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 | -643.635860 |
Energy at 298.15K | -643.643755 |
HF Energy | -642.583292 |
Nuclear repulsion energy | 280.725390 |
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' | 3558 | 3385 | 47.69 | |||
2 | A' | 3219 | 3063 | 0.06 | |||
3 | A' | 3106 | 2956 | 0.07 | |||
4 | A' | 1589 | 1511 | 43.19 | |||
5 | A' | 1471 | 1399 | 4.92 | |||
6 | A' | 1364 | 1298 | 20.82 | |||
7 | A' | 1201 | 1143 | 161.42 | |||
8 | A' | 989 | 941 | 36.95 | |||
9 | A' | 902 | 858 | 118.16 | |||
10 | A' | 763 | 726 | 16.51 | |||
11 | A' | 644 | 613 | 219.21 | |||
12 | A' | 519 | 493 | 52.38 | |||
13 | A' | 493 | 469 | 7.43 | |||
14 | A' | 304 | 289 | 4.17 | |||
15 | A" | 3675 | 3497 | 62.86 | |||
16 | A" | 3230 | 3073 | 0.06 | |||
17 | A" | 1473 | 1401 | 2.11 | |||
18 | A" | 1422 | 1353 | 247.47 | |||
19 | A" | 1093 | 1040 | 0.92 | |||
20 | A" | 971 | 924 | 1.31 | |||
21 | A" | 413 | 393 | 0.01 | |||
22 | A" | 345 | 328 | 3.10 | |||
23 | A" | 250 | 238 | 2.38 | |||
24 | A" | 184 | 175 | 32.04 |
A | B | C |
---|---|---|
0.16051 | 0.14896 | 0.14610 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.647 | -0.058 | 0.000 |
S2 | 0.113 | -0.133 | 0.000 |
N3 | 0.521 | 1.465 | 0.000 |
O4 | 0.521 | -0.690 | 1.258 |
O5 | 0.521 | -0.690 | -1.258 |
H6 | -1.998 | -1.086 | 0.000 |
H7 | -1.977 | 0.459 | 0.895 |
H8 | -1.977 | 0.459 | -0.895 |
H9 | 1.022 | 1.714 | 0.841 |
H10 | 1.022 | 1.714 | -0.841 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7614 | 2.6502 | 2.5853 | 2.5853 | 1.0864 | 1.0852 | 1.0852 | 3.3120 | 3.3120 | S2 | 1.7614 | 1.6497 | 1.4351 | 1.4351 | 2.3156 | 2.3489 | 2.3489 | 2.2235 | 2.2235 | N3 | 2.6502 | 1.6497 | 2.4957 | 2.4957 | 3.5857 | 2.8382 | 2.8382 | 1.0098 | 1.0098 | O4 | 2.5853 | 1.4351 | 2.4957 | 2.5152 | 2.8432 | 2.7736 | 3.4924 | 2.4906 | 3.2303 | O5 | 2.5853 | 1.4351 | 2.4957 | 2.5152 | 2.8432 | 3.4924 | 2.7736 | 3.2303 | 2.4906 | H6 | 1.0864 | 2.3156 | 3.5857 | 2.8432 | 2.8432 | 1.7861 | 1.7861 | 4.2029 | 4.2029 | H7 | 1.0852 | 2.3489 | 2.8382 | 2.7736 | 3.4924 | 1.7861 | 1.7906 | 3.2508 | 3.6852 | H8 | 1.0852 | 2.3489 | 2.8382 | 3.4924 | 2.7736 | 1.7861 | 1.7906 | 3.6852 | 3.2508 | H9 | 3.3120 | 2.2235 | 1.0098 | 2.4906 | 3.2303 | 4.2029 | 3.2508 | 3.6852 | 1.6826 | H10 | 3.3120 | 2.2235 | 1.0098 | 3.2303 | 2.4906 | 4.2029 | 3.6852 | 3.2508 | 1.6826 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 101.913 | C1 | S2 | O4 | 107.523 | |
C1 | S2 | O5 | 107.523 | S2 | C1 | H6 | 106.387 | |
S2 | C1 | H7 | 108.887 | S2 | C1 | H8 | 108.887 | |
S2 | N3 | H9 | 111.162 | S2 | N3 | H10 | 111.162 | |
N3 | S2 | O4 | 107.803 | N3 | S2 | O5 | 107.803 | |
O4 | S2 | O5 | 122.409 | H6 | C1 | H7 | 110.672 | |
H6 | C1 | H8 | 110.672 | H7 | C1 | H8 | 111.188 | |
H9 | N3 | H10 | 112.844 |