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 | -261.474602 |
Energy at 298.15K | |
HF Energy | -260.600224 |
Nuclear repulsion energy | 162.735579 |
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 | 3287 | 3171 | ||||
2 | A1 | 1450 | 1399 | ||||
3 | A1 | 1334 | 1287 | ||||
4 | A1 | 1056 | 1019 | ||||
5 | A1 | 1025 | 988 | ||||
6 | A1 | 893 | 862 | ||||
7 | A2 | 852 | 821 | ||||
8 | A2 | 630 | 608 | ||||
9 | B1 | 841 | 811 | ||||
10 | B1 | 633 | 611 | ||||
11 | B2 | 3272 | 3157 | ||||
12 | B2 | 1563 | 1508 | ||||
13 | B2 | 1194 | 1151 | ||||
14 | B2 | 957 | 923 | ||||
15 | B2 | 885 | 854 |
A | B | C |
---|---|---|
0.34731 | 0.32119 | 0.16687 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.129 |
N2 | 0.000 | 1.137 | 0.359 |
N3 | 0.000 | -1.137 | 0.359 |
C4 | 0.000 | 0.715 | -0.886 |
C5 | 0.000 | -0.715 | -0.886 |
H6 | 0.000 | 1.416 | -1.710 |
H7 | 0.000 | -1.416 | -1.710 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3728 | 1.3728 | 2.1376 | 2.1376 | 3.1720 | 3.1720 | N2 | 1.3728 | 2.2730 | 1.3138 | 2.2309 | 2.0872 | 3.2851 | N3 | 1.3728 | 2.2730 | 2.2309 | 1.3138 | 3.2851 | 2.0872 | C4 | 2.1376 | 1.3138 | 2.2309 | 1.4301 | 1.0817 | 2.2845 | C5 | 2.1376 | 2.2309 | 1.3138 | 1.4301 | 2.2845 | 1.0817 | H6 | 3.1720 | 2.0872 | 3.2851 | 1.0817 | 2.2845 | 2.8313 | H7 | 3.1720 | 3.2851 | 2.0872 | 2.2845 | 1.0817 | 2.8313 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.409 | O1 | N3 | C5 | 105.409 | |
N2 | O1 | N3 | 111.758 | N2 | C4 | C5 | 108.712 | |
N2 | C4 | H6 | 120.920 | N3 | C5 | C4 | 108.712 | |
N3 | C5 | H7 | 120.920 | C4 | C5 | H7 | 130.368 | |
C5 | C4 | H6 | 130.368 |