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 | -556.661599 |
Energy at 298.15K | |
HF Energy | -556.661599 |
Nuclear repulsion energy | 221.938690 |
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 | 2994 | 40.61 | |||
2 | A' | 3059 | 2950 | 37.75 | |||
3 | A' | 3034 | 2925 | 47.52 | |||
4 | A' | 3029 | 2921 | 18.30 | |||
5 | A' | 3019 | 2911 | 14.91 | |||
6 | A' | 2685 | 2589 | 16.99 | |||
7 | A' | 1516 | 1462 | 6.55 | |||
8 | A' | 1504 | 1450 | 1.62 | |||
9 | A' | 1496 | 1443 | 2.15 | |||
10 | A' | 1492 | 1439 | 0.98 | |||
11 | A' | 1420 | 1369 | 2.46 | |||
12 | A' | 1402 | 1351 | 5.71 | |||
13 | A' | 1345 | 1297 | 10.87 | |||
14 | A' | 1263 | 1218 | 28.62 | |||
15 | A' | 1133 | 1093 | 1.88 | |||
16 | A' | 1067 | 1029 | 0.67 | |||
17 | A' | 1031 | 994 | 0.26 | |||
18 | A' | 928 | 894 | 2.36 | |||
19 | A' | 850 | 820 | 1.37 | |||
20 | A' | 734 | 708 | 4.33 | |||
21 | A' | 391 | 377 | 0.98 | |||
22 | A' | 319 | 308 | 1.10 | |||
23 | A' | 154 | 149 | 1.54 | |||
24 | A" | 3114 | 3002 | 31.65 | |||
25 | A" | 3101 | 2990 | 45.70 | |||
26 | A" | 3070 | 2960 | 18.02 | |||
27 | A" | 3046 | 2937 | 3.93 | |||
28 | A" | 1505 | 1452 | 8.78 | |||
29 | A" | 1335 | 1287 | 0.32 | |||
30 | A" | 1309 | 1263 | 1.07 | |||
31 | A" | 1232 | 1188 | 0.61 | |||
32 | A" | 1080 | 1042 | 1.31 | |||
33 | A" | 931 | 898 | 1.71 | |||
34 | A" | 797 | 768 | 0.05 | |||
35 | A" | 744 | 717 | 3.39 | |||
36 | A" | 248 | 239 | 0.01 | |||
37 | A" | 183 | 176 | 16.98 | |||
38 | A" | 113 | 109 | 0.96 | |||
39 | A" | 97 | 93 | 3.45 |
A | B | C |
---|---|---|
0.53157 | 0.04381 | 0.04173 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.387 | -1.872 | 0.000 |
C2 | -0.237 | -0.987 | 0.000 |
C3 | 0.000 | 0.525 | 0.000 |
C4 | -1.311 | 1.326 | 0.000 |
C5 | -1.083 | 2.842 | 0.000 |
H6 | 0.891 | -3.126 | 0.000 |
H7 | -0.803 | -1.283 | 0.888 |
H8 | -0.803 | -1.283 | -0.888 |
H9 | 0.596 | 0.800 | -0.880 |
H10 | 0.596 | 0.800 | 0.880 |
H11 | -1.907 | 1.046 | 0.879 |
H12 | -1.907 | 1.046 | -0.879 |
H13 | -2.033 | 3.387 | 0.000 |
H14 | -0.518 | 3.158 | 0.885 |
H15 | -0.518 | 3.158 | -0.885 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8487 | 2.7692 | 4.1833 | 5.3214 | 1.3486 | 2.4353 | 2.4353 | 2.9219 | 2.9219 | 4.4874 | 4.4874 | 6.2723 | 5.4503 | 5.4503 | C2 | 1.8487 | 1.5307 | 2.5501 | 3.9214 | 2.4181 | 1.0942 | 1.0942 | 2.1591 | 2.1591 | 2.7744 | 2.7744 | 4.7279 | 4.2475 | 4.2475 | C3 | 2.7692 | 1.5307 | 1.5358 | 2.5573 | 3.7585 | 2.1687 | 2.1687 | 1.0981 | 1.0981 | 2.1638 | 2.1638 | 3.5098 | 2.8251 | 2.8251 | C4 | 4.1833 | 2.5501 | 1.5358 | 1.5331 | 4.9667 | 2.8022 | 2.8022 | 2.1651 | 2.1651 | 1.0986 | 1.0986 | 2.1833 | 2.1834 | 2.1834 | C5 | 5.3214 | 3.9214 | 2.5573 | 1.5331 | 