.2353 | 3.6404 | 2.3287 | 2.3287 | 4.0394 | 4.6575 | 4.6575 | 2.5433 | 2.5433 | 5.0559 | O9 | 3.6404 | 3.6404 | 1.2353 | 4.0394 | 2.3287 | 2.3287 | 4.6575 | 4.6575 | 5.0559 | 2.5433 | 2.5433 | H10 | 2.0675 | 2.0675 | 3.8205 | 1.0165 | 3.2591 | 3.2591 | 2.5433 | 2.5433 | 5.0559 | 4.0995 | 4.0995 | H11 | 3.8205 | 2.0675 | 2.0675 | 3.2591 | 1.0165 | 3.2591 | 5.0559 | 2.5433 | 2.5433 | 4.0995 | 4.0995 | H12 | 2.0675 | 3.8205 | 2.0675 | 3.2591 | 3.2591 | 1.0165 | 2.5433 | 5.0559 | 2.5433 | 4.0995 | 4.0995 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N4 | C2 | 127.299 | C1 | N4 | H10 | 116.351 | |
C1 | N6 | C3 | 127.299 | C1 | N6 | H12 | 116.351 | |
C2 | N4 | H10 | 116.351 | C2 | N5 | C3 | 127.299 | |
C2 | N5 | H11 | 116.351 | C3 | N5 | H11 | 116.351 | |
C3 | N6 | H12 | 116.351 | N4 | C1 | N6 | 112.701 | |
N4 | C1 | O7 | 123.649 | N4 | C2 | N5 | 112.701 | |
N4 | C2 | O8 | 123.649 | N5 | C2 | O8 | 123.649 | |
N5 | C3 | N6 | 112.701 | N5 | C3 | O9 | 123.649 | |
N6 | C1 | O7 | 123.649 | N6 | C3 | O9 | 123.649 |