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 | -553.906347 |
Energy at 298.15K | -553.917266 |
HF Energy | -553.906347 |
Nuclear repulsion energy | 244.416216 |
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' | 3161 | 3001 | 18.94 | |||
2 | A' | 3147 | 2988 | 18.87 | |||
3 | A' | 3135 | 2977 | 32.49 | |||
4 | A' | 3071 | 2916 | 14.13 | |||
5 | A' | 3062 | 2908 | 24.74 | |||
6 | A' | 2722 | 2584 | 15.88 | |||
7 | A' | 1577 | 1497 | 13.67 | |||
8 | A' | 1563 | 1484 | 15.06 | |||
9 | A' | 1548 | 1470 | 1.11 | |||
10 | A' | 1478 | 1404 | 3.91 | |||
11 | A' | 1449 | 1376 | 24.72 | |||
12 | A' | 1283 | 1218 | 1.85 | |||
13 | A' | 1240 | 1177 | 51.04 | |||
14 | A' | 1096 | 1041 | 2.24 | |||
15 | A' | 971 | 922 | 3.86 | |||
16 | A' | 911 | 866 | 3.90 | |||
17 | A' | 837 | 795 | 1.26 | |||
18 | A' | 600 | 569 | 4.27 | |||
19 | A' | 394 | 374 | 0.90 | |||
20 | A' | 372 | 353 | 0.39 | |||
21 | A' | 301 | 286 | 0.61 | |||
22 | A' | 284 | 270 | 0.60 | |||
23 | A" | 3159 | 3000 | 18.98 | |||
24 | A" | 3153 | 2994 | 3.88 | |||
25 | A" | 3130 | 2972 | 0.46 | |||
26 | A" | 3059 | 2905 | 13.05 | |||
27 | A" | 1566 | 1487 | 12.75 | |||
28 | A" | 1545 | 1467 | 0.74 | |||
29 | A" | 1537 | 1460 | 0.02 | |||
30 | A" | 1452 | 1379 | 21.22 | |||
31 | A" | 1270 | 1206 | 7.53 | |||
32 | A" | 1084 | 1029 | 0.01 | |||
33 | A" | 1011 | 960 | 0.02 | |||
34 | A" | 961 | 912 | 1.24 | |||
35 | A" | 402 | 382 | 0.33 | |||
36 | A" | 311 | 295 | 4.77 | |||
37 | A" | 287 | 273 | 0.14 | |||
38 | A" | 275 | 261 | 14.13 | |||
39 | A" | 236 | 224 | 5.19 |
A | B | C |
---|---|---|
0.14943 | 0.09934 | 0.09851 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.341 | -0.009 | 0.000 |
S2 | -1.503 | 0.088 | 0.000 |
C3 | 0.836 | 1.447 | 0.000 |
C4 | 0.836 | -0.730 | 1.261 |
C5 | 0.836 | -0.730 | -1.261 |
H6 | -1.716 | -1.241 | 0.000 |
H7 | 1.931 | 1.453 | 0.000 |
H8 | 0.483 | 1.977 | -0.891 |
H9 | 0.483 | 1.977 | 0.891 |
H10 | 1.933 | -0.739 | 1.272 |
H11 | 1.933 | -0.739 | -1.272 |
H12 | 0.475 | -0.222 | 2.159 |
H13 | 0.483 | -1.767 | 1.280 |
H14 | 0.475 | -0.222 | -2.159 |
H15 | 0.483 | -1.767 | -1.280 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8470 | 1.5378 | 1.5341 | 1.5341 | 2.3980 | 2.1601 | 2.1811 | 2.1811 | 2.1644 | 2.1644 | 2.1738 | 2.1791 | 2.1738 | 2.1791 | S2 | 1.8470 | 2.7052 | 2.7801 | 2.7801 | 1.3460 | 3.6960 | 2.8820 | 2.8820 | 3.7561 | 3.7561 | 2.9445 | 3.0040 | 2.9445 | 3.0040 | C3 | 1.5378 | 2.7052 | 2.5158 | 2.5158 | 3.7065 | 1.0957 | 1.0948 | 1.0948 | 2.7571 | 2.7571 | 2.7531 | 3.4774 | 2.7531 | 3.4774 | C4 | 1.5341 | 2.7801 | 2.5158 | 2.5211 | 2.8917 | 2.7487 | 3.4757 | 2.7550 | 1.0971 | 2.7600 | 1.0936 | 1.0954 | 3.4761 | 2.7662 | C5 | 1.5341 | 2.7801 | 2.5158 | 