Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -548.397622 |
Energy at 298.15K | -548.407856 |
HF Energy | -548.397622 |
Nuclear repulsion energy | 243.732650 |
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' | 3466 | 3104 | 0.29 | |||
2 | A' | 3464 | 3102 | 0.14 | |||
3 | A' | 3453 | 3092 | 0.95 | |||
4 | A' | 3293 | 2948 | 1.00 | |||
5 | A' | 3284 | 2941 | 1.60 | |||
6 | A' | 2940 | 2633 | 24.06 | |||
7 | A' | 1648 | 1476 | 8.37 | |||
8 | A' | 1643 | 1471 | 7.90 | |||
9 | A' | 1634 | 1463 | 1.22 | |||
10 | A' | 1536 | 1375 | 1.10 | |||
11 | A' | 1514 | 1356 | 9.05 | |||
12 | A' | 1364 | 1221 | 5.03 | |||
13 | A' | 1318 | 1181 | 49.02 | |||
14 | A' | 1125 | 1007 | 3.92 | |||
15 | A' | 1018 | 912 | 6.44 | |||
16 | A' | 992 | 888 | 1.00 | |||
17 | A' | 914 | 818 | 0.37 | |||
18 | A' | 673 | 603 | 0.07 | |||
19 | A' | 383 | 343 | 0.38 | |||
20 | A' | 362 | 324 | 0.32 | |||
21 | A' | 282 | 252 | 0.71 | |||
22 | A' | 249 | 223 | 0.12 | |||
23 | A" | 3467 | 3105 | 0.13 | |||
24 | A" | 3464 | 3102 | 0.01 | |||
25 | A" | 3452 | 3091 | 0.01 | |||
26 | A" | 3284 | 2941 | 1.03 | |||
27 | A" | 1644 | 1472 | 5.58 | |||
28 | A" | 1633 | 1462 | 0.34 | |||
29 | A" | 1630 | 1459 | 0.07 | |||
30 | A" | 1513 | 1354 | 7.80 | |||
31 | A" | 1336 | 1196 | 18.64 | |||
32 | A" | 1106 | 991 | 0.01 | |||
33 | A" | 1030 | 923 | 0.00 | |||
34 | A" | 1001 | 896 | 2.36 | |||
35 | A" | 391 | 350 | 0.11 | |||
36 | A" | 297 | 266 | 3.96 | |||
37 | A" | 249 | 223 | 0.04 | |||
38 | A" | 229 | 205 | 5.51 | |||
39 | A" | 207 | 186 | 6.82 |
A | B | C |
---|---|---|
0.14841 | 0.09905 | 0.09798 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.323 | -0.001 | 0.000 |
S2 | -1.507 | 0.086 | 0.000 |
C3 | 0.839 | 1.455 | 0.000 |
C4 | 0.839 | -0.732 | 1.262 |
C5 | 0.839 | -0.732 | -1.262 |
H6 | -1.651 | -1.272 | 0.000 |
H7 | 1.940 | 1.462 | 0.000 |
H8 | 0.485 | 1.990 | -0.894 |
H9 | 0.485 | 1.990 | 0.894 |
H10 | 1.941 | -0.745 | 1.267 |
H11 | 1.941 | -0.745 | -1.267 |
H12 | 0.489 | -0.223 | 2.172 |
H13 | 0.481 | -1.773 | 1.280 |
H14 | 0.489 | -0.223 | -2.172 |
H15 | 0.481 | -1.773 | -1.280 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8320 | 1.5446 | 1.5470 | 1.5470 | 2.3476 | 2.1804 | 2.1885 | 2.1885 | 2.1858 | 2.1858 | 2.1901 | 2.1917 | 2.1901 | 2.1917 | S2 | 1.8320 | 2.7168 | 2.7867 | 2.7867 | 1.3648 | 3.7116 | 2.8976 | 2.8976 | 3.7662 | 3.7662 | 2.9664 | 3.0073 | 2.9664 | 3.0073 | C3 | 1.5446 | 2.7168 | 2.5247 | 2.5247 | 3.6927 | 1.1007 | 1.1006 | 1.1006 | 2.7675 | 2.7675 | 2.7674 | 3.4908 | 2.7674 | 3.4908 | C4 | 1.5470 | 2.7867 | 2.5247 | 2.5233 | 2.8434 | 2.7597 | 3.4904 | 2.7695 | 1.1016 | 2.7584 | 1.1004 | 1.1011 | 3.4891 | 2.7698 | C5 | 1.5470 | 2.7867 | 2.5247 | 2.5233 | 