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 | -244.531907 |
Energy at 298.15K | |
HF Energy | -243.727064 |
Nuclear repulsion energy | 125.983230 |
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' | 3237 | 3237 | 2.05 | |||
2 | A' | 3138 | 3138 | 1.07 | |||
3 | A' | 1543 | 1543 | 83.67 | |||
4 | A' | 1507 | 1507 | 14.53 | |||
5 | A' | 1457 | 1457 | 3.38 | |||
6 | A' | 1171 | 1171 | 0.70 | |||
7 | A' | 1000 | 1000 | 9.63 | |||
8 | A' | 709 | 709 | 30.31 | |||
9 | A' | 634 | 634 | 6.52 | |||
10 | A" | 3265 | 3265 | 0.43 | |||
11 | A" | 1824 | 1824 | 354.52 | |||
12 | A" | 1496 | 1496 | 24.37 | |||
13 | A" | 1147 | 1147 | 13.67 | |||
14 | A" | 504 | 504 | 0.80 | |||
15 | A" | 33 | 33 | 0.00 |
A | B | C |
---|---|---|
0.41874 | 0.35679 | 0.19998 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.002 | -1.313 | 0.000 |
N2 | -0.013 | 0.174 | 0.000 |
H3 | 1.048 | -1.619 | 0.000 |
H4 | -0.495 | -1.653 | 0.905 |
H5 | -0.495 | -1.653 | -0.905 |
O6 | 0.002 | 0.724 | -1.076 |
O7 | 0.002 | 0.724 | 1.076 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4877 | 1.0898 | 1.0864 | 1.0864 | 2.3037 | 2.3037 | N2 | 1.4877 | 2.0835 | 2.0948 | 2.0948 | 1.2079 | 1.2079 | H3 | 1.0898 | 2.0835 | 1.7890 | 1.7890 | 2.7819 | 2.7819 | H4 | 1.0864 | 2.0948 | 1.7890 | 1.8093 | 3.1330 | 2.4339 | H5 | 1.0864 | 2.0948 | 1.7890 | 1.8093 | 2.4339 | 3.1330 | O6 | 2.3037 | 1.2079 | 2.7819 | 3.1330 | 2.4339 | 2.1511 | O7 | 2.3037 | 1.2079 | 2.7819 | 2.4339 | 3.1330 | 2.1511 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 117.055 | C1 | N2 | O7 | 117.055 | |
N2 | C1 | H3 | 106.846 | N2 | C1 | H4 | 107.917 | |
N2 | C1 | H5 | 107.917 | H3 | C1 | H4 | 110.583 | |
H3 | C1 | H5 | 110.583 | H4 | C1 | H5 | 112.746 | |
O6 | N2 | O7 | 125.850 |