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 | -555.708038 |
Energy at 298.15K | -555.718758 |
HF Energy | -554.847292 |
Nuclear repulsion energy | 242.586915 |
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' | 3105 | 2988 | ||||
2 | A' | 3087 | 2972 | ||||
3 | A' | 3079 | 2963 | ||||
4 | A' | 3010 | 2897 | ||||
5 | A' | 3003 | 2890 | ||||
6 | A' | 2667 | 2567 | ||||
7 | A' | 1494 | 1438 | ||||
8 | A' | 1482 | 1426 | ||||
9 | A' | 1467 | 1412 | ||||
10 | A' | 1410 | 1357 | ||||
11 | A' | 1383 | 1331 | ||||
12 | A' | 1258 | 1210 | ||||
13 | A' | 1188 | 1143 | ||||
14 | A' | 1047 | 1008 | ||||
15 | A' | 941 | 906 | ||||
16 | A' | 865 | 832 | ||||
17 | A' | 832 | 800 | ||||
18 | A' | 588 | 566 | ||||
19 | A' | 392 | 377 | ||||
20 | A' | 365 | 351 | ||||
21 | A' | 297 | 286 | ||||
22 | A' | 284 | 273 | ||||
23 | A" | 3103 | 2986 | ||||
24 | A" | 3097 | 2981 | ||||
25 | A" | 3074 | 2959 | ||||
26 | A" | 2999 | 2887 | ||||
27 | A" | 1482 | 1426 | ||||
28 | A" | 1464 | 1409 | ||||
29 | A" | 1458 | 1404 | ||||
30 | A" | 1383 | 1331 | ||||
31 | A" | 1245 | 1198 | ||||
32 | A" | 1037 | 998 | ||||
33 | A" | 951 | 916 | ||||
34 | A" | 933 | 898 | ||||
35 | A" | 397 | 382 | ||||
36 | A" | 300 | 288 | ||||
37 | A" | 278 | 267 | ||||
38 | A" | 244 | 235 | ||||
39 | A" | 187 | 180 |
A | B | C |
---|---|---|
0.14736 | 0.09797 | 0.09708 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.355 | -0.006 | 0.000 |
S2 | -1.514 | 0.088 | 0.000 |
C3 | 0.840 | 1.457 | 0.000 |
C4 | 0.840 | -0.734 | 1.267 |
C5 | 0.840 | -0.734 | -1.267 |
H6 | -1.729 | -1.253 | 0.000 |
H7 | 1.946 | 1.478 | 0.000 |
H8 | 0.482 | 1.994 | -0.897 |
H9 | 0.482 | 1.994 | 0.897 |
H10 | 1.948 | -0.763 | 1.284 |
H11 | 1.948 | -0.763 | -1.284 |
H12 | 0.485 | -0.220 | 2.177 |
H13 | 0.469 | -1.776 | 1.292 |
H14 | 0.485 | -0.220 | -2.177 |
H15 | 0.469 | -1.776 | -1.292 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8716 | 1.5415 | 1.5399 | 1.5399 | 2.4287 | 2.1763 | 2.1964 | 2.1964 | 2.1813 | 2.1813 | 2.1918 | 2.1943 | 2.1918 | 2.1943 | S2 | 1.8716 | 2.7231 | 2.7975 | 2.7975 | 1.3588 | 3.7294 | 2.9024 | 2.9024 | 3.7894 | 3.7894 | 2.9723 | 3.0135 | 2.9723 | 3.0135 | C3 | 1.5415 | 2.7231 | 2.5313 | 2.5313 | 3.7344 | 1.1068 | 1.1055 | 1.1055 | 2.7934 | 2.7934 | 2.7708 | 3.5013 | 2.7708 | 3.5013 | C4 | 1.5399 | 2.7975 | 2.5313 | 2.5345 | 2.9114 | 2.7793 | 3.5013 | 2.7768 | 1.1084 | 2.7812 | 1.1044 | 1.1059 | 3.5010 | 2.7881 | C5 | 1.5399 | 2.7975 | 2.5313 | 2.5345 | 2.9114 | 2.7793 | 2.7768 | 3.5013 | 2.7812 | 1.1084 | 3.5010 | 2.7881 | 1.1044 | 1.1059 | H6 | 2.4287 | 1.3588 | 3.7344 | 2.9114 | 2.9114 | 4.5794 | 4.0302 | 4.0302 | 3.9255 | 3.9255 | 3.2732 | 2.6033 | 3.2732 | 2.6033 | H7 | 2.1763 | 3.7294 | 1.1068 | 2.7793 | 2.7793 | 4.5794 | 1.7934 | 1.7934 | 2.5824 | 2.5824 | 3.1237 | 3.8000 | 3.1237 | 3.8000 | H8 | 2.1964 | 2.9024 | 1.1055 | 3.5013 | 2.7768 | 4.0302 | 1.7934 | 1.7948 | 3.8089 | 3.1464 | 3.7888 | 4.3600 | 2.5572 | 3.7910 | H9 | 2.1964 | 2.9024 | 1.1055 | 2.7768 | 3.5013 | 4.0302 | 1.7934 | 1.7948 | 3.1464 | 3.8089 | 2.5572 | 3.7910 | 3.7888 | 4.3600 | H10 | 2.1813 | 3.7894 | 2.7934 | 1.1084 | 2.7812 | 3.9255 | 2.5824 | 3.8089 | 3.1464 | 2.5673 | 1.7982 | 1.7923 | 3.7966 | 3.1381 | H11 | 2.1813 | 3.7894 | 2.7934 | 2.7812 | 1.1084 | 3.9255 | 2.5824 | 3.1464 | 3.8089 | 2.5673 | 3.7966 | 3.1381 | 1.7982 | 1.7923 | H12 | 2.1918 | 2.9723 | 2.7708 | 1.1044 | 3.5010 | 3.2732 | 3.1237 | 3.7888 | 2.5572 | 1.7982 | 3.7966 | 1.7908 | 4.3550 | 3.8029 | H13 | 2.1943 | 3.0135 | 3.5013 | 1.1059 | 2.7881 | 2.6033 | 3.8000 | 4.3600 | 3.7910 | 1.7923 | 3.1381 | 1.7908 | 3.8029 | 2.5845 | H14 | 2.1918 | 2.9723 | 2.7708 | 3.5010 | 1.1044 | 3.2732 | 3.1237 | 2.5572 | 3.7888 | 3.7966 | 1.7982 | 4.3550 | 3.8029 | 1.7908 | H15 | 2.1943 | 3.0135 | 3.5013 | 2.7881 | 1.1059 | 2.6033 | 3.8000 | 3.7910 | 4.3600 | 3.1381 | 1.7923 | 3.8029 | 2.5845 | 1.7908 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.198 | C1 | C3 | H7 | 109.425 | |
C1 | C3 | H8 | 111.075 | C1 | C3 | H9 | 111.075 | |
C1 | C4 | H10 | 109.832 | C1 | C4 | H12 | 110.892 | |
C1 | C4 | H13 | 110.999 | C1 | C5 | H11 | 109.832 | |
C1 | C5 | H14 | 110.892 | C1 | C5 | H15 | 110.999 | |
S2 | C1 | C3 | 105.438 | S2 | C1 | C4 | 109.790 | |
S2 | C1 | C5 | 109.790 | C3 | C1 | C4 | 110.466 | |
C3 | C1 | C5 | 110.466 | C4 | C1 | C5 | 110.757 | |
H7 | C3 | H8 | 108.322 | H7 | C3 | H9 | 108.322 | |
H8 | C3 | H9 | 108.537 | H10 | C4 | H12 | 108.718 | |
H10 | C4 | H13 | 108.085 | H11 | C5 | H14 | 108.718 | |
H11 | C5 | H15 | 108.085 | H12 | C4 | H13 | 108.233 | |
H14 | C5 | H15 | 108.233 |