Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -643.508371 |
Energy at 298.15K | -643.516263 |
HF Energy | -642.460297 |
Nuclear repulsion energy | 280.773422 |
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' | 3586 | 3370 | 51.40 | |||
2 | A' | 3252 | 3056 | 0.10 | |||
3 | A' | 3135 | 2947 | 0.09 | |||
4 | A' | 1606 | 1509 | 43.65 | |||
5 | A' | 1489 | 1399 | 4.79 | |||
6 | A' | 1379 | 1296 | 21.96 | |||
7 | A' | 1211 | 1138 | 147.25 | |||
8 | A' | 1001 | 941 | 39.89 | |||
9 | A' | 922 | 866 | 102.83 | |||
10 | A' | 776 | 729 | 14.54 | |||
11 | A' | 672 | 631 | 227.94 | |||
12 | A' | 518 | 487 | 48.05 | |||
13 | A' | 493 | 463 | 10.42 | |||
14 | A' | 305 | 286 | 4.28 | |||
15 | A" | 3705 | 3482 | 62.75 | |||
16 | A" | 3262 | 3066 | 0.00 | |||
17 | A" | 1492 | 1403 | 1.71 | |||
18 | A" | 1442 | 1356 | 212.41 | |||
19 | A" | 1102 | 1036 | 0.31 | |||
20 | A" | 983 | 924 | 2.02 | |||
21 | A" | 410 | 385 | 0.18 | |||
22 | A" | 339 | 319 | 2.83 | |||
23 | A" | 238 | 223 | 1.53 | |||
24 | A" | 180 | 169 | 33.44 |
A | B | C |
---|---|---|
0.16020 | 0.14921 | 0.14640 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.649 | -0.053 | 0.000 |
S2 | 0.109 | -0.133 | 0.000 |
N3 | 0.523 | 1.468 | 0.000 |
O4 | 0.523 | -0.691 | 1.259 |
O5 | 0.523 | -0.691 | -1.259 |
H6 | -2.012 | -1.079 | 0.000 |
H7 | -1.982 | 0.465 | 0.894 |
H8 | -1.982 | 0.465 | -0.894 |
H9 | 1.049 | 1.689 | 0.836 |
H10 | 1.049 | 1.689 | -0.836 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7604 | 2.6523 | 2.5902 | 2.5902 | 1.0876 | 1.0860 | 1.0860 | 3.3188 | 3.3188 | S2 | 1.7604 | 1.6543 | 1.4374 | 1.4374 | 2.3225 | 2.3515 | 2.3515 | 2.2141 | 2.2141 | N3 | 2.6523 | 1.6543 | 2.4995 | 2.4995 | 3.5937 | 2.8424 | 2.8424 | 1.0116 | 1.0116 | O4 | 2.5902 | 1.4374 | 2.4995 | 2.5172 | 2.8567 | 2.7823 | 3.4992 | 2.4740 | 3.2136 | O5 | 2.5902 | 1.4374 | 2.4995 | 2.5172 | 2.8567 | 3.4992 | 2.7823 | 3.2136 | 2.4740 | H6 | 1.0876 | 2.3225 | 3.5937 | 2.8567 | 2.8567 | 1.7844 | 1.7844 | 4.2105 | 4.2105 | H7 | 1.0860 | 2.3515 | 2.8424 | 2.7823 | 3.4992 | 1.7844 | 1.7889 | 3.2687 | 3.6979 | H8 | 1.0860 | 2.3515 | 2.8424 | 3.4992 | 2.7823 | 1.7844 | 1.7889 | 3.6979 | 3.2687 | H9 | 3.3188 | 2.2141 | 1.0116 | 2.4740 | 3.2136 | 4.2105 | 3.2687 | 3.6979 | 1.6712 | H10 | 3.3188 | 2.2141 | 1.0116 | 3.2136 | 2.4740 | 4.2105 | 3.6979 | 3.2687 | 1.6712 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 101.880 | C1 | S2 | O4 | 107.763 | |
C1 | S2 | O5 | 107.763 | S2 | C1 | H6 | 106.889 | |
S2 | C1 | H7 | 109.106 | S2 | C1 | H8 | 109.106 | |
S2 | N3 | H9 | 109.949 | S2 | N3 | H10 | 109.949 | |
N3 | S2 | O4 | 107.678 | N3 | S2 | O5 | 107.678 | |
O4 | S2 | O5 | 122.232 | H6 | C1 | H7 | 110.366 | |
H6 | C1 | H8 | 110.366 | H7 | C1 | H8 | 110.905 | |
H9 | N3 | H10 | 111.377 |