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 | -261.543701 |
Energy at 298.15K | |
HF Energy | -260.625183 |
Nuclear repulsion energy | 163.821296 |
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 | 3328 | 3153 | 0.55 | |||
2 | A1 | 1499 | 1420 | 15.82 | |||
3 | A1 | 1374 | 1302 | 4.54 | |||
4 | A1 | 1075 | 1018 | 1.15 | |||
5 | A1 | 1046 | 991 | 20.32 | |||
6 | A1 | 910 | 862 | 28.41 | |||
7 | A2 | 789 | 748 | 0.00 | |||
8 | A2 | 600 | 569 | 0.00 | |||
9 | B1 | 849 | 804 | 39.76 | |||
10 | B1 | 625 | 593 | 0.76 | |||
11 | B2 | 3314 | 3140 | 0.09 | |||
12 | B2 | 1625 | 1540 | 0.12 | |||
13 | B2 | 1239 | 1174 | 4.17 | |||
14 | B2 | 971 | 920 | 17.62 | |||
15 | B2 | 938 | 889 | 0.03 |
A | B | C |
---|---|---|
0.35235 | 0.32507 | 0.16908 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.125 |
N2 | 0.000 | 1.129 | 0.352 |
N3 | 0.000 | -1.129 | 0.352 |
C4 | 0.000 | 0.712 | -0.877 |
C5 | 0.000 | -0.712 | -0.877 |
H6 | 0.000 | 1.405 | -1.700 |
H7 | 0.000 | -1.405 | -1.700 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3680 | 1.3680 | 2.1249 | 2.1249 | 3.1544 | 3.1544 | N2 | 1.3680 | 2.2584 | 1.2985 | 2.2142 | 2.0706 | 3.2606 | N3 | 1.3680 | 2.2584 | 2.2142 | 1.2985 | 3.2606 | 2.0706 | C4 | 2.1249 | 1.2985 | 2.2142 | 1.4243 | 1.0751 | 2.2709 | C5 | 2.1249 | 2.2142 | 1.2985 | 1.4243 | 2.2709 | 1.0751 | H6 | 3.1544 | 2.0706 | 3.2606 | 1.0751 | 2.2709 | 2.8091 | H7 | 3.1544 | 3.2606 | 2.0706 | 2.2709 | 1.0751 | 2.8091 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.635 | O1 | N3 | C5 | 105.635 | |
N2 | O1 | N3 | 111.263 | N2 | C4 | C5 | 108.734 | |
N2 | C4 | H6 | 121.172 | N3 | C5 | C4 | 108.734 | |
N3 | C5 | H7 | 121.172 | C4 | C5 | H7 | 130.094 | |
C5 | C4 | H6 | 130.094 |