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 Os out of place | 1A' |
hartrees | |
---|---|
Energy at 0K | -244.625040 |
Energy at 298.15K | |
HF Energy | -243.756285 |
Nuclear repulsion energy | 125.552194 |
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' | 3203 | 3055 | 1.56 | |||
2 | A' | 3107 | 2963 | 1.89 | |||
3 | A' | 1503 | 1434 | 13.29 | |||
4 | A' | 1477 | 1409 | 65.22 | |||
5 | A' | 1441 | 1374 | 3.44 | |||
6 | A' | 1163 | 1109 | 0.43 | |||
7 | A' | 961 | 916 | 4.24 | |||
8 | A' | 685 | 653 | 24.35 | |||
9 | A' | 628 | 599 | 5.11 | |||
10 | A" | 3232 | 3082 | 0.12 | |||
11 | A" | 1647 | 1571 | 374.52 | |||
12 | A" | 1493 | 1424 | 49.74 | |||
13 | A" | 1131 | 1079 | 18.71 | |||
14 | A" | 489 | 467 | 1.22 | |||
15 | A" | 28i | 27i | 0.01 |
A | B | C |
---|---|---|
0.41496 | 0.35523 | 0.19857 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.001 | -1.317 | 0.000 |
N2 | -0.010 | 0.172 | 0.000 |
H3 | 1.045 | -1.618 | 0.000 |
H4 | -0.493 | -1.654 | 0.904 |
H5 | -0.493 | -1.654 | -0.904 |
O6 | 0.001 | 0.726 | -1.081 |
O7 | 0.001 | 0.726 | 1.081 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4892 | 1.0874 | 1.0839 | 1.0839 | 2.3114 | 2.3114 | N2 | 1.4892 | 2.0787 | 2.0947 | 2.0947 | 1.2147 | 1.2147 | H3 | 1.0874 | 2.0787 | 1.7848 | 1.7848 | 2.7853 | 2.7853 | H4 | 1.0839 | 2.0947 | 1.7848 | 1.8078 | 3.1387 | 2.4378 | H5 | 1.0839 | 2.0947 | 1.7848 | 1.8078 | 2.4378 | 3.1387 | O6 | 2.3114 | 1.2147 | 2.7853 | 3.1387 | 2.4378 | 2.1621 | O7 | 2.3114 | 1.2147 | 2.7853 | 2.4378 | 3.1387 | 2.1621 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 117.121 | C1 | N2 | O7 | 117.121 | |
N2 | C1 | H3 | 106.520 | N2 | C1 | H4 | 107.952 | |
N2 | C1 | H5 | 107.952 | H3 | C1 | H4 | 110.567 | |
H3 | C1 | H5 | 110.567 | H4 | C1 | H5 | 113.001 | |
O6 | N2 | O7 | 125.738 |