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 | -555.513113 |
Energy at 298.15K | -555.524060 |
HF Energy | -554.805348 |
Nuclear repulsion energy | 244.794106 |
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' | 3193 | 2997 | 23.49 | |||
2 | A' | 3179 | 2983 | 25.21 | |||
3 | A' | 3169 | 2974 | 37.78 | |||
4 | A' | 3101 | 2911 | 16.82 | |||
5 | A' | 3094 | 2904 | 26.32 | |||
6 | A' | 2741 | 2573 | 21.73 | |||
7 | A' | 1574 | 1477 | 9.44 | |||
8 | A' | 1560 | 1464 | 9.99 | |||
9 | A' | 1547 | 1452 | 0.32 | |||
10 | A' | 1491 | 1400 | 1.63 | |||
11 | A' | 1464 | 1374 | 12.15 | |||
12 | A' | 1318 | 1237 | 0.10 | |||
13 | A' | 1259 | 1182 | 36.81 | |||
14 | A' | 1099 | 1032 | 2.33 | |||
15 | A' | 985 | 924 | 0.91 | |||
16 | A' | 911 | 855 | 5.77 | |||
17 | A' | 869 | 816 | 1.12 | |||
18 | A' | 623 | 584 | 3.80 | |||
19 | A' | 409 | 383 | 1.17 | |||
20 | A' | 382 | 358 | 0.17 | |||
21 | A' | 312 | 293 | 0.26 | |||
22 | A' | 295 | 277 | 0.90 | |||
23 | A" | 3191 | 2995 | 22.35 | |||
24 | A" | 3187 | 2991 | 5.00 | |||
25 | A" | 3164 | 2970 | 0.59 | |||
26 | A" | 3090 | 2901 | 13.98 | |||
27 | A" | 1562 | 1466 | 8.11 | |||
28 | A" | 1544 | 1449 | 0.42 | |||
29 | A" | 1537 | 1443 | 0.03 | |||
30 | A" | 1464 | 1374 | 11.26 | |||
31 | A" | 1303 | 1223 | 2.54 | |||
32 | A" | 1087 | 1020 | 0.09 | |||
33 | A" | 1002 | 941 | 0.01 | |||
34 | A" | 976 | 916 | 0.51 | |||
35 | A" | 415 | 390 | 0.57 | |||
36 | A" | 316 | 296 | 2.24 | |||
37 | A" | 294 | 276 | 0.03 | |||
38 | A" | 262 | 246 | 5.02 | |||
39 | A" | 207 | 195 | 14.86 |
A | B | C |
---|---|---|
0.14979 | 0.09980 | 0.09887 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.344 | -0.006 | 0.000 |
S2 | -1.500 | 0.089 | 0.000 |
C3 | 0.833 | 1.445 | 0.000 |
C4 | 0.833 | -0.729 | 1.257 |
C5 | 0.833 | -0.729 | -1.257 |
H6 | -1.715 | -1.240 | 0.000 |
H7 | 1.928 | 1.460 | 0.000 |
H8 | 0.482 | 1.979 | -0.888 |
H9 | 0.482 | 1.979 | 0.888 |
H10 | 1.929 | -0.750 | 1.271 |
H11 | 1.929 | -0.750 | -1.271 |
H12 | 0.482 | -0.223 | 2.160 |
H13 | 0.474 | -1.764 | 1.282 |
H14 | 0.482 | -0.223 | -2.160 |
