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 | -244.785005 |
Energy at 298.15K | |
HF Energy | -244.552471 |
Nuclear repulsion energy | 124.254367 |
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' | 3232 | 3065 | 1.87 | |||
2 | A' | 3133 | 2971 | 1.19 | |||
3 | A' | 1523 | 1444 | 10.45 | |||
4 | A' | 1450 | 1375 | 0.58 | |||
5 | A' | 1417 | 1344 | 80.95 | |||
6 | A' | 1161 | 1101 | 0.82 | |||
7 | A' | 929 | 881 | 7.57 | |||
8 | A' | 665 | 631 | 24.58 | |||
9 | A' | 602 | 571 | 5.43 | |||
10 | A" | 3261 | 3093 | 0.55 | |||
11 | A" | 1667 | 1581 | 180.53 | |||
12 | A" | 1512 | 1434 | 35.64 | |||
13 | A" | 1134 | 1075 | 8.14 | |||
14 | A" | 481 | 456 | 0.53 | |||
15 | A" | 34 | 32 | 0.05 |
A | B | C |
---|---|---|
0.40273 | 0.35159 | 0.19466 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.002 | -1.323 | 0.000 |
N2 | -0.013 | 0.170 | 0.000 |
H3 | 1.047 | -1.630 | 0.000 |
H4 | -0.495 | -1.662 | 0.905 |
H5 | -0.495 | -1.662 | -0.905 |
O6 | 0.002 | 0.731 | -1.099 |
O7 | 0.002 | 0.731 | 1.099 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4929 | 1.0901 | 1.0866 | 1.0866 | 2.3290 | 2.3290 | N2 | 1.4929 | 2.0892 | 2.0995 | 2.0995 | 1.2335 | 1.2335 | H3 | 1.0901 | 2.0892 | 1.7888 | 1.7888 | 2.8062 | 2.8062 | H4 | 1.0866 | 2.0995 | 1.7888 | 1.8094 | 3.1601 | 2.4518 | H5 | 1.0866 | 2.0995 | 1.7888 | 1.8094 | 2.4518 | 3.1601 | O6 | 2.3290 | 1.2335 | 2.8062 | 3.1601 | 2.4518 | 2.1971 | O7 | 2.3290 | 1.2335 | 2.8062 | 2.4518 | 3.1601 | 2.1971 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 117.036 | C1 | N2 | O7 | 117.036 | |
N2 | C1 | H3 | 106.934 | N2 | C1 | H4 | 107.931 | |
N2 | C1 | H5 | 107.931 | H3 | C1 | H4 | 110.534 | |
H3 | C1 | H5 | 110.534 | H4 | C1 | H5 | 112.737 | |
O6 | N2 | O7 | 125.890 |