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 | -643.266638 |
Energy at 298.15K | -643.274442 |
HF Energy | -642.403079 |
Nuclear repulsion energy | 276.369994 |
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' | 3560 | 3347 | 33.15 | |||
2 | A' | 3243 | 3050 | 0.11 | |||
3 | A' | 3126 | 2939 | 0.21 | |||
4 | A' | 1610 | 1514 | 31.23 | |||
5 | A' | 1460 | 1373 | 5.58 | |||
6 | A' | 1361 | 1280 | 16.83 | |||
7 | A' | 1169 | 1099 | 199.36 | |||
8 | A' | 991 | 932 | 31.98 | |||
9 | A' | 925 | 870 | 91.55 | |||
10 | A' | 764 | 718 | 108.81 | |||
11 | A' | 741 | 696 | 124.74 | |||
12 | A' | 502 | 472 | 59.48 | |||
13 | A' | 479 | 451 | 23.56 | |||
14 | A' | 298 | 280 | 4.66 | |||
15 | A" | 3665 | 3446 | 43.33 | |||
16 | A" | 3253 | 3059 | 0.22 | |||
17 | A" | 1462 | 1375 | 0.26 | |||
18 | A" | 1387 | 1304 | 249.23 | |||
19 | A" | 1131 | 1063 | 7.72 | |||
20 | A" | 974 | 916 | 0.81 | |||
21 | A" | 396 | 372 | 0.82 | |||
22 | A" | 322 | 303 | 2.73 | |||
23 | A" | 226 | 212 | 0.51 | |||
24 | A" | 156 | 146 | 45.66 |
A | B | C |
---|---|---|
0.15456 | 0.14469 | 0.14234 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.671 | -0.042 | 0.000 |
S2 | 0.106 | -0.137 | 0.000 |
N3 | 0.528 | 1.502 | 0.000 |
O4 | 0.528 | -0.706 | 1.280 |
O5 | 0.528 | -0.706 | -1.280 |
H6 | -2.040 | -1.077 | 0.000 |
H7 | -1.993 | 0.485 | 0.907 |
H8 | -1.993 | 0.485 | -0.907 |
H9 | 1.098 | 1.666 | 0.832 |
H10 | 1.098 | 1.666 | -0.832 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7801 | 2.6879 | 2.6303 | 2.6303 | 1.0988 | 1.0973 | 1.0973 | 3.3581 | 3.3581 | S2 | 1.7801 | 1.6927 | 1.4635 | 1.4635 | 2.3437 | 2.3697 | 2.3697 | 2.2188 | 2.2188 | N3 | 2.6879 | 1.6927 | 2.5529 | 2.5529 | 3.6406 | 2.8657 | 2.8657 | 1.0210 | 1.0210 | O4 | 2.6303 | 1.4635 | 2.5529 | 2.5608 | 2.8941 | 2.8135 | 3.5439 | 2.4801 | 3.2264 | O5 | 2.6303 | 1.4635 | 2.5529 | 2.5608 | 2.8941 | 3.5439 | 2.8135 | 3.2264 | 2.4801 | H6 | 1.0988 | 2.3437 | 3.6406 | 2.8941 | 2.8941 | 1.8074 | 1.8074 | 4.2501 | 4.2501 | H7 | 1.0973 | 2.3697 | 2.8657 | 2.8135 | 3.5439 | 1.8074 | 1.8134 | 3.3091 | 3.7371 | H8 | 1.0973 | 2.3697 | 2.8657 | 3.5439 | 2.8135 | 1.8074 | 1.8134 | 3.7371 | 3.3091 | H9 | 3.3581 | 2.2188 | 1.0210 | 2.4801 | 3.2264 | 4.2501 | 3.3091 | 3.7371 | 1.6631 | H10 | 3.3581 | 2.2188 | 1.0210 | 3.2264 | 2.4801 | 4.2501 | 3.7371 | 3.3091 | 1.6631 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 101.397 | C1 | S2 | O4 | 107.975 | |
C1 | S2 | O5 | 107.975 | S2 | C1 | H6 | 106.588 | |
S2 | C1 | H7 | 108.545 | S2 | C1 | H8 | 108.545 | |
S2 | N3 | H9 | 107.081 | S2 | N3 | H10 | 107.081 | |
N3 | S2 | O4 | 107.751 | N3 | S2 | O5 | 107.751 | |
O4 | S2 | O5 | 122.069 | H6 | C1 | H7 | 110.775 | |
H6 | C1 | H8 | 110.775 | H7 | C1 | H8 | 111.440 | |
H9 | N3 | H10 | 109.067 |