H15 | 0.474 | -1.764 | -1.282 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8458 | 1.5315 | 1.5302 | 1.5302 | 2.3998 | 2.1590 | 2.1792 | 2.1792 | 2.1636 | 2.1636 | 2.1752 | 2.1791 | 2.1752 | 2.1791 | S2 | 1.8458 | 2.6978 | 2.7728 | 2.7728 | 1.3460 | 3.6918 | 2.8786 | 2.8786 | 3.7516 | 3.7516 | 2.9475 | 2.9954 | 2.9475 | 2.9954 | C3 | 1.5315 | 2.6978 | 2.5115 | 2.5115 | 3.7010 | 1.0954 | 1.0943 | 1.0943 | 2.7634 | 2.7634 | 2.7516 | 3.4738 | 2.7516 | 3.4738 | C4 | 1.5302 | 2.7728 | 2.5115 | 2.5138 | 2.8862 | 2.7523 | 3.4727 | 2.7555 | 1.0967 | 2.7552 | 1.0932 | 1.0950 | 3.4720 | 2.7645 | C5 | 1.5302 | 2.7728 | 2.5115 | 2.5138 | 2.8862 | 2.7523 | 2.7555 | 3.4727 | 2.7552 | 1.0967 | 3.4720 | 2.7645 | 1.0932 | 1.0950 | H6 | 2.3998 | 1.3460 | 3.7010 | 2.8862 | 2.8862 | 4.5345 | 3.9966 | 3.9966 | 3.8900 | 3.8900 | 3.2440 | 2.5905 | 3.2440 | 2.5905 | H7 | 2.1590 | 3.6918 | 1.0954 | 2.7523 | 2.7523 | 4.5345 | 1.7747 | 1.7747 | 2.5500 | 2.5500 | 3.0971 | 3.7618 | 3.0971 | 3.7618 | H8 | 2.1792 | 2.8786 | 1.0943 | 3.4727 | 2.7555 | 3.9966 | 1.7747 | 1.7768 | 3.7689 | 3.1128 | 3.7604 | 4.3262 | 2.5426 | 3.7632 | H9 | 2.1792 | 2.8786 | 1.0943 | 2.7555 | 3.4727 | 3.9966 | 1.7747 | 1.7768 | 3.1128 | 3.7689 | 2.5426 | 3.7632 | 3.7604 | 4.3262 | H10 | 2.1636 | 3.7516 | 2.7634 | 1.0967 | 2.7552 | 3.8900 | 2.5500 | 3.7689 | 3.1128 | 2.5413 | 1.7788 | 1.7728 | 3.7606 | 3.1075 | H11 | 2.1636 | 3.7516 | 2.7634 | 2.7552 | 1.0967 | 3.8900 | 2.5500 | 3.1128 | 3.7689 | 2.5413 | 3.7606 | 3.1075 | 1.7788 | 1.7728 | H12 | 2.1752 | 2.9475 | 2.7516 | 1.0932 | 3.4720 | 3.2440 | 3.0971 | 3.7604 | 2.5426 | 1.7788 | 3.7606 | 1.7736 | 4.3199 | 3.7707 | H13 | 2.1791 | 2.9954 | 3.4738 | 1.0950 | 2.7645 | 2.5905 | 3.7618 | 4.3262 | 3.7632 | 1.7728 | 3.1075 | 1.7736 | 3.7707 | 2.5632 | H14 | 2.1752 | 2.9475 | 2.7516 | 3.4720 | 1.0932 | 3.2440 | 3.0971 | 2.5426 | 3.7604 | 3.7606 | 1.7788 | 4.3199 | 3.7707 | 1.7736 | H15 | 2.1791 | 2.9954 | 3.4738 | 2.7645 | 1.0950 | 2.5905 | 3.7618 | 3.7632 | 4.3262 | 3.1075 | 1.7728 | 3.7707 | 2.5632 | 1.7736 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.247 | C1 | C3 | H7 | 109.430 | |
C1 | C3 | H8 | 111.093 | C1 | C3 | H9 | 111.093 | |
C1 | C4 | H10 | 109.802 | C1 | C4 | H12 | 110.922 | |
C1 | C4 | H13 | 111.126 | C1 | C5 | H11 | 109.802 | |
C1 | C5 | H14 | 110.922 | C1 | C5 | H15 | 111.126 | |
S2 | C1 | C3 | 105.659 | S2 | C1 | C4 | 110.088 | |
S2 | C1 | C5 | 110.088 | C3 | C1 | C4 | 110.228 | |
C3 | C1 | C5 | 110.228 | C4 | C1 | C5 | 110.448 | |
H7 | C3 | H8 | 108.291 | H7 | C3 | H9 | 108.291 | |
H8 | C3 | H9 | 108.558 | H10 | C4 | H12 | 108.637 | |
H10 | C4 | H13 | 107.972 | H11 | C5 | H14 | 108.637 | |
H11 | C5 | H15 | 107.972 | H12 | C4 | H13 | 108.293 | |
H14 | C5 | H15 | 108.293 |