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 | -556.237455 |
Energy at 298.15K | |
HF Energy | -556.237455 |
Nuclear repulsion energy | 221.368554 |
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' | 3053 | 3036 | 28.68 | |||
2 | A' | 2978 | 2961 | 39.45 | |||
3 | A' | 2968 | 2951 | 33.37 | |||
4 | A' | 2959 | 2942 | 26.60 | |||
5 | A' | 2952 | 2935 | 5.65 | |||
6 | A' | 2612 | 2597 | 9.85 | |||
7 | A' | 1435 | 1427 | 4.08 | |||
8 | A' | 1422 | 1414 | 0.61 | |||
9 | A' | 1414 | 1405 | 1.45 | |||
10 | A' | 1410 | 1402 | 0.25 | |||
11 | A' | 1349 | 1341 | 1.73 | |||
12 | A' | 1340 | 1332 | 4.90 | |||
13 | A' | 1276 | 1269 | 4.23 | |||
14 | A' | 1188 | 1181 | 25.91 | |||
15 | A' | 1101 | 1095 | 1.02 | |||
16 | A' | 1061 | 1055 | 0.32 | |||
17 | A' | 1024 | 1018 | 0.22 | |||
18 | A' | 901 | 896 | 2.22 | |||
19 | A' | 824 | 820 | 0.95 | |||
20 | A' | 727 | 723 | 3.95 | |||
21 | A' | 381 | 379 | 0.66 | |||
22 | A' | 311 | 309 | 0.85 | |||
23 | A' | 148 | 147 | 1.18 | |||
24 | A" | 3046 | 3029 | 48.68 | |||
25 | A" | 3038 | 3020 | 17.96 | |||
26 | A" | 3005 | 2987 | 17.07 | |||
27 | A" | 2983 | 2966 | 1.81 | |||
28 | A" | 1421 | 1413 | 6.74 | |||
29 | A" | 1279 | 1272 | 0.26 | |||
30 | A" | 1253 | 1246 | 0.55 | |||
31 | A" | 1176 | 1169 | 0.78 | |||
32 | A" | 1025 | 1019 | 0.81 | |||
33 | A" | 890 | 885 | 1.97 | |||
34 | A" | 768 | 764 | 0.01 | |||
35 | A" | 729 | 725 | 4.73 | |||
36 | A" | 250 | 248 | 0.00 | |||
37 | A" | 176 | 175 | 14.15 | |||
38 | A" | 112 | 112 | 1.64 | |||
39 | A" | 97 | 97 | 3.32 |
A | B | C |
---|---|---|
0.52374 | 0.04385 | 0.04175 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.379 | -1.875 | 0.000 |
C2 | -0.244 | -0.988 | 0.000 |
C3 | 0.000 | 0.523 | 0.000 |
C4 | -1.303 | 1.333 | 0.000 |
C5 | -1.066 | 2.846 | 0.000 |
H6 | 0.863 | -3.141 | 0.000 |
H7 | -0.821 | -1.287 | 0.899 |
H8 | -0.821 | -1.287 | -0.899 |
H9 | 0.609 | 0.796 | -0.890 |
H10 | 0.609 | 0.796 | 0.890 |
H11 | -1.911 | 1.050 | 0.888 |
H12 | -1.911 | 1.050 | -0.888 |
H13 | -2.021 | 3.407 | 0.000 |
H14 | -0.490 | 3.163 | 0.894 |
H15 | -0.490 | 3.163 | -0.894 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8496 | 2.7653 | 4.1812 | 5.3156 | 1.3670 | 2.4482 | 2.4482 | 2.9182 | 2.9182 | 4.4908 | 4.4908 | 6.2817 | 5.4471 | 5.4471 | C2 | 1.8496 | 1.5299 | 2.5510 | 3.9205 | 2.4211 | 1.1096 | 1.1096 | 2.1686 | 2.1686 | 2.7787 | 2.7787 | 4.7408 | 4.2534 | 4.2534 | C3 | 2.7653 | 1.5299 | 1.5347 | 2.5559 | 3.7635 | 2.1813 | 2.1813 | 1.1127 | 1.1127 | 2.1726 | 2.1726 | 3.5225 | 2.8308 | 2.8308 | C4 | 4.1812 | 2.5510 | 1.5347 | 1.5312 | 4.9708 | 2.8120 | 2.8120 | 2.1768 | 2.1768 | 1.1129 | 1.1129 | 2.1951 | 2.1935 | 2.1935 | C5 | 5.3156 | 3.9205 | 2.5559 | 1.5312 | 