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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -261.324382 |
Energy at 298.15K | |
HF Energy | -260.541389 |
Nuclear repulsion energy | 162.968310 |
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 | 3318 | 3133 | 0.41 | |||
2 | A1 | 1517 | 1433 | 13.71 | |||
3 | A1 | 1378 | 1301 | 5.18 | |||
4 | A1 | 1083 | 1023 | 0.66 | |||
5 | A1 | 1037 | 979 | 17.82 | |||
6 | A1 | 914 | 863 | 23.99 | |||
7 | A2 | 867 | 819 | 0.00 | |||
8 | A2 | 646 | 610 | 0.00 | |||
9 | B1 | 861 | 813 | 38.10 | |||
10 | B1 | 639 | 603 | 0.60 | |||
11 | B2 | 3305 | 3121 | 0.00 | |||
12 | B2 | 1637 | 1546 | 0.62 | |||
13 | B2 | 1235 | 1166 | 5.01 | |||
14 | B2 | 976 | 921 | 20.59 | |||
15 | B2 | 944 | 891 | 0.28 |
A | B | C |
---|---|---|
0.34861 | 0.32192 | 0.16737 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.131 |
N2 | 0.000 | 1.136 | 0.354 |
N3 | 0.000 | -1.136 | 0.354 |
C4 | 0.000 | 0.714 | -0.882 |
C5 | 0.000 | -0.714 | -0.882 |
H6 | 0.000 | 1.409 | -1.710 |
H7 | 0.000 | -1.409 | -1.710 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3760 | 1.3760 | 2.1353 | 2.1353 | 3.1714 | 3.1714 | N2 | 1.3760 | 2.2719 | 1.3062 | 2.2246 | 2.0825 | 3.2773 | N3 | 1.3760 | 2.2719 | 2.2246 | 1.3062 | 3.2773 | 2.0825 | C4 | 2.1353 | 1.3062 | 2.2246 | 1.4273 | 1.0819 | 2.2789 | C5 | 2.1353 | 2.2246 | 1.3062 | 1.4273 | 2.2789 | 1.0819 | H6 | 3.1714 | 2.0825 | 3.2773 | 1.0819 | 2.2789 | 2.8187 | H7 | 3.1714 | 3.2773 | 2.0825 | 2.2789 | 1.0819 | 2.8187 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.492 | O1 | N3 | C5 | 105.492 | |
N2 | O1 | N3 | 111.288 | N2 | C4 | C5 | 108.864 | |
N2 | C4 | H6 | 121.115 | N3 | C5 | C4 | 108.864 | |
N3 | C5 | H7 | 121.115 | C4 | C5 | H7 | 130.021 | |
C5 | C4 | H6 | 130.021 |