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 | -244.431166 |
Energy at 298.15K | |
HF Energy | -243.675120 |
Nuclear repulsion energy | 123.727178 |
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' | 3214 | 3102 | ||||
2 | A' | 3101 | 2993 | ||||
3 | A' | 1474 | 1422 | ||||
4 | A' | 1398 | 1349 | ||||
5 | A' | 1385 | 1337 | ||||
6 | A' | 1122 | 1083 | ||||
7 | A' | 916 | 884 | ||||
8 | A' | 665 | 641 | ||||
9 | A' | 594 | 574 | ||||
10 | A" | 3237 | 3124 | ||||
11 | A" | 1679 | 1620 | ||||
12 | A" | 1462 | 1411 | ||||
13 | A" | 1098 | 1059 | ||||
14 | A" | 474 | 457 | ||||
15 | A" | 49 | 48 |
A | B | C |
---|---|---|
0.39806 | 0.34980 | 0.19317 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.002 | -1.326 | 0.000 |
N2 | -0.013 | 0.175 | 0.000 |
H3 | 1.058 | -1.636 | 0.000 |
H4 | -0.501 | -1.670 | 0.914 |
H5 | -0.501 | -1.670 | -0.914 |
O6 | 0.002 | 0.731 | -1.105 |
O7 | 0.002 | 0.731 | 1.105 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5012 | 1.1013 | 1.0986 | 1.0986 | 2.3350 | 2.3350 | N2 | 1.5012 | 2.1045 | 2.1161 | 2.1161 | 1.2367 | 1.2367 | H3 | 1.1013 | 2.1045 | 1.8078 | 1.8078 | 2.8182 | 2.8182 | H4 | 1.0986 | 2.1161 | 1.8078 | 1.8288 | 3.1770 | 2.4603 | H5 | 1.0986 | 2.1161 | 1.8078 | 1.8288 | 2.4603 | 3.1770 | O6 | 2.3350 | 1.2367 | 2.8182 | 3.1770 | 2.4603 | 2.2091 | O7 | 2.3350 | 1.2367 | 2.8182 | 2.4603 | 3.1770 | 2.2091 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 116.713 | C1 | N2 | O7 | 116.713 | |
N2 | C1 | H3 | 106.926 | N2 | C1 | H4 | 107.968 | |
N2 | C1 | H5 | 107.968 | H3 | C1 | H4 | 110.530 | |
H3 | C1 | H5 | 110.530 | H4 | C1 | H5 | 112.683 | |
O6 | N2 | O7 | 126.537 |