6.2860 | 4.2287 | 4.2287 | 2.7864 | 2.7864 | 2.1629 | 2.1629 | 1.0952 | 1.0962 | 1.0962 | H6 | 1.3486 | 2.4181 | 3.7585 | 4.9667 | 6.2860 | 2.6565 | 2.6565 | 4.0342 | 4.0342 | 5.1001 | 5.1001 | 7.1387 | 6.5003 | 6.5003 | H7 | 2.4353 | 1.0942 | 2.1687 | 2.8022 | 4.2287 | 2.6565 | 1.7764 | 3.0698 | 2.5092 | 2.5775 | 3.1251 | 4.9094 | 4.4498 | 4.7900 | H8 | 2.4353 | 1.0942 | 2.1687 | 2.8022 | 4.2287 | 2.6565 | 1.7764 | 2.5092 | 3.0698 | 3.1251 | 2.5775 | 4.9094 | 4.7900 | 4.4498 | H9 | 2.9219 | 2.1591 | 1.0981 | 2.1651 | 2.7864 | 4.0342 | 3.0698 | 2.5092 | 1.7606 | 3.0698 | 2.5157 | 3.7918 | 3.1489 | 2.6078 | H10 | 2.9219 | 2.1591 | 1.0981 | 2.1651 | 2.7864 | 4.0342 | 2.5092 | 3.0698 | 1.7606 | 2.5157 | 3.0698 | 3.7918 | 2.6078 | 3.1489 | H11 | 4.4874 | 2.7744 | 2.1638 | 1.0986 | 2.1629 | 5.1001 | 2.5775 | 3.1251 | 3.0698 | 2.5157 | 1.7578 | 2.5029 | 2.5280 | 3.0824 | H12 | 4.4874 | 2.7744 | 2.1638 | 1.0986 | 2.1629 | 5.1001 | 3.1251 | 2.5775 | 2.5157 | 3.0698 | 1.7578 | 2.5029 | 3.0824 | 2.5280 | H13 | 6.2723 | 4.7279 | 3.5098 | 2.1833 | 1.0952 | 7.1387 | 4.9094 | 4.9094 | 3.7918 | 3.7918 | 2.5029 | 2.5029 | 1.7696 | 1.7696 | H14 | 5.4503 | 4.2475 | 2.8251 | 2.1834 | 1.0962 | 6.5003 | 4.4498 | 4.7900 | 3.1489 | 2.6078 | 2.5280 | 3.0824 | 1.7696 | 1.7695 | H15 | 5.4503 | 4.2475 | 2.8251 | 2.1834 | 1.0962 | 6.5003 | 4.7900 | 4.4498 | 2.6078 | 3.1489 | 3.0824 | 2.5280 | 1.7696 | 1.7695 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.699 | S1 | C2 | H7 | 108.977 | |
S1 | C2 | H8 | 108.977 | C2 | S1 | H6 | 97.035 | |
C2 | C3 | C4 | 112.529 | C2 | C3 | H9 | 109.331 | |
C2 | C3 | H10 | 109.331 | C3 | C2 | H7 | 110.311 | |
C3 | C2 | H8 | 110.311 | C3 | C4 | C5 | 112.874 | |
C3 | C4 | H11 | 109.315 | C3 | C4 | H12 | 109.315 | |
C4 | C3 | H9 | 109.447 | C4 | C3 | H10 | 109.447 | |
C4 | C5 | H13 | 111.246 | C4 | C5 | H14 | 111.190 | |
C4 | C5 | H15 | 111.190 | C5 | C4 | H11 | 109.430 | |
C5 | C4 | H12 | 109.430 | H7 | C2 | H8 | 108.531 | |
H9 | C3 | H10 | 106.577 | H11 | C4 | H12 | 106.260 | |
H13 | C5 | H14 | 107.708 | H13 | C5 | H15 | 107.708 | |
H14 | C5 | H15 | 107.622 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.079 | |||
2 | C | -0.499 | |||
3 | C | -0.123 | |||
4 | C | -0.146 | |||
5 | C | -0.587 | |||
6 | H | 0.058 | |||
7 | H | 0.175 | |||
8 | H | 0.175 | |||
9 | H | 0.152 | |||
10 | H | 0.152 | |||
11 | H | 0.139 | |||
12 | H | 0.139 | |||
13 | H | 0.147 | |||
14 | H | 0.147 | |||
15 | H | 0.147 |
x | y | z | Total | |
---|---|---|---|---|
-1.860 | 0.247 | 0.000 | 1.877 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.159 | -1.561 | 0.000 |
y | -1.561 | 11.624 | 0.000 |
z | 0.000 | 0.000 | 8.704 |
<r2> | 266.214 |
---|---|
(<r2>)1/2 | 16.316 |