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 | -591.169283 |
Energy at 298.15K | -591.175385 |
HF Energy | -590.359385 |
Nuclear repulsion energy | 271.065455 |
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 | 3289 | 3133 | 1.21 | |||
2 | A | 3260 | 3105 | 3.16 | |||
3 | A | 3243 | 3089 | 5.61 | |||
4 | A | 3187 | 3035 | 8.69 | |||
5 | A | 3079 | 2933 | 28.72 | |||
6 | A | 1577 | 1502 | 0.91 | |||
7 | A | 1492 | 1421 | 1.31 | |||
8 | A | 1490 | 1419 | 11.15 | |||
9 | A | 1409 | 1343 | 0.32 | |||
10 | A | 1388 | 1322 | 1.17 | |||
11 | A | 1252 | 1192 | 13.00 | |||
12 | A | 1212 | 1155 | 10.33 | |||
13 | A | 1088 | 1037 | 3.28 | |||
14 | A | 1069 | 1018 | 3.15 | |||
15 | A | 991 | 944 | 1.67 | |||
16 | A | 874 | 833 | 11.93 | |||
17 | A | 761 | 725 | 0.02 | |||
18 | A | 685 | 653 | 1.56 | |||
19 | A | 551 | 525 | 0.82 | |||
20 | A | 301 | 287 | 0.66 | |||
21 | A | 3167 | 3017 | 11.32 | |||
22 | A | 1475 | 1405 | 7.73 | |||
23 | A | 1051 | 1001 | 0.33 | |||
24 | A | 871 | 830 | 0.17 | |||
25 | A | 812 | 773 | 13.44 | |||
26 | A | 694 | 661 | 59.29 | |||
27 | A | 556 | 529 | 0.27 | |||
28 | A | 463 | 441 | 6.07 | |||
29 | A | 227 | 216 | 2.71 | |||
30 | A | 82 | 78 | 0.21 |
A | B | C |
---|---|---|
0.17341 | 0.10278 | 0.06533 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.394 | -1.584 | 0.000 |
C2 | -1.443 | -1.046 | 0.000 |
H3 | -2.164 | 1.069 | 0.000 |
C4 | -1.318 | 0.376 | 0.000 |
C5 | 0.000 | 0.814 | 0.000 |
H6 | -0.004 | -2.754 | 0.000 |
C7 | -0.211 | -1.682 | 0.000 |
S8 | 1.089 | -0.543 | 0.000 |
H9 | -0.341 | 2.926 | 0.000 |
H10 | 1.126 | 2.442 | 0.891 |
H11 | 1.126 | 2.442 | -0.891 |
C12 | 0.512 | 2.229 | 0.000 |
H1 | C2 | H3 | C4 | C5 | H6 | C7 | S8 | H9 | H10 | H11 | C12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0930 | 2.6634 | 2.2361 | 3.3889 | 2.6605 | 2.1848 | 3.6349 | 4.9556 | 5.4213 | 5.4213 | 4.7939 | C2 | 1.0930 | 2.2348 | 1.4273 | 2.3542 | 2.2328 | 1.3861 | 2.5808 | 4.1220 | 4.4220 | 4.4220 | 3.8136 | H3 | 2.6634 | 2.2348 | 1.0939 | 2.1792 | 4.3908 | 3.3741 | 3.6303 | 2.6023 | 3.6744 | 3.6744 | 2.9163 | C4 | 2.2361 | 1.4273 | 1.0939 | 1.3891 | 3.3941 | 2.3369 | 2.5760 | 2.7309 | 3.3216 | 3.3216 | 2.6040 | C5 | 3.3889 | 2.3542 | 2.1792 | 1.3891 | 3.5680 | 2.5056 | 1.7398 | 2.1392 | 2.1702 | 2.1702 | 1.5041 | H6 | 2.6605 | 2.2328 | 4.3908 | 3.3941 | 3.5680 | 1.0911 | 2.4661 | 5.6898 | 5.3909 | 5.3909 | 5.0090 | C7 | 2.1848 | 1.3861 | 3.3741 | 2.3369 | 2.5056 | 1.0911 | 1.7287 | 4.6103 | 4.4260 | 4.4260 | 3.9774 | S8 | 3.6349 | 2.5808 | 3.6303 | 2.5760 | 1.7398 | 2.4661 | 1.7287 | 3.7521 | 3.1150 | 3.1150 | 2.8310 | H9 | 4.9556 | 4.1220 | 2.6023 | 2.7309 | 2.1392 | 5.6898 | 4.6103 | 3.7521 | 1.7835 | 1.7835 | 1.1017 | H10 | 5.4213 | 4.4220 | 3.6744 | 3.3216 | 2.1702 | 5.3909 | 4.4260 | 3.1150 | 1.7835 | 1.7828 | 1.1031 | H11 | 5.4213 | 4.4220 | 3.6744 | 3.3216 | 2.1702 | 5.3909 | 4.4260 | 3.1150 | 1.7835 | 1.7828 | 1.1031 | C12 | 4.7939 | 3.8136 | 2.9163 | 2.6040 | 1.5041 | 5.0090 | 3.9774 | 2.8310 | 1.1017 | 1.1031 | 1.1031 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 124.515 | H1 | C2 | C7 | 123.164 | |
C2 | C4 | H3 | 124.316 | C2 | C4 | C5 | 113.408 | |
C2 | C7 | H6 | 128.272 | C2 | C7 | S8 | 111.431 | |
H3 | C4 | C5 | 122.275 | C4 | C2 | C7 | 112.321 | |
C4 | C5 | S8 | 110.334 | C4 | C5 | C12 | 128.284 | |
C5 | S8 | C7 | 92.506 | C5 | C12 | H9 | 109.387 | |
C5 | C12 | H10 | 111.767 | C5 | C12 | H11 | 111.767 | |
H6 | C7 | S8 | 120.297 | S8 | C5 | C12 | 121.382 | |
H9 | C12 | H10 | 107.978 | H9 | C12 | H11 | 107.978 | |
H10 | C12 | H11 | 107.817 |