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 | -261.485805 |
Energy at 298.15K | |
HF Energy | -260.568521 |
Nuclear repulsion energy | 163.840338 |
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 | 3332 | 3157 | 0.79 | |||
2 | A1 | 1503 | 1424 | 11.85 | |||
3 | A1 | 1369 | 1297 | 7.07 | |||
4 | A1 | 1073 | 1016 | 2.49 | |||
5 | A1 | 1050 | 995 | 15.46 | |||
6 | A1 | 916 | 868 | 20.54 | |||
7 | A2 | 926 | 877 | 0.00 | |||
8 | A2 | 658 | 623 | 0.00 | |||
9 | B1 | 886 | 840 | 30.48 | |||
10 | B1 | 650 | 616 | 1.46 | |||
11 | B2 | 3317 | 3143 | 0.25 | |||
12 | B2 | 1625 | 1539 | 0.25 | |||
13 | B2 | 1228 | 1164 | 3.98 | |||
14 | B2 | 971 | 920 | 20.06 | |||
15 | B2 | 952 | 902 | 4.12 |
A | B | C |
---|---|---|
0.35181 | 0.32566 | 0.16912 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.123 |
N2 | 0.000 | 1.127 | 0.355 |
N3 | 0.000 | -1.127 | 0.355 |
C4 | 0.000 | 0.713 | -0.879 |
C5 | 0.000 | -0.713 | -0.879 |
H6 | 0.000 | 1.409 | -1.701 |
H7 | 0.000 | -1.409 | -1.701 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3639 | 1.3639 | 2.1254 | 2.1254 | 3.1559 | 3.1559 | N2 | 1.3639 | 2.2538 | 1.3016 | 2.2153 | 2.0748 | 3.2645 | N3 | 1.3639 | 2.2538 | 2.2153 | 1.3016 | 3.2645 | 2.0748 | C4 | 2.1254 | 1.3016 | 2.2153 | 1.4258 | 1.0770 | 2.2757 | C5 | 2.1254 | 2.2153 | 1.3016 | 1.4258 | 2.2757 | 1.0770 | H6 | 3.1559 | 2.0748 | 3.2645 | 1.0770 | 2.2757 | 2.8187 | H7 | 3.1559 | 3.2645 | 2.0748 | 2.2757 | 1.0770 | 2.8187 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.738 | O1 | N3 | C5 | 105.738 | |
N2 | O1 | N3 | 111.431 | N2 | C4 | C5 | 108.547 | |
N2 | C4 | H6 | 121.160 | N3 | C5 | C4 | 108.547 | |
N3 | C5 | H7 | 121.160 | C4 | C5 | H7 | 130.293 | |
C5 | C4 | H6 | 130.293 |