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 | -643.234978 |
Energy at 298.15K | -643.242852 |
HF Energy | -642.385815 |
Nuclear repulsion energy | 277.300170 |
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' | 3530 | 3353 | 37.82 | |||
2 | A' | 3215 | 3054 | 0.29 | |||
3 | A' | 3112 | 2956 | 0.16 | |||
4 | A' | 1660 | 1577 | 50.32 | |||
5 | A' | 1506 | 1431 | 6.84 | |||
6 | A' | 1428 | 1356 | 17.19 | |||
7 | A' | 1177 | 1118 | 192.70 | |||
8 | A' | 1042 | 990 | 29.14 | |||
9 | A' | 941 | 894 | 117.07 | |||
10 | A' | 769 | 730 | 19.86 | |||
11 | A' | 734 | 697 | 250.14 | |||
12 | A' | 511 | 486 | 47.70 | |||
13 | A' | 487 | 463 | 25.92 | |||
14 | A' | 301 | 285 | 5.32 | |||
15 | A" | 3638 | 3456 | 46.68 | |||
16 | A" | 3224 | 3062 | 0.53 | |||
17 | A" | 1506 | 1431 | 1.91 | |||
18 | A" | 1401 | 1331 | 248.08 | |||
19 | A" | 1148 | 1090 | 3.64 | |||
20 | A" | 1028 | 976 | 0.92 | |||
21 | A" | 408 | 388 | 0.04 | |||
22 | A" | 335 | 319 | 3.97 | |||
23 | A" | 238 | 226 | 0.66 | |||
24 | A" | 169 | 161 | 48.93 |
A | B | C |
---|---|---|
0.15634 | 0.14555 | 0.14269 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.668 | -0.058 | 0.000 |
S2 | 0.105 | -0.133 | 0.000 |
N3 | 0.531 | 1.490 | 0.000 |
O4 | 0.531 | -0.700 | 1.275 |
O5 | 0.531 | -0.700 | -1.275 |
H6 | -2.034 | -1.088 | 0.000 |
H7 | -2.000 | 0.464 | 0.899 |
H8 | -2.000 | 0.464 | -0.899 |
H9 | 1.068 | 1.704 | 0.839 |
H10 | 1.068 | 1.704 | -0.839 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7747 | 2.6895 | 2.6215 | 2.6215 | 1.0930 | 1.0916 | 1.0916 | 3.3606 | 3.3606 | S2 | 1.7747 | 1.6783 | 1.4589 | 1.4589 | 2.3432 | 2.3658 | 2.3658 | 2.2371 | 2.2371 | N3 | 2.6895 | 1.6783 | 2.5343 | 2.5343 | 3.6373 | 2.8751 | 2.8751 | 1.0189 | 1.0189 | O4 | 2.6215 | 1.4589 | 2.5343 | 2.5505 | 2.8911 | 2.8111 | 3.5338 | 2.5009 | 3.2458 | O5 | 2.6215 | 1.4589 | 2.5343 | 2.5505 | 2.8911 | 3.5338 | 2.8111 | 3.2458 | 2.5009 | H6 | 1.0930 | 2.3432 | 3.6373 | 2.8911 | 2.8911 | 1.7942 | 1.7942 | 4.2571 | 4.2571 | H7 | 1.0916 | 2.3658 | 2.8751 | 2.8111 | 3.5338 | 1.7942 | 1.7977 | 3.3093 | 3.7375 | H8 | 1.0916 | 2.3658 | 2.8751 | 3.5338 | 2.8111 | 1.7942 | 1.7977 | 3.7375 | 3.3093 | H9 | 3.3606 | 2.2371 | 1.0189 | 2.5009 | 3.2458 | 4.2571 | 3.3093 | 3.7375 | 1.6784 | H10 | 3.3606 | 2.2371 | 1.0189 | 3.2458 | 2.5009 | 4.2571 | 3.7375 | 3.3093 | 1.6784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 102.278 | C1 | S2 | O4 | 107.930 | |
C1 | S2 | O5 | 107.930 | S2 | C1 | H6 | 107.186 | |
S2 | C1 | H7 | 108.914 | S2 | C1 | H8 | 108.914 | |
S2 | N3 | H9 | 109.645 | S2 | N3 | H10 | 109.645 | |
N3 | S2 | O4 | 107.558 | N3 | S2 | O5 | 107.558 | |
O4 | S2 | O5 | 121.878 | H6 | C1 | H7 | 110.432 | |
H6 | C1 | H8 | 110.432 | H7 | C1 | H8 | 110.865 | |
H9 | N3 | H10 | 110.906 |