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 | -640.515580 |
Energy at 298.15K | -640.522559 |
HF Energy | -640.323318 |
Nuclear repulsion energy | 260.027326 |
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' | 3354 | 3193 | 14.05 | |||
2 | A' | 3246 | 3090 | 0.26 | |||
3 | A' | 3131 | 2981 | 0.03 | |||
4 | A' | 1635 | 1557 | 29.39 | |||
5 | A' | 1521 | 1448 | 12.54 | |||
6 | A' | 1410 | 1343 | 5.11 | |||
7 | A' | 1042 | 992 | 34.92 | |||
8 | A' | 939 | 894 | 93.14 | |||
9 | A' | 898 | 855 | 64.84 | |||
10 | A' | 631 | 601 | 67.95 | |||
11 | A' | 556 | 529 | 146.17 | |||
12 | A' | 408 | 388 | 11.37 | |||
13 | A' | 343 | 327 | 47.37 | |||
14 | A' | 247 | 236 | 3.36 | |||
15 | A" | 3485 | 3318 | 18.52 | |||
16 | A" | 3250 | 3094 | 0.36 | |||
17 | A" | 1529 | 1455 | 11.47 | |||
18 | A" | 1199 | 1141 | 56.04 | |||
19 | A" | 1038 | 988 | 18.51 | |||
20 | A" | 988 | 941 | 0.34 | |||
21 | A" | 299 | 285 | 0.15 | |||
22 | A" | 241 | 229 | 11.81 | |||
23 | A" | 157 | 149 | 9.13 | |||
24 | A" | 143 | 136 | 47.81 |
A | B | C |
---|---|---|
0.13268 | 0.12858 | 0.12837 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.543 | 1.673 | 0.000 |
S2 | -0.123 | -0.145 | 0.000 |
N3 | 1.672 | 0.034 | 0.000 |
O4 | -0.543 | -0.815 | 1.376 |
O5 | -0.543 | -0.815 | -1.376 |
H6 | -1.627 | 1.764 | 0.000 |
H7 | -0.099 | 2.092 | 0.899 |
H8 | -0.099 | 2.092 | -0.899 |
H9 | 2.021 | -0.432 | 0.849 |
H10 | 2.021 | -0.432 | -0.849 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8657 | 2.7560 | 2.8435 | 2.8435 | 1.0872 | 1.0866 | 1.0866 | 3.4247 | 3.4247 | S2 | 1.8657 | 1.8039 | 1.5874 | 1.5874 | 2.4301 | 2.4103 | 2.4103 | 2.3236 | 2.3236 | N3 | 2.7560 | 1.8039 | 2.7428 | 2.7428 | 3.7251 | 2.8599 | 2.8599 | 1.0292 | 1.0292 | O4 | 2.8435 | 1.5874 | 2.7428 | 2.7517 | 3.1178 | 2.9792 | 3.7179 | 2.6460 | 3.4164 | O5 | 2.8435 | 1.5874 | 2.7428 | 2.7517 | 3.1178 | 3.7179 | 2.9792 | 3.4164 | 2.6460 | H6 | 1.0872 | 2.4301 | 3.7251 | 3.1178 | 3.1178 | 1.8026 | 1.8026 | 4.3417 | 4.3417 | H7 | 1.0866 | 2.4103 | 2.8599 | 2.9792 | 3.7179 | 1.8026 | 1.7979 | 3.2965 | 3.7308 | H8 | 1.0866 | 2.4103 | 2.8599 | 3.7179 | 2.9792 | 1.8026 | 1.7979 | 3.7308 | 3.2965 | H9 | 3.4247 | 2.3236 | 1.0292 | 2.6460 | 3.4164 | 4.3417 | 3.2965 | 3.7308 | 1.6974 | H10 | 3.4247 | 2.3236 | 1.0292 | 3.4164 | 2.6460 | 4.3417 | 3.7308 | 3.2965 | 1.6974 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 97.345 | C1 | S2 | O4 | 110.605 | |
C1 | S2 | O5 | 110.605 | S2 | C1 | H6 | 107.833 | |
S2 | C1 | H7 | 106.443 | S2 | C1 | H8 | 106.443 | |
S2 | N3 | H9 | 107.004 | S2 | N3 | H10 | 107.004 | |
N3 | S2 | O4 | 107.788 | N3 | S2 | O5 | 107.788 | |
O4 | S2 | O5 | 120.167 | H6 | C1 | H7 | 112.040 | |
H6 | C1 | H8 | 112.040 | H7 | C1 | H8 | 111.641 | |
H9 | N3 | H10 | 111.094 |