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 | -643.234075 |
Energy at 298.15K | -643.241840 |
HF Energy | -642.383730 |
Nuclear repulsion energy | 275.898935 |
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' | 3490 | 3358 | ||||
2 | A' | 3196 | 3075 | ||||
3 | A' | 3092 | 2975 | ||||
4 | A' | 1648 | 1585 | ||||
5 | A' | 1497 | 1441 | ||||
6 | A' | 1412 | 1359 | ||||
7 | A' | 1148 | 1105 | ||||
8 | A' | 1031 | 992 | ||||
9 | A' | 933 | 898 | ||||
10 | A' | 760 | 731 | ||||
11 | A' | 719 | 692 | ||||
12 | A' | 498 | 479 | ||||
13 | A' | 473 | 455 | ||||
14 | A' | 293 | 282 | ||||
15 | A" | 3600 | 3463 | ||||
16 | A" | 3205 | 3083 | ||||
17 | A" | 1498 | 1441 | ||||
18 | A" | 1374 | 1322 | ||||
19 | A" | 1137 | 1094 | ||||
20 | A" | 1017 | 979 | ||||
21 | A" | 396 | 381 | ||||
22 | A" | 325 | 312 | ||||
23 | A" | 232 | 223 | ||||
24 | A" | 154 | 148 |
A | B | C |
---|---|---|
0.15444 | 0.14418 | 0.14136 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.675 | -0.055 | 0.000 |
S2 | 0.107 | -0.136 | 0.000 |
N3 | 0.532 | 1.501 | 0.000 |
O4 | 0.532 | -0.704 | 1.283 |
O5 | 0.532 | -0.704 | -1.283 |
H6 | -2.044 | -1.085 | 0.000 |
H7 | -2.004 | 0.471 | 0.901 |
H8 | -2.004 | 0.471 | -0.901 |
H9 | 1.080 | 1.700 | 0.839 |
H10 | 1.080 | 1.700 | -0.839 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7832 | 2.7001 | 2.6340 | 2.6340 | 1.0949 | 1.0934 | 1.0934 | 3.3722 | 3.3722 | S2 | 1.7832 | 1.6918 | 1.4664 | 1.4664 | 2.3506 | 2.3736 | 2.3736 | 2.2409 | 2.2409 | N3 | 2.7001 | 1.6918 | 2.5515 | 2.5515 | 3.6504 | 2.8818 | 2.8818 | 1.0218 | 1.0218 | O4 | 2.6340 | 1.4664 | 2.5515 | 2.5667 | 2.9029 | 2.8207 | 3.5469 | 2.5049 | 3.2529 | O5 | 2.6340 | 1.4664 | 2.5515 | 2.5667 | 2.9029 | 3.5469 | 2.8207 | 3.2529 | 2.5049 | H6 | 1.0949 | 2.3506 | 3.6504 | 2.9029 | 2.9029 | 1.7983 | 1.7983 | 4.2685 | 4.2685 | H7 | 1.0934 | 2.3736 | 2.8818 | 2.8207 | 3.5469 | 1.7983 | 1.8017 | 3.3208 | 3.7485 | H8 | 1.0934 | 2.3736 | 2.8818 | 3.5469 | 2.8207 | 1.7983 | 1.8017 | 3.7485 | 3.3208 | H9 | 3.3722 | 2.2409 | 1.0218 | 2.5049 | 3.2529 | 4.2685 | 3.3208 | 3.7485 | 1.6779 | H10 | 3.3722 | 2.2409 | 1.0218 | 3.2529 | 2.5049 | 4.2685 | 3.7485 | 3.3208 | 1.6779 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 101.940 | C1 | S2 | O4 | 107.903 | |
C1 | S2 | O5 | 107.903 | S2 | C1 | H6 | 107.080 | |
S2 | C1 | H7 | 108.828 | S2 | C1 | H8 | 108.828 | |
S2 | N3 | H9 | 108.820 | S2 | N3 | H10 | 108.820 | |
N3 | S2 | O4 | 107.571 | N3 | S2 | O5 | 107.571 | |
O4 | S2 | O5 | 122.134 | H6 | C1 | H7 | 110.526 | |
H6 | C1 | H8 | 110.526 | H7 | C1 | H8 | 110.943 | |
H9 | N3 | H10 | 110.383 |