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 | -358.935778 |
Energy at 298.15K | -358.943802 |
HF Energy | -357.650643 |
Nuclear repulsion energy | 252.699714 |
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' | 3149 | 3009 | 15.56 | |||
2 | A' | 3099 | 2961 | 9.28 | |||
3 | A' | 3071 | 2934 | 10.98 | |||
4 | A' | 1731 | 1654 | 469.99 | |||
5 | A' | 1545 | 1476 | 2.77 | |||
6 | A' | 1519 | 1452 | 4.99 | |||
7 | A' | 1451 | 1386 | 1.43 | |||
8 | A' | 1421 | 1358 | 39.56 | |||
9 | A' | 1359 | 1298 | 239.66 | |||
10 | A' | 1166 | 1114 | 15.59 | |||
11 | A' | 1082 | 1034 | 87.05 | |||
12 | A' | 969 | 926 | 124.47 | |||
13 | A' | 914 | 873 | 94.57 | |||
14 | A' | 742 | 709 | 5.22 | |||
15 | A' | 589 | 563 | 3.05 | |||
16 | A' | 390 | 373 | 1.64 | |||
17 | A' | 235 | 225 | 0.42 | |||
18 | A" | 3164 | 3023 | 28.63 | |||
19 | A" | 3142 | 3002 | 0.07 | |||
20 | A" | 1506 | 1439 | 6.11 | |||
21 | A" | 1311 | 1253 | 0.93 | |||
22 | A" | 1201 | 1147 | 3.83 | |||
23 | A" | 836 | 799 | 0.21 | |||
24 | A" | 809 | 773 | 14.92 | |||
25 | A" | 255 | 243 | 0.49 | |||
26 | A" | 126 | 120 | 0.97 | |||
27 | A" | 104 | 99 | 0.39 |
A | B | C |
---|---|---|
0.33704 | 0.07456 | 0.06248 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.098 | -0.291 | 0.000 |
O2 | 0.000 | 0.559 | 0.000 |
O3 | 2.141 | 0.293 | 0.000 |
O4 | 0.887 | -1.478 | 0.000 |
C5 | -1.266 | -0.134 | 0.000 |
C6 | -2.317 | 0.953 | 0.000 |
H7 | -1.328 | -0.764 | 0.885 |
H8 | -1.328 | -0.764 | -0.885 |
H9 | -3.306 | 0.495 | 0.000 |
H10 | -2.225 | 1.581 | 0.885 |
H11 | -2.225 | 1.581 | -0.885 |
N1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3890 | 1.1957 | 1.2050 | 2.3689 | 3.6344 | 2.6255 | 2.6255 | 4.4733 | 3.9155 | 3.9155 | O2 | 1.3890 | 2.1575 | 2.2215 | 1.4433 | 2.3499 | 2.0735 | 2.0735 | 3.3062 | 2.6034 | 2.6034 | O3 | 1.1957 | 2.1575 | 2.1701 | 3.4334 | 4.5063 | 3.7333 | 3.7333 | 5.4504 | 4.6374 | 4.6374 | O4 | 1.2050 | 2.2215 | 2.1701 | 2.5370 | 4.0211 | 2.4893 | 2.4893 | 4.6332 | 4.4519 | 4.4519 | C5 | 2.3689 | 1.4433 | 3.4334 | 2.5370 | 1.5123 | 1.0880 | 1.0880 | 2.1349 | 2.1553 | 2.1553 | C6 | 3.6344 | 2.3499 | 4.5063 | 4.0211 | 1.5123 | 2.1701 | 2.1701 | 1.0896 | 1.0887 | 1.0887 | H7 | 2.6255 | 2.0735 | 3.7333 | 2.4893 | 1.0880 | 2.1701 | 1.7695 | 2.5059 | 2.5109 | 3.0718 | H8 | 2.6255 | 2.0735 | 3.7333 | 2.4893 | 1.0880 | 2.1701 | 1.7695 | 2.5059 | 3.0718 | 2.5109 | H9 | 4.4733 | 3.3062 | 5.4504 | 4.6332 | 2.1349 | 1.0896 | 2.5059 | 2.5059 | 1.7687 | 1.7687 | H10 | 3.9155 | 2.6034 | 4.6374 | 4.4519 | 2.1553 | 1.0887 | 2.5109 | 3.0718 | 1.7687 | 1.7696 | H11 | 3.9155 | 2.6034 | 4.6374 | 4.4519 | 2.1553 | 1.0887 | 3.0718 | 2.5109 | 1.7687 | 1.7696 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | C5 | 113.506 | O2 | N1 | O3 | 112.967 | |
O2 | N1 | O4 | 117.660 | O2 | C5 | C6 | 105.303 | |
O2 | C5 | H7 | 109.198 | O2 | C5 | H8 | 109.198 | |
O3 | N1 | O4 | 129.374 | C5 | C6 | H9 | 109.192 | |
C5 | C6 | H10 | 110.864 | C5 | C6 | H11 | 110.864 | |
C6 | C5 | H7 | 112.112 | C6 | C5 | H8 | 112.112 | |
H7 | C5 | H8 | 108.815 | H9 | C6 | H10 | 108.571 | |
H9 | C6 | H11 | 108.571 | H10 | C6 | H11 | 108.719 |