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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -281.717164 |
Energy at 298.15K | -281.724148 |
Nuclear repulsion energy | 177.825926 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3671 | 3416 | 26.54 | |||
2 | A' | 3540 | 3294 | 0.30 | |||
3 | A' | 3160 | 2940 | 8.59 | |||
4 | A' | 1874 | 1744 | 189.08 | |||
5 | A' | 1808 | 1682 | 21.20 | |||
6 | A' | 1574 | 1465 | 18.91 | |||
7 | A' | 1459 | 1358 | 31.65 | |||
8 | A' | 1395 | 1298 | 2.00 | |||
9 | A' | 1175 | 1093 | 164.31 | |||
10 | A' | 1142 | 1063 | 124.37 | |||
11 | A' | 900 | 837 | 94.24 | |||
12 | A' | 812 | 756 | 218.37 | |||
13 | A' | 658 | 612 | 7.95 | |||
14 | A' | 474 | 441 | 37.82 | |||
15 | A' | 251 | 234 | 11.49 | |||
16 | A" | 3627 | 3375 | 1.05 | |||
17 | A" | 3198 | 2976 | 5.76 | |||
18 | A" | 1444 | 1344 | 0.34 | |||
19 | A" | 1258 | 1170 | 1.01 | |||
20 | A" | 963 | 896 | 4.63 | |||
21 | A" | 661 | 615 | 141.47 | |||
22 | A" | 530 | 493 | 56.30 | |||
23 | A" | 236 | 220 | 58.86 | |||
24 | A" | 82 | 77 | 9.26 |
A | B | C |
---|---|---|
0.33665 | 0.12873 | 0.09624 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.544 | 0.000 |
O2 | 1.182 | 0.836 | 0.000 |
O3 | -1.005 | 1.482 | 0.000 |
C4 | -0.583 | -0.859 | 0.000 |
N5 | 0.441 | -1.913 | 0.000 |
H6 | -0.619 | 2.386 | 0.000 |
H7 | -1.223 | -0.962 | 0.877 |
H8 | -1.223 | -0.962 | -0.877 |
H9 | 1.028 | -1.858 | 0.827 |
H10 | 1.028 | -1.858 | -0.827 |
C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2175 | 1.3745 | 1.5193 | 2.4959 | 1.9435 | 2.1292 | 2.1292 | 2.7406 | 2.7406 | O2 | 1.2175 | 2.2803 | 2.4468 | 2.8465 | 2.3763 | 3.1283 | 3.1283 | 2.8223 | 2.8223 | O3 | 1.3745 | 2.2803 | 2.3787 | 3.6895 | 0.9838 | 2.6057 | 2.6057 | 3.9963 | 3.9963 | C4 | 1.5193 | 2.4468 | 2.3787 | 1.4690 | 3.2458 | 1.0907 | 1.0907 | 2.0678 | 2.0678 | N5 | 2.4959 | 2.8465 | 3.6895 | 1.4690 | 4.4278 | 2.1075 | 2.1075 | 1.0158 | 1.0158 | H6 | 1.9435 | 2.3763 | 0.9838 | 3.2458 | 4.4278 | 3.5140 | 3.5140 | 4.6272 | 4.6272 | H7 | 2.1292 | 3.1283 | 2.6057 | 1.0907 | 2.1075 | 3.5140 | 1.7536 | 2.4229 | 2.9619 | H8 | 2.1292 | 3.1283 | 2.6057 | 1.0907 | 2.1075 | 3.5140 | 1.7536 | 2.9619 | 2.4229 | H9 | 2.7406 | 2.8223 | 3.9963 | 2.0678 | 1.0158 | 4.6272 | 2.4229 | 2.9619 | 1.6550 | H10 | 2.7406 | 2.8223 | 3.9963 | 2.0678 | 1.0158 | 4.6272 | 2.9619 | 2.4229 | 1.6550 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 109.896 | C1 | C4 | N5 | 113.268 | |
C1 | C4 | H7 | 108.208 | C1 | C4 | H8 | 108.208 | |
O2 | C1 | O3 | 123.113 | O2 | C1 | C4 | 126.418 | |
O3 | C1 | C4 | 110.469 | C4 | N5 | H9 | 111.342 | |
C4 | N5 | H10 | 111.342 | N5 | C4 | H7 | 109.963 | |
N5 | C4 | H8 | 109.963 | H7 | C4 | H8 | 107.017 | |
H9 | N5 | H10 | 109.104 |