2.8434 | 2.7597 | 2.7695 | 3.4904 | 2.7584 | 1.1016 | 3.4891 | 2.7698 | 1.1004 | 1.1011 | H6 | 2.3476 | 1.3648 | 3.6927 | 2.8434 | 2.8434 | 4.5130 | 4.0003 | 4.0003 | 3.8451 | 3.8451 | 3.2247 | 2.5365 | 3.2247 | 2.5365 | H7 | 2.1804 | 3.7116 | 1.1007 | 2.7597 | 2.7597 | 4.5130 | 1.7874 | 1.7874 | 2.5448 | 2.5448 | 3.1087 | 3.7724 | 3.1087 | 3.7724 | H8 | 2.1885 | 2.8976 | 1.1006 | 3.4904 | 2.7695 | 4.0003 | 1.7874 | 1.7883 | 3.7778 | 3.1207 | 3.7820 | 4.3459 | 2.5561 | 3.7828 | H9 | 2.1885 | 2.8976 | 1.1006 | 2.7695 | 3.4904 | 4.0003 | 1.7874 | 1.7883 | 3.1207 | 3.7778 | 2.5561 | 3.7828 | 3.7820 | 4.3459 | H10 | 2.1858 | 3.7662 | 2.7675 | 1.1016 | 2.7584 | 3.8451 | 2.5448 | 3.7778 | 3.1207 | 2.5345 | 1.7885 | 1.7857 | 3.7697 | 3.1107 | H11 | 2.1858 | 3.7662 | 2.7675 | 2.7584 | 1.1016 | 3.8451 | 2.5448 | 3.1207 | 3.7778 | 2.5345 | 3.7697 | 3.1107 | 1.7885 | 1.7857 | H12 | 2.1901 | 2.9664 | 2.7674 | 1.1004 | 3.4891 | 3.2247 | 3.1087 | 3.7820 | 2.5561 | 1.7885 | 3.7697 | 1.7882 | 4.3448 | 3.7841 | H13 | 2.1917 | 3.0073 | 3.4908 | 1.1011 | 2.7698 | 2.5365 | 3.7724 | 4.3459 | 3.7828 | 1.7857 | 3.1107 | 1.7882 | 3.7841 | 2.5598 | H14 | 2.1901 | 2.9664 | 2.7674 | 3.4891 | 1.1004 | 3.2247 | 3.1087 | 2.5561 | 3.7820 | 3.7697 | 1.7885 | 4.3448 | 3.7841 | 1.7882 | H15 | 2.1917 | 3.0073 | 3.4908 | 2.7698 | 1.1011 | 2.5365 | 3.7724 | 3.7828 | 4.3459 | 3.1107 | 1.7857 | 3.7841 | 2.5598 | 1.7882 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 93.352 | C1 | C3 | H7 | 109.891 | |
C1 | C3 | H8 | 110.531 | C1 | C3 | H9 | 110.531 | |
C1 | C4 | H10 | 110.096 | C1 | C4 | H12 | 110.508 | |
C1 | C4 | H13 | 110.585 | C1 | C5 | H11 | 110.096 | |
C1 | C5 | H14 | 110.508 | C1 | C5 | H15 | 110.585 | |
S2 | C1 | C3 | 106.831 | S2 | C1 | C4 | 110.841 | |
S2 | C1 | C5 | 110.841 | C3 | C1 | C4 | 109.500 | |
C3 | C1 | C5 | 109.500 | C4 | C1 | C5 | 109.287 | |
H7 | C3 | H8 | 108.583 | H7 | C3 | H9 | 108.583 | |
H8 | C3 | H9 | 108.667 | H10 | C4 | H12 | 108.633 | |
H10 | C4 | H13 | 108.321 | H11 | C5 | H14 | 108.633 | |
H11 | C5 | H15 | 108.321 | H12 | C4 | H13 | 108.637 | |
H14 | C5 | H15 | 108.637 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.049 | |||
2 | S | 0.046 | |||
3 | C | -0.276 | |||
4 | C | -0.276 | |||
5 | C | -0.276 | |||
6 | H | 0.000 | |||
7 | H | 0.093 | |||
8 | H | 0.095 | |||
9 | H | 0.095 | |||
10 | H | 0.091 | |||
11 | H | 0.091 | |||
12 | H | 0.095 | |||
13 | H | 0.088 | |||
14 | H | 0.095 | |||
15 | H | 0.088 |
x | y | z | Total | |
---|---|---|---|---|
0.813 | -0.700 | 0.000 | 1.072 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.878 | 0.233 | 0.000 |
y | 0.233 | 4.308 | 0.000 |
z | 0.000 | 0.000 | 3.368 |
<r2> | 163.064 |
---|---|
(<r2>)1/2 | 12.770 |