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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -397.843419 |
Energy at 298.15K | -397.853605 |
HF Energy | -396.712572 |
Nuclear repulsion energy | 326.016936 |
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 | 3806 | 3571 | 57.54 | |||
2 | A | 3764 | 3532 | 81.43 | |||
3 | A | 3626 | 3402 | 3.75 | |||
4 | A | 3532 | 3314 | 1.18 | |||
5 | A | 3189 | 2992 | 18.49 | |||
6 | A | 3122 | 2930 | 9.95 | |||
7 | A | 3065 | 2876 | 43.50 | |||
8 | A | 1903 | 1786 | 251.02 | |||
9 | A | 1738 | 1630 | 40.37 | |||
10 | A | 1570 | 1473 | 2.36 | |||
11 | A | 1488 | 1397 | 41.82 | |||
12 | A | 1464 | 1374 | 43.07 | |||
13 | A | 1449 | 1359 | 43.98 | |||
14 | A | 1427 | 1339 | 5.46 | |||
15 | A | 1373 | 1288 | 9.83 | |||
16 | A | 1288 | 1208 | 23.65 | |||
17 | A | 1242 | 1165 | 79.31 | |||
18 | A | 1221 | 1146 | 161.20 | |||
19 | A | 1185 | 1112 | 16.18 | |||
20 | A | 1143 | 1073 | 92.88 | |||
21 | A | 1075 | 1009 | 44.02 | |||
22 | A | 1034 | 970 | 2.10 | |||
23 | A | 943 | 885 | 200.10 | |||
24 | A | 844 | 791 | 18.92 | |||
25 | A | 766 | 718 | 33.30 | |||
26 | A | 650 | 610 | 115.33 | |||
27 | A | 599 | 562 | 10.71 | |||
28 | A | 561 | 527 | 242.47 | |||
29 | A | 531 | 498 | 11.64 | |||
30 | A | 455 | 427 | 6.87 | |||
31 | A | 313 | 294 | 9.93 | |||
32 | A | 303 | 284 | 23.55 | |||
33 | A | 276 | 259 | 26.03 | |||
34 | A | 228 | 214 | 2.13 | |||
35 | A | 177 | 166 | 3.14 | |||
36 | A | 38 | 36 | 1.02 |
A | B | C |
---|---|---|
0.11950 | 0.07846 | 0.05171 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.775 | -0.543 | 0.004 |
O2 | 2.055 | -0.346 | -0.361 |
O3 | 0.394 | -1.558 | 0.545 |
C4 | -0.088 | 0.673 | -0.311 |
C5 | -1.511 | 0.449 | 0.193 |
O6 | -2.106 | -0.691 | -0.385 |
N7 | 0.444 | 1.919 | 0.226 |
H8 | 2.550 | -1.150 | -0.126 |
H9 | -0.126 | 0.759 | -1.404 |
H10 | -1.498 | 0.394 | 1.293 |
H11 | -2.106 | 1.319 | -0.091 |
H12 | -1.649 | -1.459 | -0.014 |
H13 | 1.349 | 2.130 | -0.183 |
H14 | 0.571 | 1.849 | 1.232 |
C1 | O2 | O3 | C4 | C5 | O6 | N7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3460 | 1.2112 | 1.5240 | 2.4986 | 2.9108 | 2.4942 | 1.8801 | 2.1188 | 2.7755 | 3.4317 | 2.5915 | 2.7405 | 2.6965 | O2 | 1.3460 | 2.2470 | 2.3738 | 3.6953 | 4.1756 | 2.8411 | 0.9727 | 2.6585 | 3.9885 | 4.4904 | 3.8836 | 2.5810 | 3.0917 | O3 | 1.2112 | 2.2470 | 2.4373 | 2.7888 | 2.8045 | 3.4921 | 2.2940 | 3.0714 | 2.8192 | 3.8639 | 2.1201 | 3.8786 | 3.4801 | C4 | 1.5240 | 2.3738 | 2.4373 | 1.5259 | 2.4364 | 1.4579 | 3.2117 | 1.0966 | 2.1537 | 2.1304 | 2.6593 | 2.0509 | 2.0497 | C5 | 2.4986 | 3.6953 | 2.7888 | 1.5259 | 1.4096 | 2.4463 | 4.3753 | 2.1361 | 1.1009 | 1.0919 | 1.9245 | 3.3388 | 2.7159 | O6 | 2.9108 | 4.1756 | 2.8045 | 2.4364 | 1.4096 | 3.6997 | 4.6853 | 2.6567 | 2.0881 | 2.0308 | 0.9684 | 4.4650 | 4.0292 | N7 | 2.4942 | 2.8411 | 3.4921 | 1.4579 | 2.4463 | 3.6997 | 3.7387 | 2.0804 | 2.6901 | 2.6393 | 3.9818 | 1.0154 | 1.0170 | H8 | 1.8801 | 0.9727 | 2.2940 | 3.2117 | 4.3753 | 4.6853 | 3.7387 | 3.5266 | 4.5583 | 5.2700 | 4.2114 | 3.4934 | 3.8408 | H9 | 2.1188 | 2.6585 | 3.0714 | 1.0966 | 2.1361 | 2.6567 | 2.0804 | 3.5266 | 3.0472 | 2.4408 | 3.0284 | 2.3555 | 2.9369 | H10 | 2.7755 | 3.9885 | 2.8192 | 2.1537 | 1.1009 | 2.0881 | 2.6901 | 4.5583 | 3.0472 | 1.7720 | 2.2726 | 3.6468 | 2.5306 | H11 | 3.4317 | 4.4904 | 3.8639 | 2.1304 | 1.0919 | 2.0308 | 2.6393 | 5.2700 | 2.4408 | 1.7720 | 2.8167 | 3.5508 | 3.0337 | H12 | 2.5915 | 3.8836 | 2.1201 | 2.6593 | 1.9245 | 0.9684 | 3.9818 | 4.2114 | 3.0284 | 2.2726 | 2.8167 | 4.6802 | 4.1750 | H13 | 2.7405 | 2.5810 | 3.8786 | 2.0509 | 3.3388 | 4.4650 | 1.0154 | 3.4934 | 2.3555 | 3.6468 | 3.5508 | 4.6802 | 1.6393 | H14 | 2.6965 | 3.0917 | 3.4801 | 2.0497 | 2.7159 | 4.0292 | 1.0170 | 3.8408 | 2.9369 | 2.5306 | 3.0337 | 4.1750 | 1.6393 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H8 | 107.265 | C1 | C4 | C5 | 110.020 | |
C1 | C4 | N7 | 113.516 | C1 | C4 | H9 | 106.771 | |
O2 | C1 | O3 | 122.882 | O2 | C1 | C4 | 111.457 | |
O3 | C1 | C4 | 125.637 | C4 | C5 | O6 | 112.134 | |
C4 | C5 | H10 | 109.074 | C4 | C5 | H11 | 107.789 | |
C4 | N7 | H13 | 110.767 | C4 | N7 | H14 | 110.567 | |
C5 | C4 | N7 | 110.123 | C5 | C4 | H9 | 107.966 | |
C5 | O6 | H12 | 106.577 | O6 | C5 | H10 | 111.971 | |
O6 | C5 | H11 | 107.869 | N7 | C4 | H9 | 108.230 | |
H10 | C5 | H11 | 107.820 | H13 | N7 | H14 | 107.533 |