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 | -338.665893 |
Energy at 298.15K | -338.675168 |
HF Energy | -337.691934 |
Nuclear repulsion energy | 259.845705 |
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 | 3262 | 3076 | 2.71 | |||
2 | A | 3259 | 3073 | 0.88 | |||
3 | A | 3211 | 3028 | 24.75 | |||
4 | A | 3206 | 3023 | 0.03 | |||
5 | A | 3103 | 2926 | 35.39 | |||
6 | A | 3099 | 2923 | 15.05 | |||
7 | A | 1786 | 1684 | 168.37 | |||
8 | A | 1575 | 1485 | 51.35 | |||
9 | A | 1555 | 1466 | 0.09 | |||
10 | A | 1553 | 1465 | 12.56 | |||
11 | A | 1539 | 1451 | 12.27 | |||
12 | A | 1528 | 1441 | 31.73 | |||
13 | A | 1485 | 1401 | 3.32 | |||
14 | A | 1389 | 1310 | 268.51 | |||
15 | A | 1345 | 1268 | 8.86 | |||
16 | A | 1300 | 1226 | 2.35 | |||
17 | A | 1188 | 1121 | 65.54 | |||
18 | A | 1158 | 1092 | 3.29 | |||
19 | A | 1082 | 1020 | 12.18 | |||
20 | A | 1028 | 969 | 62.56 | |||
21 | A | 864 | 815 | 19.24 | |||
22 | A | 777 | 733 | 18.32 | |||
23 | A | 635 | 598 | 1.44 | |||
24 | A | 618 | 583 | 5.71 | |||
25 | A | 434 | 410 | 3.76 | |||
26 | A | 369 | 348 | 1.61 | |||
27 | A | 249 | 235 | 14.94 | |||
28 | A | 176 | 166 | 0.50 | |||
29 | A | 170 | 160 | 3.85 | |||
30 | A | 117 | 111 | 0.05 |
A | B | C |
---|---|---|
0.17399 | 0.13310 | 0.07859 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.352 | -1.107 | 0.030 |
O2 | -1.352 | 1.107 | 0.030 |
H3 | 1.188 | -1.504 | 1.123 |
H4 | 2.271 | -1.149 | -0.254 |
H5 | 0.764 | -2.058 | -0.515 |
C6 | 1.231 | -1.258 | 0.055 |
H7 | 1.188 | 1.504 | 1.123 |
H8 | 0.764 | 2.058 | -0.515 |
H9 | 2.271 | 1.148 | -0.254 |
C10 | 1.232 | 1.258 | 0.055 |
N11 | -0.795 | 0.000 | -0.018 |
N12 | 0.567 | 0.000 | -0.247 |
O1 | O2 | H3 | H4 | H5 | C6 | H7 | H8 | H9 | C10 | N11 | N12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.2141 | 2.7931 | 3.6344 | 2.3825 | 2.5878 | 3.8030 | 3.8459 | 4.2772 | 3.5027 | 1.2400 | 2.2328 | O2 | 2.2141 | 3.8030 | 4.2773 | 3.8458 | 3.5027 | 2.7932 | 2.3828 | 3.6345 | 2.5880 | 1.2400 | 2.2329 | H3 | 2.7931 | 3.8030 | 1.7880 | 1.7802 | 1.0970 | 3.0085 | 3.9437 | 3.1792 | 2.9621 | 2.7381 | 2.1269 | H4 | 3.6344 | 4.2773 | 1.7880 | 1.7799 | 1.0902 | 3.1792 | 3.5528 | 2.2968 | 2.6397 | 3.2830 | 2.0547 | H5 | 2.3825 | 3.8458 | 1.7802 | 1.7799 | 1.0878 | 3.9437 | 4.1161 | 3.5528 | 3.3972 | 2.6292 | 2.0847 | C6 | 2.5878 | 3.5027 | 1.0970 | 1.0902 | 1.0878 | 2.9621 | 3.3972 | 2.6397 | 2.5164 | 2.3867 | 1.4543 | H7 | 3.8030 | 2.7932 | 3.0085 | 3.1792 | 3.9437 | 2.9621 | 1.7802 | 1.7880 | 1.0970 | 2.7381 | 2.1269 | H8 | 3.8459 | 2.3828 | 3.9437 | 3.5528 | 4.1161 | 3.3972 | 1.7802 | 1.7799 | 1.0878 | 2.6293 | 2.0847 | H9 | 4.2772 | 3.6345 | 3.1792 | 2.2968 | 3.5528 | 2.6397 | 1.7880 | 1.7799 | 1.0902 | 3.2831 | 2.0547 | C10 | 3.5027 | 2.5880 | 2.9621 | 2.6397 | 3.3972 | 2.5164 | 1.0970 | 1.0878 | 1.0902 | 2.3867 | 1.4543 | N11 | 1.2400 | 1.2400 | 2.7381 | 3.2830 | 2.6292 | 2.3867 | 2.7381 | 2.6293 | 3.2831 | 2.3867 | 1.3818 | N12 | 2.2328 | 2.2329 | 2.1269 | 2.0547 | 2.0847 | 1.4543 | 2.1269 | 2.0847 | 2.0547 | 1.4543 | 1.3818 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N11 | O2 | 126.450 | O1 | N11 | N12 | 116.679 | |
O2 | N11 | N12 | 116.685 | H3 | C6 | H4 | 109.670 | |
H3 | C6 | H5 | 109.142 | H3 | C6 | N12 | 112.192 | |
H4 | C6 | H5 | 109.617 | H4 | C6 | N12 | 106.836 | |
H5 | C6 | N12 | 109.341 | C6 | N12 | C10 | 119.801 | |
C6 | N12 | N11 | 114.583 | H7 | C10 | H8 | 109.142 | |
H7 | C10 | H9 | 109.669 | H7 | C10 | N12 | 112.192 | |
H8 | C10 | H9 | 109.617 | H8 | C10 | N12 | 109.341 | |
H9 | C10 | N12 | 106.836 | C10 | N12 | N11 | 114.587 |