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 | -505.801446 |
Energy at 298.15K | -505.808736 |
HF Energy | -505.801446 |
Nuclear repulsion energy | 445.200959 |
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' | 3538 | 3498 | 0.00 | |||
2 | A1' | 1775 | 1755 | 0.00 | |||
3 | A1' | 962 | 951 | 0.00 | |||
4 | A1' | 644 | 637 | 0.00 | |||
5 | A2' | 1322 | 1307 | 0.00 | |||
6 | A2' | 1164 | 1151 | 0.00 | |||
7 | A2' | 606 | 599 | 0.00 | |||
8 | A2" | 725 | 717 | 60.08 | |||
9 | A2" | 649 | 642 | 227.45 | |||
10 | A2" | 125 | 124 | 3.17 | |||
11 | E' | 3536 | 3496 | 139.94 | |||
11 | E' | 3536 | 3496 | 139.95 | |||
12 | E' | 1752 | 1732 | 914.95 | |||
12 | E' | 1752 | 1732 | 914.99 | |||
13 | E' | 1406 | 1391 | 278.80 | |||
13 | E' | 1406 | 1391 | 278.78 | |||
14 | E' | 1355 | 1340 | 65.75 | |||
14 | E' | 1355 | 1340 | 65.74 | |||
15 | E' | 994 | 983 | 14.66 | |||
15 | E' | 994 | 983 | 14.66 | |||
16 | E' | 500 | 494 | 26.46 | |||
16 | E' | 500 | 494 | 26.46 | |||
17 | E' | 376 | 371 | 21.48 | |||
17 | E' | 376 | 371 | 21.47 | |||
18 | E" | 728 | 720 | 0.00 | |||
18 | E" | 728 | 720 | 0.00 | |||
19 | E" | 583 | 577 | 0.00 | |||
19 | E" | 583 | 577 | 0.00 | |||
20 | E" | 152 | 150 | 0.00 | |||
20 | E" | 152 | 150 | 0.00 |
A | B | C |
---|---|---|
0.06668 | 0.06668 | 0.03334 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.247 | 0.720 | 0.000 |
C2 | -1.247 | 0.720 | 0.000 |
C3 | 0.000 | -1.440 | 0.000 |
N4 | 0.000 | 1.342 | 0.000 |
N5 | -1.162 | -0.671 | 0.000 |
N6 | 1.162 | -0.671 | 0.000 |
O7 | 2.301 | 1.328 | 0.000 |
O8 | -2.301 | 1.328 | 0.000 |
O9 | 0.000 | -2.656 | 0.000 |
H10 | 0.000 | 2.358 | 0.000 |
H11 | -2.042 | -1.179 | 0.000 |
H12 | 2.042 | -1.179 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | O7 | O8 | O9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.4933 | 2.4933 | 1.3932 | 2.7812 | 1.3932 | 1.2169 | 3.5990 | 3.5990 | 2.0586 | 3.7975 | 2.0586 | C2 | 2.4933 | 2.4933 | 1.3932 | 1.3932 | 2.7812 | 3.5990 | 1.2169 | 3.5990 | 2.0586 | 2.0586 | 3.7975 | C3 | 2.4933 | 2.4933 | 2.7812 | 1.3932 | 1.3932 | 3.5990 | 3.5990 | 1.2169 | 3.7975 | 2.0586 | 2.0586 | N4 | 1.3932 | 1.3932 | 2.7812 | 2.3239 | 2.3239 | 2.3006 | 2.3006 | 3.9982 | 1.0163 | 3.2441 | 3.2441 | N5 | 2.7812 | 1.3932 | 1.3932 | 2.3239 | 2.3239 | 3.9982 | 2.3006 | 2.3006 | 3.2441 | 1.0163 | 3.2441 | N6 | 1.3932 | 2.7812 | 1.3932 | 2.3239 | 2.3239 | 2.3006 | 3.9982 | 2.3006 | 3.2441 | 3.2441 | 1.0163 | O7 | 1.2169 | 3.5990 | 3.5990 | 2.3006 | 3.9982 | 2.3006 | 4.6011 | 4.6011 | 2.5205 | 5.0144 | 2.5205 | O8 | 3.5990 | 1.2169 | 3.5990 | 2.3006 | 2.3006 | 3.9982 | 4.6011 | 4.6011 | 2.5205 | 2.5205 | 5.0144 | O9 | 3.5990 | 3.5990 | 1.2169 | 3.9982 | 2.3006 | 2.3006 | 4.6011 | 4.6011 | 5.0144 | 2.5205 | 2.5205 | H10 | 2.0586 | 2.0586 | 3.7975 | 1.0163 | 3.2441 | 3.2441 | 2.5205 | 2.5205 | 5.0144 | 4.0841 | 4.0841 | H11 | 3.7975 | 2.0586 | 2.0586 | 3.2441 | 1.0163 | 3.2441 | 5.0144 | 2.5205 | 2.5205 | 4.0841 | 4.0841 | H12 | 2.0586 | 3.7975 | 2.0586 | 3.2441 | 3.2441 | 1.0163 | 2.5205 | 5.0144 | 2.5205 | 4.0841 | 4.0841 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N4 | C2 | 126.972 | C1 | N4 | H10 | 116.514 | |
C1 | N6 | C3 | 126.972 | C1 | N6 | H12 | 116.514 | |
C2 | N4 | H10 | 116.514 | C2 | N5 | C3 | 126.972 | |
C2 | N5 | H11 | 116.514 | C3 | N5 | H11 | 116.514 | |
C3 | N6 | H12 | 116.514 | N4 | C1 | N6 | 113.028 | |
N4 | C1 | O7 | 123.486 | N4 | C2 | N5 | 113.028 | |
N4 | C2 | O8 | 123.486 | N5 | C2 | O8 | 123.486 | |
N5 | C3 | N6 | 113.028 | N5 | C3 | O9 | 123.486 | |
N6 | C1 | O7 | 123.486 | N6 | C3 | O9 | 123.486 |