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 | -643.708824 |
Energy at 298.15K | -643.715639 |
HF Energy | -643.511897 |
Nuclear repulsion energy | 255.460371 |
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' | 3469 | 3469 | 28.35 | |||
2 | A' | 3259 | 3259 | 0.67 | |||
3 | A' | 3126 | 3126 | 0.00 | |||
4 | A' | 1614 | 1614 | 35.95 | |||
5 | A' | 1502 | 1502 | 13.31 | |||
6 | A' | 1397 | 1397 | 1.08 | |||
7 | A' | 1045 | 1045 | 19.31 | |||
8 | A' | 882 | 882 | 173.53 | |||
9 | A' | 834 | 834 | 16.24 | |||
10 | A' | 633 | 633 | 45.14 | |||
11 | A' | 534 | 534 | 155.50 | |||
12 | A' | 363 | 363 | 22.07 | |||
13 | A' | 324 | 324 | 34.15 | |||
14 | A' | 226 | 226 | 5.19 | |||
15 | A" | 3623 | 3623 | 36.67 | |||
16 | A" | 3264 | 3264 | 0.62 | |||
17 | A" | 1506 | 1506 | 12.35 | |||
18 | A" | 1141 | 1141 | 42.69 | |||
19 | A" | 1025 | 1025 | 10.60 | |||
20 | A" | 926 | 926 | 39.49 | |||
21 | A" | 295 | 295 | 1.94 | |||
22 | A" | 240 | 240 | 15.11 | |||
23 | A" | 158 | 158 | 0.00 | |||
24 | A" | 152 | 152 | 47.67 |
A | B | C |
---|---|---|
0.12734 | 0.12634 | 0.12226 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.563 | 1.684 | 0.000 |
S2 | -0.111 | -0.136 | 0.000 |
N3 | 1.707 | -0.030 | 0.000 |
O4 | -0.563 | -0.796 | 1.429 |
O5 | -0.563 | -0.796 | -1.429 |
H6 | -1.650 | 1.730 | 0.000 |
H7 | -0.130 | 2.107 | 0.903 |
H8 | -0.130 | 2.107 | -0.903 |
H9 | 2.058 | -0.462 | 0.855 |
H10 | 2.058 | -0.462 | -0.855 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8756 | 2.8441 | 2.8618 | 2.8618 | 1.0883 | 1.0873 | 1.0873 | 3.4936 | 3.4936 | S2 | 1.8756 | 1.8212 | 1.6371 | 1.6371 | 2.4196 | 2.4187 | 2.4187 | 2.3543 | 2.3543 | N3 | 2.8441 | 1.8212 | 2.7893 | 2.7893 | 3.7907 | 2.9594 | 2.9594 | 1.0207 | 1.0207 | O4 | 2.8618 | 1.6371 | 2.7893 | 2.8574 | 3.0993 | 2.9815 | 3.7486 | 2.7035 | 3.4926 | O5 | 2.8618 | 1.6371 | 2.7893 | 2.8574 | 3.0993 | 3.7486 | 2.9815 | 3.4926 | 2.7035 | H6 | 1.0883 | 2.4196 | 3.7907 | 3.0993 | 3.0993 | 1.8077 | 1.8077 | 4.3919 | 4.3919 | H7 | 1.0873 | 2.4187 | 2.9594 | 2.9815 | 3.7486 | 1.8077 | 1.8069 | 3.3750 | 3.8055 | H8 | 1.0873 | 2.4187 | 2.9594 | 3.7486 | 2.9815 | 1.8077 | 1.8069 | 3.8055 | 3.3750 | H9 | 3.4936 | 2.3543 | 1.0207 | 2.7035 | 3.4926 | 4.3919 | 3.3750 | 3.8055 | 1.7110 | H10 | 3.4936 | 2.3543 | 1.0207 | 3.4926 | 2.7035 | 4.3919 | 3.8055 | 3.3750 | 1.7110 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 100.580 | C1 | S2 | O4 | 108.928 | |
C1 | S2 | O5 | 108.928 | S2 | C1 | H6 | 106.394 | |
S2 | C1 | H7 | 106.375 | S2 | C1 | H8 | 106.375 | |
S2 | N3 | H9 | 108.571 | S2 | N3 | H10 | 108.571 | |
N3 | S2 | O4 | 107.404 | N3 | S2 | O5 | 107.404 | |
O4 | S2 | O5 | 121.553 | H6 | C1 | H7 | 112.377 | |
H6 | C1 | H8 | 112.377 | H7 | C1 | H8 | 112.375 | |
H9 | N3 | H10 | 113.893 |