2.5211 | 2.8917 | 2.7487 | 2.7550 | 3.4757 | 2.7600 | 1.0971 | 3.4761 | 2.7662 | 1.0936 | 1.0954 | H6 | 2.3980 | 1.3460 | 3.7065 | 2.8917 | 2.8917 | 4.5346 | 3.9981 | 3.9981 | 3.8967 | 3.8967 | 3.2402 | 2.5982 | 3.2402 | 2.5982 | H7 | 2.1601 | 3.6960 | 1.0957 | 2.7487 | 2.7487 | 4.5346 | 1.7794 | 1.7794 | 2.5345 | 2.5345 | 3.0970 | 3.7554 | 3.0970 | 3.7554 | H8 | 2.1811 | 2.8820 | 1.0948 | 3.4757 | 2.7550 | 3.9981 | 1.7794 | 1.7812 | 3.7626 | 3.1025 | 3.7601 | 4.3275 | 2.5390 | 3.7642 | H9 | 2.1811 | 2.8820 | 1.0948 | 2.7550 | 3.4757 | 3.9981 | 1.7794 | 1.7812 | 3.1025 | 3.7626 | 2.5390 | 3.7642 | 3.7601 | 4.3275 | H10 | 2.1644 | 3.7561 | 2.7571 | 1.0971 | 2.7600 | 3.8967 | 2.5345 | 3.7626 | 3.1025 | 2.5442 | 1.7834 | 1.7770 | 3.7640 | 3.1095 | H11 | 2.1644 | 3.7561 | 2.7571 | 2.7600 | 1.0971 | 3.8967 | 2.5345 | 3.1025 | 3.7626 | 2.5442 | 3.7640 | 3.1095 | 1.7834 | 1.7770 | H12 | 2.1738 | 2.9445 | 2.7531 | 1.0936 | 3.4761 | 3.2402 | 3.0970 | 3.7601 | 2.5390 | 1.7834 | 3.7640 | 1.7777 | 4.3185 | 3.7698 | H13 | 2.1791 | 3.0040 | 3.4774 | 1.0954 | 2.7662 | 2.5982 | 3.7554 | 4.3275 | 3.7642 | 1.7770 | 3.1095 | 1.7777 | 3.7698 | 2.5592 | H14 | 2.1738 | 2.9445 | 2.7531 | 3.4761 | 1.0936 | 3.2402 | 3.0970 | 2.5390 | 3.7601 | 3.7640 | 1.7834 | 4.3185 | 3.7698 | 1.7777 | H15 | 2.1791 | 3.0040 | 3.4774 | 2.7662 | 1.0954 | 2.5982 | 3.7554 | 3.7642 | 4.3275 | 3.1095 | 1.7770 | 3.7698 | 2.5592 | 1.7777 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.089 | C1 | C3 | H7 | 109.067 | |
C1 | C3 | H8 | 110.771 | C1 | C3 | H9 | 110.771 | |
C1 | C4 | H10 | 109.563 | C1 | C4 | H12 | 110.516 | |
C1 | C4 | H13 | 110.824 | C1 | C5 | H11 | 109.563 | |
C1 | C5 | H14 | 110.516 | C1 | C5 | H15 | 110.824 | |
S2 | C1 | C3 | 105.751 | S2 | C1 | C4 | 110.278 | |
S2 | C1 | C5 | 110.278 | C3 | C1 | C4 | 109.964 | |
C3 | C1 | C5 | 109.964 | C4 | C1 | C5 | 110.504 | |
H7 | C3 | H8 | 108.650 | H7 | C3 | H9 | 108.650 | |
H8 | C3 | H9 | 108.879 | H10 | C4 | H12 | 108.993 | |
H10 | C4 | H13 | 108.291 | H11 | C5 | H14 | 108.993 | |
H11 | C5 | H15 | 108.291 | H12 | C4 | H13 | 108.600 | |
H14 | C5 | H15 | 108.600 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.341 | |||
2 | S | -0.047 | |||
3 | C | -0.590 | |||
4 | C | -0.573 | |||
5 | C | -0.573 | |||
6 | H | 0.130 | |||
7 | H | 0.221 | |||
8 | H | 0.229 | |||
9 | H | 0.229 | |||
10 | H | 0.214 | |||
11 | H | 0.214 | |||
12 | H | 0.231 | |||
13 | H | 0.212 | |||
14 | H | 0.231 | |||
15 | H | 0.212 |
x | y | z | Total | |
---|---|---|---|---|
1.686 | -0.873 | 0.000 | 1.898 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.301 | 0.161 | 0.000 |
y | 0.161 | 8.025 | 0.000 |
z | 0.000 | 0.000 | 7.204 |
<r2> | 164.962 |
---|---|
(<r2>)1/2 | 12.844 |