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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -169.307033 |
Energy at 298.15K | -169.310750 |
HF Energy | -168.826809 |
Nuclear repulsion energy | 70.338012 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3221 | 3023 | 8.43 | |||
2 | A' | 3105 | 2915 | 1.92 | |||
3 | A' | 1749 | 1642 | 36.49 | |||
4 | A' | 1521 | 1427 | 16.64 | |||
5 | A' | 1444 | 1355 | 16.93 | |||
6 | A' | 1200 | 1126 | 11.71 | |||
7 | A' | 923 | 866 | 9.76 | |||
8 | A' | 599 | 562 | 2.95 | |||
9 | A" | 3196 | 3000 | 5.35 | |||
10 | A" | 1517 | 1424 | 10.38 | |||
11 | A" | 1016 | 954 | 2.07 | |||
12 | A" | 150 | 141 | 1.50 |
A | B | C |
---|---|---|
2.00851 | 0.38573 | 0.34447 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.947 | -0.562 | 0.000 |
N2 | 0.000 | 0.578 | 0.000 |
O3 | 1.157 | 0.219 | 0.000 |
H4 | -0.413 | -1.515 | 0.000 |
H5 | -1.581 | -0.453 | 0.885 |
H6 | -1.581 | -0.453 | -0.885 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4818 | 2.2445 | 1.0922 | 1.0940 | 1.0940 | N2 | 1.4818 | 1.2116 | 2.1327 | 2.0841 | 2.0841 | O3 | 2.2445 | 1.2116 | 2.3390 | 2.9547 | 2.9547 | H4 | 1.0922 | 2.1327 | 2.3390 | 1.8094 | 1.8094 | H5 | 1.0940 | 2.0841 | 2.9547 | 1.8094 | 1.7705 | H6 | 1.0940 | 2.0841 | 2.9547 | 1.8094 | 1.7705 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 112.507 | N2 | C1 | H4 | 110.998 | |
N2 | C1 | H5 | 107.062 | N2 | C1 | H6 | 107.062 | |
H4 | C1 | H5 | 111.719 | H4 | C1 | H6 | 111.719 | |
H5 | C1 | H6 | 108.039 |