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 | -59.501844 |
Energy at 298.15K | -59.508758 |
HF Energy | -59.026862 |
Nuclear repulsion energy | 101.906031 |
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' | 3441 | 3325 | 28.44 | |||
2 | A' | 3240 | 3131 | 1.27 | |||
3 | A' | 3080 | 2976 | 7.66 | |||
4 | A' | 1610 | 1556 | 42.70 | |||
5 | A' | 1456 | 1407 | 12.07 | |||
6 | A' | 1385 | 1339 | 0.04 | |||
7 | A' | 1039 | 1004 | 21.14 | |||
8 | A' | 909 | 879 | 184.54 | |||
9 | A' | 811 | 783 | 40.57 | |||
10 | A' | 647 | 625 | 65.87 | |||
11 | A' | 561 | 542 | 133.41 | |||
12 | A' | 356 | 344 | 54.39 | |||
13 | A' | 324 | 313 | 18.38 | |||
14 | A' | 231 | 223 | 6.30 | |||
15 | A" | 3601 | 3480 | 33.75 | |||
16 | A" | 3247 | 3137 | 1.29 | |||
17 | A" | 1465 | 1415 | 10.35 | |||
18 | A" | 1128 | 1090 | 44.55 | |||
19 | A" | 1025 | 991 | 15.63 | |||
20 | A" | 912 | 882 | 103.71 | |||
21 | A" | 296 | 286 | 4.89 | |||
22 | A" | 255 | 246 | 11.85 | |||
23 | A" | 187 | 180 | 47.03 | |||
24 | A" | 170 | 164 | 3.97 |
A | B | C |
---|---|---|
0.12643 | 0.12421 | 0.11897 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.567 | 1.711 | 0.000 |
S2 | -0.112 | -0.135 | 0.000 |
N3 | 1.722 | -0.065 | 0.000 |
O4 | -0.567 | -0.789 | 1.441 |
O5 | -0.567 | -0.789 | -1.441 |
H6 | -1.670 | 1.744 | 0.000 |
H7 | -0.128 | 2.134 | 0.920 |
H8 | -0.128 | 2.134 | -0.920 |
H9 | 2.067 | -0.515 | 0.866 |
H10 | 2.067 | -0.515 | -0.866 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.9017 | 2.8977 | 2.8863 | 2.8863 | 1.1040 | 1.1033 | 1.1033 | 3.5557 | 3.5557 | S2 | 1.9017 | 1.8361 | 1.6465 | 1.6465 | 2.4407 | 2.4483 | 2.4483 | 2.3760 | 2.3760 | N3 | 2.8977 | 1.8361 | 2.8000 | 2.8000 | 3.8447 | 3.0173 | 3.0173 | 1.0347 | 1.0347 | O4 | 2.8863 | 1.6465 | 2.8000 | 2.8822 | 3.1163 | 3.0014 | 3.7831 | 2.7100 | 3.5122 | O5 | 2.8863 | 1.6465 | 2.8000 | 2.8822 | 3.1163 | 3.7831 | 3.0014 | 3.5122 | 2.7100 | H6 | 1.1040 | 2.4407 | 3.8447 | 3.1163 | 3.1163 | 1.8379 | 1.8379 | 4.4518 | 4.4518 | H7 | 1.1033 | 2.4483 | 3.0173 | 3.0014 | 3.7831 | 1.8379 | 1.8399 | 3.4400 | 3.8756 | H8 | 1.1033 | 2.4483 | 3.0173 | 3.7831 | 3.0014 | 1.8379 | 1.8399 | 3.8756 | 3.4400 | H9 | 3.5557 | 2.3760 | 1.0347 | 2.7100 | 3.5122 | 4.4518 | 3.4400 | 3.8756 | 1.7317 | H10 | 3.5557 | 2.3760 | 1.0347 | 3.5122 | 2.7100 | 4.4518 | 3.8756 | 3.4400 | 1.7317 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 101.641 | C1 | S2 | O4 | 108.659 | |
C1 | S2 | O5 | 108.659 | S2 | C1 | H6 | 105.494 | |
S2 | C1 | H7 | 106.054 | S2 | C1 | H8 | 106.054 | |
S2 | N3 | H9 | 108.468 | S2 | N3 | H10 | 108.468 | |
N3 | S2 | O4 | 106.901 | N3 | S2 | O5 | 106.901 | |
O4 | S2 | O5 | 122.149 | H6 | C1 | H7 | 112.744 | |
H6 | C1 | H8 | 112.744 | H7 | C1 | H8 | 112.977 | |
H9 | N3 | H10 | 113.619 |