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 | -624.431515 |
Energy at 298.15K | -624.437945 |
Nuclear repulsion energy | 284.055614 |
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' | 3338 | 3109 | 0.65 | |||
2 | A' | 3315 | 3089 | 2.62 | |||
3 | A' | 3225 | 3004 | 9.42 | |||
4 | A' | 1752 | 1633 | 4.10 | |||
5 | A' | 1502 | 1400 | 31.51 | |||
6 | A' | 1351 | 1258 | 8.45 | |||
7 | A' | 1124 | 1047 | 66.67 | |||
8 | A' | 1080 | 1006 | 1.11 | |||
9 | A' | 1051 | 979 | 12.45 | |||
10 | A' | 806 | 751 | 7.23 | |||
11 | A' | 754 | 702 | 86.59 | |||
12 | A' | 617 | 575 | 0.02 | |||
13 | A' | 510 | 475 | 1.47 | |||
14 | A' | 322 | 300 | 7.69 | |||
15 | A' | 236 | 220 | 3.81 | |||
16 | A' | 105 | 98 | 0.78 | |||
17 | A" | 3336 | 3108 | 3.10 | |||
18 | A" | 3314 | 3087 | 2.08 | |||
19 | A" | 3223 | 3003 | 8.18 | |||
20 | A" | 1742 | 1623 | 11.25 | |||
21 | A" | 1498 | 1395 | 6.80 | |||
22 | A" | 1331 | 1240 | 34.93 | |||
23 | A" | 1119 | 1043 | 45.40 | |||
24 | A" | 1071 | 997 | 9.87 | |||
25 | A" | 1048 | 976 | 18.44 | |||
26 | A" | 655 | 610 | 25.22 | |||
27 | A" | 619 | 577 | 0.73 | |||
28 | A" | 472 | 440 | 2.08 | |||
29 | A" | 294 | 274 | 17.13 | |||
30 | A" | 169 | 158 | 0.95 |
A | B | C |
---|---|---|
0.14794 | 0.07516 | 0.06910 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.599 | -0.626 | 0.000 |
O2 | 1.317 | 0.869 | 0.000 |
C3 | -0.633 | -0.508 | 1.394 |
C4 | -0.633 | -0.508 | -1.394 |
C5 | -0.633 | 0.625 | 2.065 |
C6 | -0.633 | 0.625 | -2.065 |
H7 | -1.241 | -1.381 | 1.561 |
H8 | -1.241 | -1.381 | -1.561 |
H9 | -1.289 | 0.806 | 2.904 |
H10 | -1.289 | 0.806 | -2.904 |
H11 | 0.059 | 1.402 | 1.760 |
H12 | 0.059 | 1.402 | -1.760 |
S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.6584 | 1.8642 | 1.8642 | 2.7112 | 2.7112 | 2.5287 | 2.5287 | 3.7479 | 3.7479 | 2.7390 | 2.7390 | O2 | 1.6584 | 2.7640 | 2.7640 | 2.8508 | 2.8508 | 3.7474 | 3.7474 | 3.9020 | 3.9020 | 2.2279 | 2.2279 | C3 | 1.8642 | 2.7640 | 2.7878 | 1.3170 | 3.6401 | 1.0773 | 3.1409 | 2.1058 | 4.5415 | 2.0636 | 3.7512 | C4 | 1.8642 | 2.7640 | 2.7878 | 3.6401 | 1.3170 | 3.1409 | 1.0773 | 4.5415 | 2.1058 | 3.7512 | 2.0636 | C5 | 2.7112 | 2.8508 | 1.3170 | 3.6401 | 4.1307 | 2.1561 | 4.1888 | 1.0797 | 5.0155 | 1.0839 | 3.9642 | C6 | 2.7112 | 2.8508 | 3.6401 | 1.3170 | 4.1307 | 4.1888 | 2.1561 | 5.0155 | 1.0797 | 3.9642 | 1.0839 | H7 | 2.5287 | 3.7474 | 1.0773 | 3.1409 | 2.1561 | 4.1888 | 3.1224 | 2.5661 | 4.9718 | 3.0778 | 4.5236 | H8 | 2.5287 | 3.7474 | 3.1409 | 1.0773 | 4.1888 | 2.1561 | 3.1224 | 4.9718 | 2.5661 | 4.5236 | 3.0778 | H9 | 3.7479 | 3.9020 | 2.1058 | 4.5415 | 1.0797 | 5.0155 | 2.5661 | 4.9718 | 5.8076 | 1.8656 | 4.8911 | H10 | 3.7479 | 3.9020 | 4.5415 | 2.1058 | 5.0155 | 1.0797 | 4.9718 | 2.5661 | 5.8076 | 4.8911 | 1.8656 | H11 | 2.7390 | 2.2279 | 2.0636 | 3.7512 | 1.0839 | 3.9642 | 3.0778 | 4.5236 | 1.8656 | 4.8911 | 3.5199 | H12 | 2.7390 | 2.2279 | 3.7512 | 2.0636 | 3.9642 | 1.0839 | 4.5236 | 3.0778 | 4.8911 | 1.8656 | 3.5199 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 115.848 | S1 | C3 | H7 | 115.966 | |
S1 | C4 | C6 | 115.848 | S1 | C4 | H8 | 115.966 | |
O2 | S1 | C3 | 103.216 | O2 | S1 | C4 | 103.216 | |
C3 | S1 | C4 | 96.786 | C3 | C5 | H9 | 122.655 | |
C3 | C5 | H11 | 118.198 | C4 | C6 | H10 | 122.655 | |
C4 | C6 | H12 | 118.198 | C5 | C3 | H7 | 128.174 | |
C6 | C4 | H8 | 128.174 | H9 | C5 | H11 | 119.147 | |
H10 | C6 | H12 | 119.147 |