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 | -259.531920 |
Energy at 298.15K | |
HF Energy | -259.064657 |
Nuclear repulsion energy | 159.376223 |
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 | 3384 | 3148 | 4.40 | |||
2 | A1 | 1456 | 1354 | 9.77 | |||
3 | A1 | 1360 | 1265 | 7.60 | |||
4 | A1 | 1055 | 981 | 0.33 | |||
5 | A1 | 987 | 919 | 3.22 | |||
6 | A1 | 863 | 803 | 17.24 | |||
7 | A2 | 964 | 897 | 0.00 | |||
8 | A2 | 671 | 624 | 0.00 | |||
9 | B1 | 919 | 855 | 46.95 | |||
10 | B1 | 593 | 552 | 0.58 | |||
11 | B2 | 3367 | 3133 | 0.01 | |||
12 | B2 | 1606 | 1495 | 6.22 | |||
13 | B2 | 1271 | 1183 | 10.20 | |||
14 | B2 | 1008 | 938 | 13.57 | |||
15 | B2 | 891 | 830 | 0.95 |
A | B | C |
---|---|---|
0.33641 | 0.30474 | 0.15989 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.179 |
N2 | 0.000 | 1.180 | 0.334 |
N3 | 0.000 | -1.180 | 0.334 |
C4 | 0.000 | 0.722 | -0.886 |
C5 | 0.000 | -0.722 | -0.886 |
H6 | 0.000 | 1.378 | -1.734 |
H7 | 0.000 | -1.378 | -1.734 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4514 | 1.4514 | 2.1879 | 2.1879 | 3.2229 | 3.2229 | N2 | 1.4514 | 2.3599 | 1.3035 | 2.2595 | 2.0778 | 3.2896 | N3 | 1.4514 | 2.3599 | 2.2595 | 1.3035 | 3.2896 | 2.0778 | C4 | 2.1879 | 1.3035 | 2.2595 | 1.4433 | 1.0724 | 2.2645 | C5 | 2.1879 | 2.2595 | 1.3035 | 1.4433 | 2.2645 | 1.0724 | H6 | 3.2229 | 2.0778 | 3.2896 | 1.0724 | 2.2645 | 2.7562 | H7 | 3.2229 | 3.2896 | 2.0778 | 2.2645 | 1.0724 | 2.7562 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.030 | O1 | N3 | C5 | 105.030 | |
N2 | O1 | N3 | 108.774 | N2 | C4 | C5 | 110.583 | |
N2 | C4 | H6 | 121.671 | N3 | C5 | C4 | 110.583 | |
N3 | C5 | H7 | 121.671 | C4 | C5 | H7 | 127.746 | |
C5 | C4 | H6 | 127.746 |