6.2895 | 4.2367 | 4.2367 | 2.7926 | 2.7926 | 2.1743 | 2.1743 | 1.1085 | 1.1101 | 1.1101 | H6 | 1.3670 | 2.4211 | 3.7635 | 4.9708 | 6.2895 | 2.6611 | 2.6611 | 4.0441 | 4.0441 | 5.1040 | 5.1040 | 7.1553 | 6.5093 | 6.5093 | H7 | 2.4482 | 1.1096 | 2.1813 | 2.8120 | 4.2367 | 2.6611 | 1.7987 | 3.0964 | 2.5272 | 2.5792 | 3.1381 | 4.9284 | 4.4629 | 4.8098 | H8 | 2.4482 | 1.1096 | 2.1813 | 2.8120 | 4.2367 | 2.6611 | 1.7987 | 2.5272 | 3.0964 | 3.1381 | 2.5792 | 4.9284 | 4.8098 | 4.4629 | H9 | 2.9182 | 2.1686 | 1.1127 | 2.1768 | 2.7926 | 4.0441 | 3.0964 | 2.5272 | 1.7799 | 3.0952 | 2.5334 | 3.8120 | 3.1615 | 2.6100 | H10 | 2.9182 | 2.1686 | 1.1127 | 2.1768 | 2.7926 | 4.0441 | 2.5272 | 3.0964 | 1.7799 | 2.5334 | 3.0952 | 3.8120 | 2.6100 | 3.1615 | H11 | 4.4908 | 2.7787 | 2.1726 | 1.1129 | 2.1743 | 5.1040 | 2.5792 | 3.1381 | 3.0952 | 2.5334 | 1.7765 | 2.5214 | 2.5468 | 3.1086 | H12 | 4.4908 | 2.7787 | 2.1726 | 1.1129 | 2.1743 | 5.1040 | 3.1381 | 2.5792 | 2.5334 | 3.0952 | 1.7765 | 2.5214 | 3.1086 | 2.5468 | H13 | 6.2817 | 4.7408 | 3.5225 | 2.1951 | 1.1085 | 7.1553 | 4.9284 | 4.9284 | 3.8120 | 3.8120 | 2.5214 | 2.5214 | 1.7902 | 1.7902 | H14 | 5.4471 | 4.2534 | 2.8308 | 2.1935 | 1.1101 | 6.5093 | 4.4629 | 4.8098 | 3.1615 | 2.6100 | 2.5468 | 3.1086 | 1.7902 | 1.7885 | H15 | 5.4471 | 4.2534 | 2.8308 | 2.1935 | 1.1101 | 6.5093 | 4.8098 | 4.4629 | 2.6100 | 3.1615 | 3.1086 | 2.5468 | 1.7902 | 1.7885 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.461 | S1 | C2 | H7 | 109.074 | |
S1 | C2 | H8 | 109.074 | C2 | S1 | H6 | 96.498 | |
C2 | C3 | C4 | 112.693 | C2 | C3 | H9 | 109.277 | |
C2 | C3 | H10 | 109.277 | C3 | C2 | H7 | 110.452 | |
C3 | C2 | H8 | 110.452 | C3 | C4 | C5 | 112.955 | |
C3 | C4 | H11 | 109.247 | C3 | C4 | H12 | 109.247 | |
C4 | C3 | H9 | 109.584 | C4 | C3 | H10 | 109.584 | |
C4 | C5 | H13 | 111.519 | C4 | C5 | H14 | 111.296 | |
C4 | C5 | H15 | 111.296 | C5 | C4 | H11 | 109.624 | |
C5 | C4 | H12 | 109.624 | H7 | C2 | H8 | 108.292 | |
H9 | C3 | H10 | 106.216 | H11 | C4 | H12 | 105.899 | |
H13 | C5 | H14 | 107.594 | H13 | C5 | H15 | 107.594 | |
H14 | C5 | H15 | 107.332 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.114 | |||
2 | C | -0.141 | |||
3 | C | -0.038 | |||
4 | C | -0.076 | |||
5 | C | -0.049 | |||
6 | H | 0.083 | |||
7 | H | 0.060 | |||
8 | H | 0.060 | |||
9 | H | 0.035 | |||
10 | H | 0.035 | |||
11 | H | 0.024 | |||
12 | H | 0.024 | |||
13 | H | 0.029 | |||
14 | H | 0.034 | |||
15 | H | 0.034 |
x | y | z | Total | |
---|---|---|---|---|
-1.616 | 0.214 | 0.000 | 1.630 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.579 | -1.539 | 0.000 |
y | -1.539 | 11.686 | 0.000 |
z | 0.000 | 0.000 | 7.398 |
<r2> | 265.744 |
---|---|
(<r2>)1/2 | 16.302 |